Wall clock time and date at job start Fri Jan 17 2020 00:18:29 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 O 2 2 C 1.21921 * 1 3 3 O 1.21923 * 120.00575 * 2 1 4 4 C 1.50705 * 119.99872 * 180.02562 * 2 1 3 5 5 O 1.42903 * 109.46710 * 359.97438 * 4 2 1 6 6 C 1.42905 * 113.99544 * 179.97438 * 5 4 2 7 7 C 1.53002 * 109.47086 * 209.99744 * 6 5 4 8 8 C 1.53000 * 109.47233 * 300.00656 * 7 6 5 9 9 C 1.52997 * 109.47060 * 299.99657 * 8 7 6 10 10 N 1.46894 * 109.47515 * 180.02562 * 9 8 7 11 11 H 1.00902 * 109.47526 * 295.00229 * 10 9 8 12 12 H 1.00904 * 109.47041 * 55.00355 * 10 9 8 13 13 C 1.46897 * 109.47468 * 175.00032 * 10 9 8 14 14 C 1.50701 * 109.47186 * 180.02562 * 13 10 9 15 15 C 1.37953 * 120.06254 * 259.99683 * 14 13 10 16 16 C 1.38385 * 120.12687 * 179.97438 * 15 14 13 17 17 C 1.38355 * 120.24088 * 0.04851 * 16 15 14 18 18 C 1.37991 * 120.12376 * 359.97438 * 17 16 15 19 19 C 1.39369 * 119.87565 * 359.72619 * 18 17 16 20 Xx 1.57000 * 120.12134 * 180.27312 * 19 18 17 21 20 O 1.42008 * 119.99967 * 180.27282 * 20 19 18 22 21 O 1.41998 * 120.00056 * 0.27580 * 20 19 18 23 22 C 1.52999 * 109.47317 * 59.99960 * 9 8 7 24 23 C 1.52997 * 109.46915 * 90.00265 * 6 5 4 25 24 H 1.08999 * 109.46716 * 239.99951 * 4 2 1 26 25 H 1.08993 * 109.47024 * 119.99536 * 4 2 1 27 26 H 1.08993 * 109.47057 * 330.00343 * 6 5 4 28 27 H 1.08992 * 109.47063 * 180.02562 * 7 6 5 29 28 H 1.09004 * 109.46733 * 59.99998 * 7 6 5 30 29 H 1.09002 * 109.47398 * 59.99826 * 8 7 6 31 30 H 1.09001 * 109.47194 * 180.02562 * 8 7 6 32 31 H 1.09002 * 109.47153 * 300.00319 * 9 8 7 33 32 H 1.09001 * 109.47207 * 299.99672 * 13 10 9 34 33 H 1.09000 * 109.47184 * 59.99768 * 13 10 9 35 34 H 1.08005 * 119.93531 * 359.97438 * 15 14 13 36 35 H 1.07997 * 119.88099 * 180.02562 * 16 15 14 37 36 H 1.07999 * 119.93275 * 179.97438 * 17 16 15 38 37 H 1.07996 * 120.06444 * 180.02562 * 18 17 16 39 38 H 0.96691 * 113.99943 * 180.02562 * 21 20 19 40 39 H 0.96698 * 113.99989 * 179.97438 * 22 20 19 41 40 H 1.09000 * 109.47486 * 180.02562 * 23 9 8 42 41 H 1.09002 * 109.46716 * 60.00091 * 23 9 8 43 42 H 1.09002 * 109.47153 * 179.97438 * 24 6 5 44 43 H 1.09001 * 109.47289 * 299.99958 * 24 6 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0440 -2.3913 -0.0005 6 6 1.6585 -3.6814 -0.0016 7 6 0.7495 -4.6787 -0.7226 8 6 -0.5972 -4.7558 -0.0005 9 6 -0.3769 -5.2169 1.4416 10 7 -1.6698 -5.2915 2.1348 11 1 -2.0662 -4.3665 2.2080 12 1 -2.2970 -5.8859 1.6138 13 6 -1.4729 -5.8476 3.4801 14 6 -2.7994 -5.9247 4.1910 15 6 -3.1494 -4.9553 5.1080 16 6 -4.3674 -5.0245 5.7612 17 6 -5.2402 -6.0656 5.4997 18 6 -4.9003 -7.0410 4.5847 19 6 -3.6775 -6.9729 3.9194 20 8 -2.0386 -8.0073 2.2003 21 8 -4.1839 -9.1426 2.5978 22 6 0.5322 -4.2197 2.1627 23 6 1.8788 -4.1426 1.4405 24 1 2.5993 -1.3632 0.8894 25 1 2.5993 -1.3625 -0.8906 26 1 2.6179 -3.6264 -0.5160 27 1 1.2180 -5.6628 -0.7231 28 1 0.5925 -4.3501 -1.7500 29 1 -1.0659 -3.7717 0.0003 30 1 -1.2447 -5.4666 -0.5139 31 1 0.0918 -6.2010 1.4408 32 1 -1.0448 -6.8469 3.4011 33 1 -0.7953 -5.2056 4.0430 34 1 -2.4715 -4.1408 5.3165 35 1 -4.6376 -4.2632 6.4780 36 1 -6.1894 -6.1150 6.0126 37 1 -5.5824 -7.8531 4.3809 38 1 -1.8881 -8.7294 1.5752 39 1 -3.8571 -9.7714 1.9399 40 1 0.6895 -4.5485 3.1900 41 1 0.0634 -3.2356 2.1635 42 1 2.3472 -5.1268 1.4397 43 1 2.5264 -3.4321 1.9543 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018491457.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:18:29 Heat of formation + Delta-G solvation = 50.282309 kcal Electronic energy + Delta-G solvation = -26748.604302 eV Core-core repulsion = 22726.247584 eV Total energy + Delta-G solvation = -4022.356717 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 1.54 seconds Orbital eigenvalues (eV) -43.26588 -41.51561 -39.53429 -37.85805 -36.16189 -34.35432 -33.92239 -33.26849 -33.13162 -33.06645 -32.52161 -30.60106 -28.41745 -27.27048 -25.10968 -24.60110 -24.14270 -23.65854 -21.58257 -20.23240 -19.42969 -19.11529 -18.70939 -18.13850 -17.81358 -17.03525 -17.01024 -16.74795 -16.50442 -16.28191 -15.86954 -15.80050 -15.44509 -15.18726 -15.07017 -14.79037 -14.39526 -14.36981 -14.21861 -14.03713 -13.84694 -13.64521 -13.49218 -13.11169 -12.93525 -12.47630 -12.16500 -12.13755 -11.85857 -11.82834 -11.69769 -11.66684 -11.44402 -10.71548 -9.96743 -8.60108 -8.46879 -8.05472 -7.11189 -3.96995 -1.73059 -1.41275 0.03579 0.99345 1.40736 1.79367 1.91666 2.14359 2.26993 2.39915 2.58777 2.65838 2.70091 2.87090 2.91499 3.07347 3.15567 3.22473 3.36701 3.37945 3.58222 3.63195 3.65909 3.72338 3.78128 3.82344 3.92659 3.99001 4.07749 4.08397 4.33760 4.38723 4.45746 4.64710 4.71182 4.74700 4.88999 5.02401 5.24359 5.68091 5.69992 5.75419 6.00071 6.83071 9.57360 9.96927 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.498 3.502 3 O -0.687 6.687 4 C -0.004 4.004 5 O -0.350 6.350 6 C 0.066 3.934 7 C -0.106 4.106 8 C -0.136 4.136 9 C 0.037 3.963 10 N -0.497 5.497 11 H 0.421 0.579 12 H 0.432 0.568 13 C 0.043 3.957 14 C -0.137 4.137 15 C -0.056 4.056 16 C -0.102 4.102 17 C -0.044 4.044 18 C -0.110 4.110 19 C 0.319 3.681 20 O -0.735 6.735 21 O -0.590 6.590 22 C -0.137 4.137 23 C -0.135 4.135 24 H 0.044 0.956 25 H 0.048 0.952 26 H 0.066 0.934 27 H 0.077 0.923 28 H 0.088 0.912 29 H 0.102 0.898 30 H 0.080 0.920 31 H 0.135 0.865 32 H 0.169 0.831 33 H 0.142 0.858 34 H 0.179 0.821 35 H 0.170 0.830 36 H 0.177 0.823 37 H 0.182 0.818 38 H 0.343 0.657 39 H 0.353 0.647 40 H 0.077 0.923 41 H 0.101 0.899 42 H 0.075 0.925 43 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.544 -23.322 15.311 30.589 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 O -0.596 6.596 2 C 0.331 3.669 3 O -0.604 6.604 4 C -0.082 4.082 5 O -0.269 6.269 6 C 0.007 3.993 7 C -0.144 4.144 8 C -0.174 4.174 9 C -0.065 4.065 10 N 0.010 4.990 11 H 0.252 0.748 12 H 0.268 0.732 13 C -0.078 4.078 14 C -0.138 4.138 15 C -0.074 4.074 16 C -0.119 4.119 17 C -0.062 4.062 18 C -0.127 4.127 19 C 0.307 3.693 20 O -0.567 6.567 21 O -0.420 6.420 22 C -0.174 4.174 23 C -0.173 4.173 24 H 0.063 0.937 25 H 0.066 0.934 26 H 0.084 0.916 27 H 0.096 0.904 28 H 0.107 0.893 29 H 0.120 0.880 30 H 0.099 0.901 31 H 0.152 0.848 32 H 0.186 0.814 33 H 0.160 0.840 34 H 0.196 0.804 35 H 0.187 0.813 36 H 0.194 0.806 37 H 0.199 0.801 38 H 0.181 0.819 39 H 0.191 0.809 40 H 0.096 0.904 41 H 0.120 0.880 42 H 0.093 0.907 43 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges -13.040 -22.043 16.377 30.399 hybrid contribution 0.761 -1.987 -1.491 2.598 sum -12.279 -24.030 14.885 30.819 Atomic orbital electron populations 1.90612 1.17592 1.90138 1.61236 1.18007 0.86627 0.85215 0.77007 1.90742 1.74161 1.32558 1.62932 1.24134 0.94152 0.91003 0.98949 1.88085 1.32715 1.11506 1.94594 1.22144 0.96771 0.86652 0.93756 1.21528 0.93342 0.98883 1.00612 1.21981 1.01086 1.04194 0.90099 1.23521 0.81513 1.05640 0.95857 1.44514 1.19079 1.19710 1.15687 0.74786 0.73183 1.22584 0.95820 1.08124 0.81306 1.20212 0.97143 0.93873 1.02560 1.21650 0.98000 0.95687 0.92038 1.21949 0.92566 0.98579 0.98808 1.21720 1.01370 0.90093 0.92990 1.21955 0.95158 1.01835 0.93758 1.28986 0.91573 0.69543 0.79200 1.93087 1.48655 1.49373 1.65634 1.93429 1.36810 1.46875 1.64837 1.22037 0.97285 0.99584 0.98521 1.21969 0.95299 1.02591 0.97443 0.93749 0.93422 0.91553 0.90398 0.89326 0.87952 0.90115 0.84763 0.81378 0.83986 0.80434 0.81298 0.80625 0.80120 0.81921 0.80905 0.90449 0.88049 0.90682 0.89859 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 O -0.68 -16.11 17.40 -26.63 -0.46 -16.58 16 2 C 0.50 10.70 8.13 36.01 0.29 10.99 16 3 O -0.69 -17.74 18.00 -20.23 -0.36 -18.10 16 4 C 0.00 -0.05 6.31 36.01 0.23 0.18 16 5 O -0.35 -2.55 8.17 -55.08 -0.45 -3.00 16 6 C 0.07 0.02 2.92 -26.73 -0.08 -0.06 16 7 C -0.11 0.36 5.66 -26.73 -0.15 0.21 16 8 C -0.14 0.98 5.27 -26.73 -0.14 0.84 16 9 C 0.04 -0.41 2.28 -67.72 -0.15 -0.57 16 10 N -0.50 7.40 1.42 -108.00 -0.15 7.25 16 11 H 0.42 -7.00 8.59 -39.29 -0.34 -7.34 16 12 H 0.43 -6.34 6.95 -39.29 -0.27 -6.61 16 13 C 0.04 -0.64 4.36 -4.98 -0.02 -0.66 16 14 C -0.14 1.87 5.38 -104.29 -0.56 1.31 16 15 C -0.06 0.82 9.66 -39.63 -0.38 0.44 16 16 C -0.10 1.43 10.04 -39.48 -0.40 1.03 16 17 C -0.04 0.58 10.03 -39.63 -0.40 0.18 16 18 C -0.11 1.22 9.75 -39.25 -0.38 0.83 16 19 C 0.32 -3.32 9.76 -38.72 -0.38 -3.70 16 20 O -0.74 5.40 12.34 -57.73 -0.71 4.69 16 21 O -0.59 1.55 17.25 -57.73 -1.00 0.55 16 22 C -0.14 1.10 4.84 -26.73 -0.13 0.97 16 23 C -0.13 0.49 5.63 -26.73 -0.15 0.34 16 24 H 0.04 0.46 7.87 -51.93 -0.41 0.06 16 25 H 0.05 0.56 8.08 -51.93 -0.42 0.14 16 26 H 0.07 0.08 7.79 -51.93 -0.40 -0.32 16 27 H 0.08 -0.45 8.14 -51.93 -0.42 -0.87 16 28 H 0.09 -0.12 8.14 -51.93 -0.42 -0.54 16 29 H 0.10 -0.46 7.68 -51.93 -0.40 -0.85 16 30 H 0.08 -0.73 8.14 -51.93 -0.42 -1.15 16 31 H 0.13 -1.61 8.09 -51.93 -0.42 -2.03 16 32 H 0.17 -2.12 5.76 -51.93 -0.30 -2.42 16 33 H 0.14 -2.38 6.15 -51.93 -0.32 -2.70 16 34 H 0.18 -3.01 8.04 -52.48 -0.42 -3.43 16 35 H 0.17 -2.60 8.06 -52.49 -0.42 -3.02 16 36 H 0.18 -2.63 8.06 -52.49 -0.42 -3.05 16 37 H 0.18 -1.87 7.77 -52.49 -0.41 -2.28 16 38 H 0.34 -2.41 8.90 45.56 0.41 -2.01 16 39 H 0.35 -1.66 8.90 45.56 0.41 -1.26 16 40 H 0.08 -0.86 6.41 -51.93 -0.33 -1.19 16 41 H 0.10 -0.54 7.68 -51.93 -0.40 -0.94 16 42 H 0.07 -0.44 8.14 -51.93 -0.42 -0.86 16 43 H 0.08 -0.12 7.87 -51.93 -0.41 -0.53 16 LS Contribution 345.81 15.07 5.21 5.21 Total: 0.00 -43.11 345.81 -7.71 -50.82 By element: Atomic # 1 Polarization: -36.22 SS G_CDS: -6.98 Total: -43.20 kcal Atomic # 6 Polarization: 15.16 SS G_CDS: -2.81 Total: 12.35 kcal Atomic # 7 Polarization: 7.40 SS G_CDS: -0.15 Total: 7.25 kcal Atomic # 8 Polarization: -29.45 SS G_CDS: -2.99 Total: -32.43 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -43.11 -7.71 -50.82 kcal The number of atoms in the molecule is 43 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. REAL300018491457.mol2 44 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 101.102 kcal (2) G-P(sol) polarization free energy of solvation -43.112 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 57.991 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.708 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.820 kcal (6) G-S(sol) free energy of system = (1) + (5) 50.282 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.54 seconds