Wall clock time and date at job start Thu Jan 16 2020 23:30:19 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 1.53002 * 1 3 3 C 1.53006 * 109.46922 * 2 1 4 4 N 1.46900 * 109.46897 * 60.00365 * 3 2 1 5 5 H 1.00902 * 109.47269 * 59.99587 * 4 3 2 6 6 H 1.00900 * 109.47429 * 299.99951 * 4 3 2 7 7 C 1.46902 * 109.47276 * 179.97438 * 4 3 2 8 8 C 1.50702 * 109.47083 * 179.97438 * 7 4 3 9 9 C 1.37949 * 120.06163 * 259.99721 * 8 7 4 10 10 C 1.38394 * 120.11684 * 179.70263 * 9 8 7 11 11 C 1.38347 * 120.25067 * 0.27905 * 10 9 8 12 12 C 1.37995 * 120.11853 * 359.97438 * 11 10 9 13 13 C 1.39379 * 119.87584 * 0.02562 * 12 11 10 14 Xx 1.56995 * 120.11865 * 179.97438 * 13 12 11 15 14 O 1.42000 * 120.00491 * 0.02562 * 14 13 12 16 15 O 1.41999 * 120.00100 * 179.97438 * 14 13 12 17 16 C 1.50696 * 109.47614 * 120.00180 * 2 1 3 18 17 O 1.21920 * 120.00073 * 240.00473 * 17 2 1 19 18 O 1.21927 * 119.99669 * 60.00081 * 17 2 1 20 19 C 1.50698 * 109.46986 * 240.00834 * 2 1 3 21 20 C 1.38235 * 120.00582 * 119.72614 * 20 2 1 22 21 C 1.38233 * 120.00157 * 179.76261 * 21 20 2 23 22 C 1.38227 * 119.99992 * 0.50810 * 22 21 20 24 23 C 1.38234 * 120.00195 * 359.73873 * 23 22 21 25 24 C 1.38239 * 120.00017 * 0.02562 * 24 23 22 26 25 H 1.09000 * 109.47394 * 59.99451 * 1 2 3 27 26 H 1.09003 * 109.46729 * 179.97438 * 1 2 3 28 27 H 1.09003 * 109.46816 * 299.99635 * 1 2 3 29 28 H 1.08997 * 109.47076 * 300.00672 * 3 2 1 30 29 H 1.08993 * 109.47219 * 180.02562 * 3 2 1 31 30 H 1.09006 * 109.46523 * 60.00276 * 7 4 3 32 31 H 1.08999 * 109.46875 * 300.00131 * 7 4 3 33 32 H 1.08002 * 119.94382 * 359.97438 * 9 8 7 34 33 H 1.08011 * 119.87385 * 180.25875 * 10 9 8 35 34 H 1.07992 * 119.94338 * 179.97438 * 11 10 9 36 35 H 1.07994 * 120.06424 * 180.02562 * 12 11 10 37 36 H 0.96693 * 114.00613 * 180.02562 * 15 14 13 38 37 H 0.96697 * 114.00151 * 180.02562 * 16 14 13 39 38 H 1.08004 * 119.99758 * 359.97438 * 21 20 2 40 39 H 1.08003 * 119.99953 * 180.22708 * 22 21 20 41 40 H 1.08003 * 120.00070 * 179.72616 * 23 22 21 42 41 H 1.08002 * 120.00489 * 179.97438 * 24 23 22 43 42 H 1.07998 * 120.00275 * 179.97438 * 25 24 23 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 2.0400 1.4426 0.0000 4 7 1.5503 2.1350 1.1995 5 1 1.8867 1.6593 2.0233 6 1 0.5413 2.1350 1.1996 7 6 2.0404 3.5198 1.1999 8 6 1.5376 4.2303 2.4301 9 6 0.4453 5.0686 2.3460 10 6 -0.0213 5.7168 3.4763 11 6 0.6076 5.5329 4.6947 12 6 1.7043 4.7006 4.7893 13 6 2.1784 4.0453 3.6543 14 8 4.0732 2.9064 5.0046 15 8 3.9066 2.4307 2.5974 16 6 2.0325 -0.7104 1.2304 17 8 2.7334 -0.1179 2.0329 18 8 1.7379 -1.8777 1.4232 19 6 2.0323 -0.7102 -1.2306 20 6 2.8224 -0.0368 -2.1433 21 6 3.2871 -0.6897 -3.2696 22 6 2.9532 -2.0131 -3.4884 23 6 2.1589 -2.6852 -2.5783 24 6 1.6981 -2.0336 -1.4495 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8901 28 1 1.6765 1.9564 -0.8899 29 1 3.1299 1.4426 -0.0005 30 1 1.6773 4.0339 0.3099 31 1 3.1304 3.5195 1.2000 32 1 -0.0494 5.2160 1.3973 33 1 -0.8794 6.3691 3.4067 34 1 0.2396 6.0415 5.5734 35 1 2.1942 4.5574 5.7410 36 1 4.8308 2.3067 4.9675 37 1 4.6775 1.8695 2.7582 38 1 3.0793 0.9986 -1.9748 39 1 3.9074 -0.1646 -3.9809 40 1 3.3127 -2.5220 -4.3706 41 1 1.8976 -3.7190 -2.7494 42 1 1.0773 -2.5585 -0.7386 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 REAL300018084659.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:30:19 Heat of formation + Delta-G solvation = 122.230402 kcal Electronic energy + Delta-G solvation = -27442.132372 eV Core-core repulsion = 23512.436948 eV Total energy + Delta-G solvation = -3929.695424 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 1.71 seconds Orbital eigenvalues (eV) -42.60575 -41.16554 -39.74564 -38.44182 -35.44663 -34.26811 -33.50272 -33.22878 -32.62312 -32.53981 -31.66201 -30.32826 -28.51845 -27.33493 -24.72987 -24.45827 -23.45251 -23.04763 -22.22724 -20.31903 -19.56940 -18.87779 -18.05884 -17.44429 -17.33663 -17.18463 -16.56011 -16.30394 -15.86212 -15.69368 -15.60202 -15.26739 -15.13331 -14.91694 -14.89014 -14.67691 -14.36952 -14.10983 -13.94327 -13.79204 -13.58076 -13.34031 -13.27975 -13.20312 -12.80203 -12.51387 -11.68028 -11.59827 -11.41489 -11.27588 -11.25713 -11.14961 -10.00645 -9.70231 -9.57449 -9.36331 -9.23079 -8.65346 -6.36446 -3.33264 -1.20713 -0.92193 0.65309 0.74098 0.76944 1.49450 1.96858 2.32396 2.64120 2.76783 2.83476 3.01995 3.06270 3.09831 3.14062 3.24211 3.38028 3.49459 3.61226 3.77342 3.82805 3.92767 3.96599 4.12536 4.18473 4.19364 4.23509 4.30033 4.34504 4.38477 4.45932 4.52689 4.59300 4.60902 4.85322 4.91587 4.99404 5.25408 5.30592 5.42772 5.76105 5.90858 5.96840 6.34761 6.38757 6.61771 8.77589 9.07620 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.121 4.121 3 C 0.031 3.969 4 N -0.494 5.494 5 H 0.446 0.554 6 H 0.403 0.597 7 C 0.047 3.953 8 C -0.138 4.138 9 C -0.066 4.066 10 C -0.112 4.112 11 C -0.053 4.053 12 C -0.111 4.111 13 C 0.299 3.701 14 O -0.616 6.616 15 O -0.634 6.634 16 C 0.498 3.502 17 O -0.671 6.671 18 O -0.646 6.646 19 C -0.052 4.052 20 C -0.136 4.136 21 C -0.122 4.122 22 C -0.125 4.125 23 C -0.118 4.118 24 C -0.088 4.088 25 H 0.060 0.940 26 H 0.085 0.915 27 H 0.044 0.956 28 H 0.110 0.890 29 H 0.129 0.871 30 H 0.131 0.869 31 H 0.164 0.836 32 H 0.169 0.831 33 H 0.161 0.839 34 H 0.169 0.831 35 H 0.177 0.823 36 H 0.349 0.651 37 H 0.356 0.644 38 H 0.115 0.885 39 H 0.120 0.880 40 H 0.120 0.880 41 H 0.122 0.878 42 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.984 17.953 -2.781 19.845 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 -0.195 4.195 2 C -0.124 4.124 3 C -0.092 4.092 4 N -0.002 5.002 5 H 0.299 0.701 6 H 0.233 0.767 7 C -0.076 4.076 8 C -0.139 4.139 9 C -0.084 4.084 10 C -0.129 4.129 11 C -0.071 4.071 12 C -0.128 4.128 13 C 0.284 3.716 14 O -0.444 6.444 15 O -0.467 6.467 16 C 0.330 3.670 17 O -0.587 6.587 18 O -0.556 6.556 19 C -0.053 4.053 20 C -0.154 4.154 21 C -0.140 4.140 22 C -0.143 4.143 23 C -0.136 4.136 24 C -0.106 4.106 25 H 0.079 0.921 26 H 0.104 0.896 27 H 0.063 0.937 28 H 0.129 0.871 29 H 0.147 0.853 30 H 0.149 0.851 31 H 0.181 0.819 32 H 0.186 0.814 33 H 0.179 0.821 34 H 0.186 0.814 35 H 0.194 0.806 36 H 0.186 0.814 37 H 0.196 0.804 38 H 0.133 0.867 39 H 0.138 0.862 40 H 0.138 0.862 41 H 0.140 0.860 42 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges -8.713 18.623 -2.672 20.734 hybrid contribution 1.458 -1.230 0.128 1.912 sum -7.255 17.393 -2.544 19.017 Atomic orbital electron populations 1.21829 0.92584 1.05090 0.99990 1.21524 0.97268 0.91584 1.02016 1.23533 1.05229 0.95542 0.84902 1.44779 1.17790 1.14826 1.22847 0.70119 0.76713 1.22398 1.07828 0.80279 0.97062 1.20141 0.97335 1.03544 0.92915 1.21446 0.91870 0.93779 1.01312 1.21765 1.00637 0.98913 0.91630 1.21588 0.91157 0.94348 0.99964 1.21838 0.95672 0.94696 1.00631 1.29179 0.67714 0.82509 0.92170 1.93416 1.51850 1.69466 1.29671 1.93001 1.53204 1.69549 1.30947 1.18035 0.80039 0.86391 0.82537 1.90618 1.47483 1.70651 1.49984 1.90767 1.65413 1.20368 1.79085 1.19131 0.98241 0.94714 0.93230 1.20955 0.99705 0.99523 0.95205 1.21027 1.00238 0.95125 0.97604 1.21167 0.98687 0.94897 0.99580 1.21235 0.97947 1.00004 0.94459 1.21234 0.99258 0.93750 0.96392 0.92102 0.89586 0.93671 0.87142 0.85303 0.85101 0.81885 0.81407 0.82123 0.81379 0.80610 0.81438 0.80405 0.86692 0.86228 0.86204 0.85953 0.84505 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 26. 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 0.00 7.84 37.16 0.29 0.29 16 2 C -0.12 -0.32 0.62 -156.81 -0.10 -0.42 16 3 C 0.03 -0.11 2.71 -3.82 -0.01 -0.12 16 4 N -0.49 3.03 1.51 -115.05 -0.17 2.86 16 5 H 0.45 -0.53 4.36 -39.29 -0.17 -0.71 16 6 H 0.40 -3.87 6.78 -39.29 -0.27 -4.14 16 7 C 0.05 -0.41 4.65 -4.97 -0.02 -0.43 16 8 C -0.14 1.11 5.38 -104.29 -0.56 0.55 16 9 C -0.07 0.71 9.66 -39.63 -0.38 0.33 16 10 C -0.11 1.16 10.04 -39.48 -0.40 0.76 16 11 C -0.05 0.46 10.03 -39.63 -0.40 0.07 16 12 C -0.11 0.61 9.75 -39.25 -0.38 0.23 16 13 C 0.30 -1.16 9.76 -38.72 -0.38 -1.53 16 14 O -0.62 -3.12 17.25 -57.73 -1.00 -4.11 16 15 O -0.63 -1.26 11.62 -61.84 -0.72 -1.98 16 16 C 0.50 5.30 6.46 36.00 0.23 5.53 16 17 O -0.67 -7.89 13.96 -23.45 -0.33 -8.22 16 18 O -0.65 -10.42 16.03 -20.23 -0.32 -10.75 16 19 C -0.05 -0.23 4.75 -104.62 -0.50 -0.72 16 20 C -0.14 -0.29 8.98 -39.58 -0.36 -0.64 16 21 C -0.12 -0.30 10.05 -39.59 -0.40 -0.70 16 22 C -0.13 -0.42 10.05 -39.59 -0.40 -0.82 16 23 C -0.12 -0.56 10.05 -39.58 -0.40 -0.96 16 24 C -0.09 -0.56 8.47 -39.58 -0.34 -0.89 16 25 H 0.06 -0.18 8.14 -51.93 -0.42 -0.60 16 26 H 0.09 0.28 7.33 -51.93 -0.38 -0.10 16 27 H 0.04 -0.12 6.65 -51.93 -0.35 -0.46 16 28 H 0.11 -0.87 7.50 -51.93 -0.39 -1.26 16 29 H 0.13 -0.22 7.48 -51.93 -0.39 -0.61 16 30 H 0.13 -1.76 8.00 -51.93 -0.42 -2.17 16 31 H 0.16 -1.01 5.74 -51.93 -0.30 -1.31 16 32 H 0.17 -2.39 8.03 -52.49 -0.42 -2.81 16 33 H 0.16 -2.00 8.06 -52.48 -0.42 -2.42 16 34 H 0.17 -1.84 8.06 -52.49 -0.42 -2.26 16 35 H 0.18 -0.81 7.77 -52.49 -0.41 -1.22 16 36 H 0.35 1.25 8.90 45.56 0.41 1.65 16 37 H 0.36 1.20 8.90 45.56 0.41 1.61 16 38 H 0.12 -0.17 5.90 -52.48 -0.31 -0.48 16 39 H 0.12 0.02 8.06 -52.48 -0.42 -0.40 16 40 H 0.12 0.16 8.06 -52.48 -0.42 -0.26 16 41 H 0.12 0.38 8.06 -52.49 -0.42 -0.04 16 42 H 0.14 1.10 6.51 -52.49 -0.34 0.76 16 LS Contribution 337.91 15.07 5.09 5.09 Total: 0.00 -26.01 337.91 -7.80 -33.81 By element: Atomic # 1 Polarization: -11.38 SS G_CDS: -5.86 Total: -17.24 kcal Atomic # 6 Polarization: 5.02 SS G_CDS: -4.49 Total: 0.53 kcal Atomic # 7 Polarization: 3.03 SS G_CDS: -0.17 Total: 2.86 kcal Atomic # 8 Polarization: -22.69 SS G_CDS: -2.37 Total: -25.05 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -26.01 -7.80 -33.81 kcal The number of atoms in the molecule is 42 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. REAL300018084659.mol2 43 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 156.039 kcal (2) G-P(sol) polarization free energy of solvation -26.013 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.026 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.796 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.809 kcal (6) G-S(sol) free energy of system = (1) + (5) 122.230 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.71 seconds