Wall clock time and date at job start Mon Jan 13 2020 20:52:11 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52996 * 1 3 3 C 1.53004 * 110.43815 * 2 1 4 4 O 1.44319 * 110.39563 * 122.35871 * 2 1 3 5 Xx 1.43469 * 104.66116 * 142.48123 * 4 2 1 6 5 C 1.56996 * 127.55351 * 140.38926 * 5 4 2 7 6 C 1.52998 * 109.47296 * 180.02562 * 6 5 4 8 7 C 1.55157 * 111.00288 * 66.45737 * 7 6 5 9 8 C 1.54324 * 102.94166 * 153.57828 * 8 7 6 10 9 N 1.47023 * 107.27225 * 337.80668 * 9 8 7 11 10 C 1.34772 * 125.64997 * 178.91087 * 10 9 8 12 11 O 1.21279 * 120.00159 * 180.02562 * 11 10 9 13 12 C 1.50707 * 119.99926 * 0.02562 * 11 10 9 14 13 H 1.08990 * 109.46905 * 40.00676 * 13 11 10 15 14 N 1.46898 * 109.47045 * 160.00562 * 13 11 10 16 15 H 1.00903 * 109.47166 * 59.99671 * 15 13 11 17 16 H 1.00898 * 109.47577 * 180.02562 * 15 13 11 18 17 H 1.00901 * 109.47262 * 300.00269 * 15 13 11 19 18 C 1.52996 * 109.47058 * 280.00535 * 13 11 10 20 19 C 1.52998 * 109.46929 * 175.00132 * 19 13 11 21 20 C 1.50706 * 109.47348 * 179.97438 * 20 19 13 22 21 O 1.21924 * 119.99602 * 359.97438 * 21 20 19 23 22 O 1.21919 * 120.00320 * 179.72438 * 21 20 19 24 23 C 1.47426 * 108.70308 * 359.16783 * 10 9 8 25 24 O 1.43468 * 104.89114 * 320.65758 * 5 4 2 26 25 C 1.43959 * 104.84988 * 39.29413 * 25 5 4 27 26 C 1.53000 * 110.52924 * 217.70884 * 26 25 5 28 27 C 1.52998 * 110.31607 * 95.38858 * 26 25 5 29 28 H 1.08998 * 109.47346 * 299.08432 * 1 2 3 30 29 H 1.08997 * 109.47349 * 59.09721 * 1 2 3 31 30 H 1.09013 * 109.46834 * 179.09467 * 1 2 3 32 31 H 1.08999 * 109.47303 * 180.90413 * 3 2 1 33 32 H 1.08996 * 109.47247 * 300.91179 * 3 2 1 34 33 H 1.09005 * 109.46673 * 60.90398 * 3 2 1 35 34 H 1.08997 * 109.47195 * 60.00234 * 6 5 4 36 35 H 1.08999 * 109.47456 * 300.00486 * 6 5 4 37 36 H 1.08995 * 110.91613 * 302.55020 * 7 6 5 38 37 H 1.09001 * 110.72344 * 35.21371 * 8 7 6 39 38 H 1.09003 * 110.71976 * 271.93773 * 8 7 6 40 39 H 1.09001 * 109.88344 * 218.38963 * 9 8 7 41 40 H 1.08997 * 110.01293 * 97.29352 * 9 8 7 42 41 H 1.09000 * 109.47441 * 55.00222 * 19 13 11 43 42 H 1.09002 * 109.47087 * 294.99668 * 19 13 11 44 43 H 1.09001 * 109.47671 * 60.00109 * 20 19 13 45 44 H 1.08998 * 109.47454 * 300.00107 * 20 19 13 46 45 H 1.08999 * 110.36792 * 142.74061 * 24 10 9 47 46 H 1.09003 * 110.36421 * 265.06543 * 24 10 9 48 47 H 1.09005 * 109.46648 * 175.40406 * 27 26 25 49 48 H 1.09002 * 109.47076 * 295.39639 * 27 26 25 50 49 H 1.08994 * 109.47592 * 55.40230 * 27 26 25 51 50 H 1.08998 * 109.47120 * 304.72061 * 28 26 25 52 51 H 1.09001 * 109.47205 * 64.72265 * 28 26 25 53 52 H 1.09009 * 109.47146 * 184.72607 * 28 26 25 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0642 1.4337 0.0000 4 8 2.0329 -0.7240 1.1427 5 6 4.5598 -1.6303 1.3924 6 6 5.5071 -2.4237 0.4901 7 6 5.9007 -1.5997 -0.7642 8 6 7.2756 -2.1875 -1.1463 9 7 7.8312 -2.8181 0.0599 10 6 9.0118 -3.4637 0.1360 11 8 9.3714 -3.9481 1.1880 12 6 9.8852 -3.5836 -1.0864 13 1 9.8626 -2.6463 -1.6423 14 7 11.2648 -3.8762 -0.6756 15 1 11.2857 -4.7438 -0.1609 16 1 11.8497 -3.9561 -1.4939 17 1 11.6070 -3.1294 -0.0897 18 6 9.3664 -4.7161 -1.9747 19 6 10.1751 -4.7572 -3.2728 20 6 9.6646 -5.8732 -4.1477 21 8 8.7399 -6.5712 -3.7677 22 8 10.1732 -6.0751 -5.2371 23 6 6.8802 -2.6327 1.1711 24 8 2.8275 -1.8602 -0.6607 25 6 2.0674 -0.7737 -1.2212 26 6 0.9089 -1.3087 -2.0653 27 6 2.9709 0.1260 -2.0669 28 1 -0.3634 0.4995 0.8981 29 1 -0.3634 0.5278 -0.8817 30 1 -0.3633 -1.0277 -0.0162 31 1 3.1540 1.4154 -0.0162 32 1 1.6964 1.9585 -0.8817 33 1 1.7228 1.9486 0.8980 34 1 4.3907 -2.1822 2.3169 35 1 5.0044 -0.6622 1.6233 36 1 5.0657 -3.3793 0.2072 37 1 5.9886 -0.5414 -0.5185 38 1 5.1797 -1.7517 -1.5674 39 1 7.9375 -1.3912 -1.4867 40 1 7.1571 -2.9325 -1.9330 41 1 8.3154 -4.5436 -2.2067 42 1 9.4717 -5.6661 -1.4508 43 1 11.2261 -4.9297 -3.0409 44 1 10.0699 -3.8072 -3.7968 45 1 6.8591 -3.5197 1.8043 46 1 7.1482 -1.7535 1.7570 47 1 0.2981 -0.4756 -2.4135 48 1 1.3051 -1.8521 -2.9231 49 1 0.2982 -1.9792 -1.4609 50 1 3.8125 0.4659 -1.4634 51 1 3.3419 -0.4350 -2.9246 52 1 2.4018 0.9881 -2.4150 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008423004.mol2 53 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:52:11 Heat of formation + Delta-G solvation = 18.954508 kcal Electronic energy + Delta-G solvation = -32250.865456 eV Core-core repulsion = 27796.026157 eV Total energy + Delta-G solvation = -4454.839299 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.231 amu Computer time = 3.91 seconds Orbital eigenvalues (eV) -43.14886 -40.84305 -39.32570 -39.21614 -38.41755 -35.21818 -34.06652 -33.96129 -33.44315 -31.78368 -31.52062 -30.03520 -29.94681 -29.66423 -27.36484 -26.50148 -25.13235 -24.07533 -23.07453 -22.23989 -22.03350 -20.87618 -20.44462 -19.08103 -18.85037 -18.68744 -18.60683 -17.99082 -17.07691 -16.68581 -16.53241 -16.28344 -16.05682 -15.65696 -15.49186 -15.40114 -15.31664 -14.97190 -14.77418 -14.57735 -14.30933 -14.11749 -13.84086 -13.76887 -13.58322 -13.55771 -13.39141 -13.24279 -13.01932 -12.99598 -12.92376 -12.80773 -12.49909 -12.30079 -12.24915 -12.13388 -12.07904 -11.93725 -11.76792 -10.77425 -10.06959 -9.74865 -9.16352 -9.05196 -8.91905 -8.60729 -5.56346 -2.38283 -0.25305 0.20156 0.67926 1.73820 1.92579 1.97103 2.38828 2.46403 2.59082 2.71298 2.77877 2.81825 3.12892 3.25788 3.35910 3.52249 3.55784 3.64659 3.69157 3.74233 3.85568 3.92581 3.94165 3.97433 4.04555 4.09055 4.15889 4.16651 4.28168 4.34216 4.47132 4.51203 4.57280 4.60402 4.66075 4.74597 4.79074 4.81712 4.93834 5.01386 5.02669 5.06840 5.10304 5.20852 5.22410 5.23599 5.36469 5.57584 5.71114 5.83689 6.37595 9.17684 9.44378 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C 0.151 3.849 3 C -0.153 4.153 4 O -0.530 6.530 5 C 0.266 3.734 6 C -0.152 4.152 7 C -0.120 4.120 8 C 0.078 3.922 9 N -0.595 5.595 10 C 0.527 3.473 11 O -0.528 6.528 12 C 0.010 3.990 13 H 0.160 0.840 14 N -0.620 5.620 15 H 0.441 0.559 16 H 0.444 0.556 17 H 0.433 0.567 18 C -0.115 4.115 19 C -0.199 4.199 20 C 0.488 3.512 21 O -0.686 6.686 22 O -0.683 6.683 23 C 0.127 3.873 24 O -0.519 6.519 25 C 0.152 3.848 26 C -0.147 4.147 27 C -0.156 4.156 28 H 0.067 0.933 29 H 0.063 0.937 30 H 0.069 0.931 31 H 0.060 0.940 32 H 0.063 0.937 33 H 0.066 0.934 34 H 0.127 0.873 35 H 0.122 0.878 36 H 0.130 0.870 37 H 0.086 0.914 38 H 0.114 0.886 39 H 0.085 0.915 40 H 0.093 0.907 41 H 0.115 0.885 42 H 0.098 0.902 43 H 0.057 0.943 44 H 0.076 0.924 45 H 0.104 0.896 46 H 0.088 0.912 47 H 0.063 0.937 48 H 0.068 0.932 49 H 0.068 0.932 50 H 0.061 0.939 51 H 0.067 0.933 52 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.326 15.682 14.477 23.291 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.205 4.205 2 C 0.091 3.909 3 C -0.210 4.210 4 O -0.465 6.465 5 C 0.225 3.775 6 C -0.171 4.171 7 C -0.157 4.157 8 C -0.044 4.044 9 N -0.327 5.327 10 C 0.313 3.687 11 O -0.405 6.405 12 C -0.098 4.098 13 H 0.177 0.823 14 N -0.022 5.022 15 H 0.272 0.728 16 H 0.276 0.724 17 H 0.260 0.740 18 C -0.153 4.153 19 C -0.240 4.240 20 C 0.322 3.678 21 O -0.601 6.601 22 O -0.598 6.598 23 C 0.005 3.995 24 O -0.455 6.455 25 C 0.092 3.908 26 C -0.204 4.204 27 C -0.213 4.213 28 H 0.086 0.914 29 H 0.082 0.918 30 H 0.088 0.912 31 H 0.079 0.921 32 H 0.082 0.918 33 H 0.085 0.915 34 H 0.145 0.855 35 H 0.140 0.860 36 H 0.147 0.853 37 H 0.105 0.895 38 H 0.132 0.868 39 H 0.104 0.896 40 H 0.111 0.889 41 H 0.133 0.867 42 H 0.116 0.884 43 H 0.075 0.925 44 H 0.095 0.905 45 H 0.123 0.877 46 H 0.106 0.894 47 H 0.082 0.918 48 H 0.087 0.913 49 H 0.087 0.913 50 H 0.080 0.920 51 H 0.086 0.914 52 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 9.514 14.703 15.113 23.132 hybrid contribution -0.068 0.548 -0.139 0.569 sum 9.446 15.251 14.974 23.368 Atomic orbital electron populations 1.22446 0.92940 1.03142 1.01949 1.23321 0.91924 0.88721 0.86967 1.22526 1.01686 0.94628 1.02186 1.94998 1.71026 1.58096 1.22430 1.31764 0.58678 1.01102 0.85968 1.23246 0.92373 1.03518 0.97967 1.22841 0.95095 0.99202 0.98598 1.22628 0.96090 0.98414 0.87277 1.48177 1.17844 1.53580 1.13130 1.19484 0.82132 0.78635 0.88482 1.90914 1.72394 1.47295 1.29895 1.23485 0.80145 1.08429 0.97774 0.82289 1.42298 1.16069 1.22133 1.21653 0.72779 0.72381 0.73951 1.22027 1.04260 0.93962 0.95036 1.22982 0.98195 1.06473 0.96310 1.18009 0.82784 0.82284 0.84725 1.90736 1.36476 1.53841 1.79093 1.90764 1.66626 1.76000 1.26385 1.22201 0.84065 1.04123 0.89085 1.94926 1.70598 1.39103 1.40833 1.23250 0.92500 0.90239 0.84849 1.22457 0.97785 1.01297 0.98908 1.22579 0.99687 0.99851 0.99161 0.91430 0.91834 0.91231 0.92052 0.91815 0.91479 0.85506 0.86032 0.85251 0.89550 0.86791 0.89646 0.88861 0.86711 0.88406 0.92492 0.90543 0.87745 0.89430 0.91827 0.91286 0.91266 0.92039 0.91396 0.91829 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 43. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.15 -0.29 7.79 37.16 0.29 0.00 16 2 C 0.15 0.39 1.57 -89.98 -0.14 0.25 16 3 C -0.15 0.02 7.79 37.16 0.29 0.31 16 4 O -0.53 -2.87 14.24 -59.50 -0.85 -3.72 16 5 C 0.27 -1.85 9.84 37.16 0.37 -1.49 16 6 C -0.15 1.16 3.00 -88.59 -0.27 0.89 16 7 C -0.12 0.91 6.05 -24.90 -0.15 0.75 16 8 C 0.08 -0.70 6.18 -3.06 -0.02 -0.72 16 9 N -0.60 5.39 3.33 -170.65 -0.57 4.83 16 10 C 0.53 -5.10 7.04 -10.98 -0.08 -5.18 16 11 O -0.53 3.70 16.47 5.56 0.09 3.79 16 12 C 0.01 -0.13 2.44 -68.86 -0.17 -0.30 16 13 H 0.16 -2.53 7.52 -51.93 -0.39 -2.93 16 14 N -0.62 11.86 3.91 -5.66 -0.02 11.84 16 15 H 0.44 -8.36 8.46 -39.29 -0.33 -8.69 16 16 H 0.44 -9.09 7.26 -39.29 -0.29 -9.37 16 17 H 0.43 -9.81 8.96 -39.29 -0.35 -10.16 16 18 C -0.12 0.55 4.10 -26.73 -0.11 0.44 16 19 C -0.20 -0.12 5.53 -27.88 -0.15 -0.27 16 20 C 0.49 6.91 8.06 36.01 0.29 7.20 16 21 O -0.69 -12.33 16.88 -20.23 -0.34 -12.67 16 22 O -0.68 -13.73 18.00 -20.22 -0.36 -14.09 16 23 C 0.13 -1.17 6.37 -2.64 -0.02 -1.19 16 24 O -0.52 -2.03 12.59 -59.50 -0.75 -2.78 16 25 C 0.15 0.32 1.56 -89.98 -0.14 0.18 16 26 C -0.15 -0.27 7.78 37.16 0.29 0.02 16 27 C -0.16 0.14 7.77 37.16 0.29 0.43 16 28 H 0.07 0.13 8.14 -51.93 -0.42 -0.29 16 29 H 0.06 0.00 7.00 -51.93 -0.36 -0.37 16 30 H 0.07 0.22 6.61 -51.92 -0.34 -0.13 16 31 H 0.06 -0.08 6.61 -51.93 -0.34 -0.42 16 32 H 0.06 -0.09 7.00 -51.93 -0.36 -0.46 16 33 H 0.07 0.01 8.14 -51.93 -0.42 -0.41 16 34 H 0.13 -1.15 8.14 -51.93 -0.42 -1.57 16 35 H 0.12 -1.25 8.11 -51.93 -0.42 -1.67 16 36 H 0.13 -0.67 8.14 -51.93 -0.42 -1.09 16 37 H 0.09 -0.77 8.01 -51.93 -0.42 -1.19 16 38 H 0.11 -0.52 7.42 -51.93 -0.39 -0.90 16 39 H 0.09 -0.98 7.94 -51.93 -0.41 -1.39 16 40 H 0.09 -0.68 6.68 -51.93 -0.35 -1.03 16 41 H 0.11 -0.25 6.56 -51.93 -0.34 -0.59 16 42 H 0.10 -0.31 8.10 -51.93 -0.42 -0.73 16 43 H 0.06 -0.21 6.75 -51.93 -0.35 -0.56 16 44 H 0.08 -0.08 8.14 -51.93 -0.42 -0.50 16 45 H 0.10 -0.87 8.04 -51.93 -0.42 -1.28 16 46 H 0.09 -0.98 8.03 -51.93 -0.42 -1.40 16 47 H 0.06 0.00 6.90 -51.93 -0.36 -0.36 16 48 H 0.07 0.13 8.14 -51.93 -0.42 -0.30 16 49 H 0.07 0.22 6.72 -51.93 -0.35 -0.13 16 50 H 0.06 -0.14 6.72 -51.93 -0.35 -0.48 16 51 H 0.07 -0.06 8.14 -51.93 -0.42 -0.48 16 52 H 0.06 -0.11 6.90 -51.92 -0.36 -0.47 16 LS Contribution 397.57 15.07 5.99 5.99 Total: 0.00 -47.52 397.57 -7.31 -54.84 By element: Atomic # 1 Polarization: -38.29 SS G_CDS: -11.08 Total: -49.36 kcal Atomic # 6 Polarization: 0.77 SS G_CDS: 0.57 Total: 1.34 kcal Atomic # 7 Polarization: 17.25 SS G_CDS: -0.59 Total: 16.66 kcal Atomic # 8 Polarization: -27.25 SS G_CDS: -2.21 Total: -29.46 kcal Total LS contribution 5.99 Total: 5.99 kcal Total: -47.52 -7.31 -54.84 kcal The number of atoms in the molecule is 52 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300008423004.mol2 53 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 73.792 kcal (2) G-P(sol) polarization free energy of solvation -47.523 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 26.269 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.314 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.837 kcal (6) G-S(sol) free energy of system = (1) + (5) 18.955 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.91 seconds