Wall clock time and date at job start Mon Jan 13 2020 15:48:21 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= -1 * 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 1.52993 * 1 3 3 C 1.53002 * 110.34907 * 2 1 4 4 O 1.44315 * 110.39446 * 122.30272 * 2 1 3 5 Xx 1.43465 * 104.66472 * 142.48058 * 4 2 1 6 5 C 1.57001 * 127.55709 * 140.38850 * 5 4 2 7 6 C 1.55156 * 111.03567 * 64.60432 * 6 5 4 8 7 C 1.54332 * 102.94209 * 153.58956 * 7 6 5 9 8 N 1.47015 * 107.26886 * 337.80910 * 8 7 6 10 9 C 1.34779 * 125.64906 * 178.96951 * 9 8 7 11 10 O 1.21284 * 120.00362 * 179.97438 * 10 9 8 12 11 C 1.50703 * 119.99668 * 359.96444 * 10 9 8 13 12 C 1.52998 * 109.47094 * 179.97438 * 12 10 9 14 13 C 1.53007 * 109.47299 * 180.02562 * 13 12 10 15 14 C 1.50690 * 109.47023 * 179.97438 * 14 13 12 16 15 N 1.32104 * 126.53698 * 269.67910 * 15 14 13 17 16 N 1.28942 * 107.64557 * 179.87535 * 16 15 14 18 17 N 1.28784 * 108.89094 * 0.40217 * 17 16 15 19 18 N 1.28943 * 108.89337 * 359.74696 * 18 17 16 20 19 C 1.47431 * 108.70730 * 358.93962 * 9 8 7 21 20 O 1.43477 * 104.88952 * 320.65373 * 5 4 2 22 21 C 1.43952 * 104.84515 * 39.29425 * 21 5 4 23 22 C 1.53005 * 110.53003 * 217.70589 * 22 21 5 24 23 C 1.52996 * 110.31680 * 95.39539 * 22 21 5 25 24 H 1.09000 * 109.47324 * 299.15076 * 1 2 3 26 25 H 1.09007 * 109.47655 * 59.15102 * 1 2 3 27 26 H 1.09007 * 109.47674 * 179.15342 * 1 2 3 28 27 H 1.08999 * 109.47056 * 180.84861 * 3 2 1 29 28 H 1.09000 * 109.46902 * 300.84410 * 3 2 1 30 29 H 1.08999 * 109.47103 * 60.84746 * 3 2 1 31 30 H 1.09002 * 110.88711 * 300.70193 * 6 5 4 32 31 H 1.08996 * 110.72238 * 271.95870 * 7 6 5 33 32 H 1.09009 * 110.71921 * 35.23083 * 7 6 5 34 33 H 1.08996 * 109.88132 * 218.38812 * 8 7 6 35 34 H 1.08998 * 110.00384 * 97.29733 * 8 7 6 36 35 H 1.09003 * 109.46940 * 299.99768 * 12 10 9 37 36 H 1.08999 * 109.47125 * 59.99561 * 12 10 9 38 37 H 1.09003 * 109.47321 * 299.99881 * 13 12 10 39 38 H 1.08999 * 109.47210 * 59.99960 * 13 12 10 40 39 H 1.09003 * 109.46617 * 300.00043 * 14 13 12 41 40 H 1.08999 * 109.47242 * 59.99710 * 14 13 12 42 41 H 1.08998 * 110.36348 * 265.28842 * 20 9 8 43 42 H 1.09004 * 110.36685 * 142.96854 * 20 9 8 44 43 H 1.08998 * 109.47596 * 175.40484 * 23 22 21 45 44 H 1.08994 * 109.47161 * 295.41001 * 23 22 21 46 45 H 1.09008 * 109.46897 * 55.40712 * 23 22 21 47 46 H 1.09001 * 109.46670 * 304.71722 * 24 22 21 48 47 H 1.08999 * 109.47312 * 64.71379 * 24 22 21 49 48 H 1.08998 * 109.47562 * 184.72123 * 24 22 21 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 1.5299 0.0000 0.0000 3 6 2.0620 1.4345 0.0000 4 8 2.0328 -0.7229 1.1433 5 6 4.5597 -1.6290 1.3941 6 6 4.3777 -2.5095 2.6585 7 6 5.7676 -3.1578 2.8312 8 7 6.4344 -3.1161 1.5216 9 6 7.6766 -3.5676 1.2579 10 8 8.1273 -3.4822 0.1352 11 6 8.5057 -4.1784 2.3582 12 6 9.8630 -4.6061 1.7966 13 6 10.7046 -5.2269 2.9135 14 6 12.0412 -5.6487 2.3601 15 7 12.3426 -6.8272 1.8449 16 7 13.5798 -6.7909 1.4835 17 7 14.0624 -5.6304 1.7644 18 7 13.1366 -4.9125 2.3031 19 6 5.5190 -2.4993 0.5443 20 8 2.8274 -1.8610 -0.6589 21 6 2.0673 -0.7751 -1.2204 22 6 0.9088 -1.3108 -2.0640 23 6 2.9708 0.1236 -2.0671 24 1 -0.3634 0.5006 0.8975 25 1 -0.3635 0.5270 -0.8823 26 1 -0.3635 -1.0276 -0.0152 27 1 3.1517 1.4179 -0.0152 28 1 1.6943 1.9584 -0.8823 29 1 1.7190 1.9493 0.8975 30 1 5.0193 -0.6733 1.6463 31 1 4.1285 -1.8952 3.5237 32 1 3.6153 -3.2706 2.4920 33 1 5.6564 -4.1917 3.1578 34 1 6.3515 -2.5989 3.5625 35 1 8.6548 -3.4449 3.1507 36 1 7.9890 -5.0493 2.7617 37 1 9.7136 -5.3397 1.0043 38 1 10.3799 -3.7355 1.3928 39 1 10.8540 -4.4936 3.7061 40 1 10.1876 -6.0976 3.3169 41 1 4.9608 -3.2680 0.0098 42 1 6.0755 -1.8770 -0.1565 43 1 0.2980 -0.4782 -2.4131 44 1 1.3049 -1.8552 -2.9211 45 1 0.2980 -1.9808 -1.4587 46 1 3.8125 0.4641 -1.4640 47 1 3.3418 -0.4383 -2.9242 48 1 2.4019 0.9853 -2.4162 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=-1 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 REAL300019970579.mol2 49 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 15:48:21 Heat of formation + Delta-G solvation = 111.578433 kcal Electronic energy + Delta-G solvation = -29307.375723 eV Core-core repulsion = 25054.843009 eV Total energy + Delta-G solvation = -4252.532714 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.210 amu Computer time = 5.51 seconds Orbital eigenvalues (eV) -40.97091 -40.55617 -38.58919 -37.98544 -34.58207 -33.26043 -32.19123 -31.06318 -30.46592 -30.44347 -29.47051 -29.31927 -28.97676 -26.75611 -25.84295 -24.11421 -22.39614 -22.05380 -21.36270 -20.52851 -19.57554 -19.33152 -17.97281 -17.47116 -16.92643 -16.01000 -15.92519 -15.60725 -15.25165 -14.75794 -14.51911 -14.33123 -14.14137 -13.82145 -13.63436 -13.44342 -13.19691 -13.17785 -12.89461 -12.85422 -12.66003 -12.37782 -12.36416 -12.26955 -12.21112 -12.01485 -11.89648 -11.67149 -11.56433 -11.41241 -11.26357 -11.11641 -11.00525 -10.54055 -10.12773 -9.81893 -9.34824 -9.30540 -9.03280 -8.83152 -8.44202 -8.28059 -8.25458 -7.56348 -4.83426 -1.68570 2.31725 2.37482 3.25431 3.43878 3.79137 3.89589 4.25883 4.33504 4.38244 4.48266 4.61024 4.62353 4.72488 4.81721 4.84490 4.91352 4.92938 4.99456 5.02828 5.12875 5.17701 5.19066 5.21896 5.24211 5.29939 5.39620 5.43253 5.44603 5.48220 5.55120 5.65426 5.68126 5.76608 5.80152 5.83520 5.97721 6.02283 6.08694 6.22443 6.28867 6.49849 6.55986 6.79662 6.88091 7.10067 7.59461 7.81853 8.08861 8.19013 8.68607 11.44331 Molecular weight = 323.21amu Principal moments of inertia in cm(-1) A = 0.028977 B = 0.002024 C = 0.001971 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 966.061341 B =13829.715486 C =14205.007355 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.150 3.850 3 C -0.153 4.153 4 O -0.535 6.535 5 C 0.273 3.727 6 C -0.164 4.164 7 C 0.103 3.897 8 N -0.630 5.630 9 C 0.535 3.465 10 O -0.513 6.513 11 C -0.130 4.130 12 C -0.095 4.095 13 C 0.001 3.999 14 C 0.053 3.947 15 N -0.390 5.390 16 N -0.200 5.200 17 N -0.200 5.200 18 N -0.390 5.390 19 C 0.071 3.929 20 O -0.524 6.524 21 C 0.149 3.851 22 C -0.145 4.145 23 C -0.155 4.155 24 H 0.064 0.936 25 H 0.060 0.940 26 H 0.066 0.934 27 H 0.062 0.938 28 H 0.060 0.940 29 H 0.064 0.936 30 H 0.156 0.844 31 H 0.118 0.882 32 H 0.125 0.875 33 H 0.096 0.904 34 H 0.091 0.909 35 H 0.097 0.903 36 H 0.098 0.902 37 H 0.070 0.930 38 H 0.070 0.930 39 H 0.066 0.934 40 H 0.067 0.933 41 H 0.111 0.889 42 H 0.110 0.890 43 H 0.061 0.939 44 H 0.066 0.934 45 H 0.066 0.934 46 H 0.062 0.938 47 H 0.066 0.934 48 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -30.536 16.156 1.740 34.591 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 -0.202 4.202 2 C 0.090 3.910 3 C -0.211 4.211 4 O -0.471 6.471 5 C 0.250 3.750 6 C -0.201 4.201 7 C -0.019 4.019 8 N -0.371 5.371 9 C 0.325 3.675 10 O -0.386 6.386 11 C -0.170 4.170 12 C -0.135 4.135 13 C -0.039 4.039 14 C -0.229 4.229 15 N -0.255 5.255 16 N -0.191 5.191 17 N -0.191 5.191 18 N -0.255 5.255 19 C -0.050 4.050 20 O -0.459 6.459 21 C 0.089 3.911 22 C -0.202 4.202 23 C -0.212 4.212 24 H 0.083 0.917 25 H 0.079 0.921 26 H 0.085 0.915 27 H 0.081 0.919 28 H 0.079 0.921 29 H 0.083 0.917 30 H 0.173 0.827 31 H 0.136 0.864 32 H 0.143 0.857 33 H 0.114 0.886 34 H 0.109 0.891 35 H 0.115 0.885 36 H 0.116 0.884 37 H 0.089 0.911 38 H 0.089 0.911 39 H 0.085 0.915 40 H 0.085 0.915 41 H 0.129 0.871 42 H 0.128 0.872 43 H 0.080 0.920 44 H 0.084 0.916 45 H 0.085 0.915 46 H 0.081 0.919 47 H 0.085 0.915 48 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges -28.835 15.400 1.104 32.708 hybrid contribution -1.485 0.508 -0.056 1.570 sum -30.319 15.908 1.048 34.255 Atomic orbital electron populations 1.22418 0.93371 1.02806 1.01601 1.23212 0.91598 0.88843 0.87392 1.22515 1.02008 0.94778 1.01773 1.95002 1.71008 1.58381 1.22745 1.33755 0.57050 1.00233 0.83962 1.23649 0.98264 1.01581 0.96602 1.22281 0.89992 1.03252 0.86420 1.48877 1.15001 1.63169 1.10078 1.20956 0.78807 0.76925 0.90809 1.90791 1.69597 1.54570 1.23630 1.21772 0.96897 1.01724 0.96558 1.21337 0.91601 1.01838 0.98689 1.19332 0.89341 0.99255 0.96012 1.25182 0.97146 0.91459 1.09120 1.74595 1.09567 1.22707 1.18603 1.77921 1.02513 1.16674 1.22015 1.77917 1.24528 0.99927 1.16769 1.74591 0.98957 1.30690 1.21279 1.22711 0.90172 0.98919 0.93207 1.94946 1.70691 1.39274 1.41015 1.23202 0.92338 0.90448 0.85151 1.22427 0.97796 1.01058 0.98902 1.22538 0.99733 0.99613 0.99323 0.91680 0.92101 0.91462 0.91898 0.92076 0.91682 0.82737 0.86393 0.85738 0.88574 0.89051 0.88470 0.88411 0.91094 0.91114 0.91499 0.91474 0.87142 0.87174 0.92021 0.91564 0.91475 0.91906 0.91533 0.92050 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 58. 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 -0.14 -1.31 7.78 37.15 0.29 -1.02 16 2 C 0.15 1.64 1.57 -89.98 -0.14 1.50 16 3 C -0.15 -1.27 7.79 37.16 0.29 -0.98 16 4 O -0.54 -7.41 14.24 -59.50 -0.85 -8.26 16 5 C 0.27 1.62 7.56 -24.58 -0.19 1.43 16 6 C -0.16 -0.58 6.95 -24.89 -0.17 -0.75 16 7 C 0.10 0.38 6.49 -3.06 -0.02 0.36 16 8 N -0.63 -5.07 3.33 -170.52 -0.57 -5.63 16 9 C 0.53 6.54 7.85 -10.98 -0.09 6.46 16 10 O -0.51 -8.89 16.24 5.55 0.09 -8.80 16 11 C -0.13 -1.44 4.89 -27.88 -0.14 -1.58 16 12 C -0.10 -1.67 4.49 -26.73 -0.12 -1.79 16 13 C 0.00 0.03 5.84 -27.88 -0.16 -0.13 16 14 C 0.05 1.49 7.62 -156.72 -1.19 0.30 16 15 N -0.39 -12.02 12.43 32.43 0.40 -11.61 16 16 N -0.20 -6.52 13.47 60.35 0.81 -5.71 16 17 N -0.20 -6.52 13.47 60.35 0.81 -5.70 16 18 N -0.39 -11.99 12.43 32.43 0.40 -11.58 16 19 C 0.07 0.57 6.42 -2.53 -0.02 0.55 16 20 O -0.52 -7.58 13.60 -59.50 -0.81 -8.39 16 21 C 0.15 1.69 1.56 -89.97 -0.14 1.55 16 22 C -0.14 -1.38 7.78 37.16 0.29 -1.09 16 23 C -0.15 -1.40 7.77 37.16 0.29 -1.11 16 24 H 0.06 0.56 8.14 -51.93 -0.42 0.14 16 25 H 0.06 0.41 7.00 -51.92 -0.36 0.05 16 26 H 0.07 0.66 6.61 -51.93 -0.34 0.32 16 27 H 0.06 0.51 6.62 -51.93 -0.34 0.17 16 28 H 0.06 0.39 7.01 -51.93 -0.36 0.03 16 29 H 0.06 0.52 8.14 -51.93 -0.42 0.10 16 30 H 0.16 0.44 8.14 -51.93 -0.42 0.01 16 31 H 0.12 0.19 8.14 -51.93 -0.42 -0.23 16 32 H 0.12 0.57 8.14 -51.92 -0.42 0.14 16 33 H 0.10 0.27 8.14 -51.93 -0.42 -0.15 16 34 H 0.09 0.16 8.14 -51.93 -0.42 -0.26 16 35 H 0.10 0.81 8.14 -51.93 -0.42 0.39 16 36 H 0.10 0.86 8.14 -51.93 -0.42 0.43 16 37 H 0.07 1.41 8.10 -51.93 -0.42 0.99 16 38 H 0.07 1.39 8.10 -51.93 -0.42 0.97 16 39 H 0.07 1.18 8.14 -51.93 -0.42 0.75 16 40 H 0.07 1.19 8.14 -51.93 -0.42 0.77 16 41 H 0.11 1.09 7.93 -51.93 -0.41 0.68 16 42 H 0.11 0.97 8.04 -51.93 -0.42 0.55 16 43 H 0.06 0.44 6.90 -51.93 -0.36 0.08 16 44 H 0.07 0.63 8.14 -51.93 -0.42 0.20 16 45 H 0.07 0.69 6.72 -51.92 -0.35 0.34 16 46 H 0.06 0.56 6.73 -51.93 -0.35 0.21 16 47 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 48 H 0.06 0.42 6.91 -51.93 -0.36 0.06 16 LS Contribution 384.06 15.07 5.79 5.79 Total: -1.00 -44.13 384.06 -5.13 -49.26 By element: Atomic # 1 Polarization: 16.94 SS G_CDS: -10.00 Total: 6.94 kcal Atomic # 6 Polarization: 4.91 SS G_CDS: -1.22 Total: 3.69 kcal Atomic # 7 Polarization: -42.11 SS G_CDS: 1.86 Total: -40.24 kcal Atomic # 8 Polarization: -23.88 SS G_CDS: -1.57 Total: -25.44 kcal Total LS contribution 5.79 Total: 5.79 kcal Total: -44.13 -5.13 -49.26 kcal The number of atoms in the molecule is 48 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. REAL300019970579.mol2 49 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 160.838 kcal (2) G-P(sol) polarization free energy of solvation -44.130 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.708 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.129 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 111.578 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.51 seconds