Wall clock time and date at job start Thu Jan 16 2020 23:32:10 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 1.22324 * 1 3 3 O 1.22333 * 119.99611 * 2 1 4 4 C 1.47311 * 120.00064 * 180.02562 * 2 1 3 5 5 N 1.31985 * 126.46276 * 0.02562 * 4 2 1 6 6 N 1.28482 * 110.09303 * 180.02562 * 5 4 2 7 7 C 1.40104 * 124.94588 * 179.97438 * 6 5 4 8 8 C 1.38839 * 120.06910 * 180.02562 * 7 6 5 9 9 C 1.38131 * 119.93003 * 179.97438 * 8 7 6 10 10 C 1.38257 * 120.07124 * 359.74639 * 9 8 7 11 11 C 1.38313 * 120.13724 * 0.51111 * 10 9 8 12 12 C 1.50699 * 119.96672 * 179.76649 * 11 10 9 13 13 N 1.46906 * 109.47140 * 269.72357 * 12 11 10 14 14 H 1.00900 * 109.46743 * 300.00574 * 13 12 11 15 15 H 1.00897 * 109.47224 * 59.99649 * 13 12 11 16 16 C 1.46892 * 109.47035 * 179.97438 * 13 12 11 17 17 C 1.50706 * 109.47092 * 179.97438 * 16 13 12 18 18 C 1.38371 * 119.87530 * 269.72946 * 17 16 13 19 19 C 1.37980 * 120.12101 * 179.76501 * 18 17 16 20 20 C 1.39392 * 119.87130 * 0.52715 * 19 18 17 21 Xx 1.57005 * 120.11730 * 179.70153 * 20 19 18 22 21 O 1.42000 * 119.99776 * 180.02562 * 21 20 19 23 22 O 1.42000 * 119.99914 * 0.02562 * 21 20 19 24 23 C 1.39384 * 119.75982 * 359.72276 * 20 19 18 25 24 C 1.37978 * 119.88048 * 0.02562 * 24 20 19 26 25 C 1.38086 * 120.06650 * 359.48913 * 11 10 9 27 26 C 1.35904 * 110.10523 * 0.26265 * 6 5 4 28 27 C 1.35294 * 107.16324 * 359.57331 * 27 6 5 29 28 H 1.07998 * 120.03044 * 0.02562 * 8 7 6 30 29 H 1.08001 * 119.96212 * 179.97438 * 9 8 7 31 30 H 1.08004 * 119.93453 * 180.25464 * 10 9 8 32 31 H 1.09000 * 109.47247 * 149.72378 * 12 11 10 33 32 H 1.09001 * 109.47358 * 29.71805 * 12 11 10 34 33 H 1.08993 * 109.47666 * 299.99760 * 16 13 12 35 34 H 1.09000 * 109.47198 * 60.00115 * 16 13 12 36 35 H 1.07999 * 119.93823 * 0.02562 * 18 17 16 37 36 H 1.07998 * 120.06397 * 180.22862 * 19 18 17 38 37 H 0.96705 * 113.99835 * 179.97438 * 22 21 20 39 38 H 0.96703 * 113.99584 * 179.97438 * 23 21 20 40 39 H 1.07997 * 120.06116 * 180.02562 * 24 20 19 41 40 H 1.07994 * 119.94031 * 179.97438 * 25 24 20 42 41 H 1.07997 * 120.03795 * 180.27758 * 26 11 10 43 42 H 1.07996 * 126.41505 * 179.70847 * 27 6 5 44 43 H 1.07998 * 127.21800 * 180.14408 * 28 27 6 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 1.2232 0.0000 0.0000 3 8 1.8348 1.0595 0.0000 4 6 1.9598 -1.2757 -0.0006 5 7 1.4327 -2.4858 -0.0016 6 7 2.3627 -3.3723 -0.0013 7 6 2.1512 -4.7573 -0.0016 8 6 3.2339 -5.6264 -0.0007 9 6 3.0221 -6.9913 -0.0005 10 6 1.7335 -7.4924 0.0041 11 6 0.6528 -6.6293 -0.0022 12 6 -0.7501 -7.1796 -0.0025 13 7 -1.2056 -7.3587 -1.3876 14 1 -1.1931 -6.4691 -1.8634 15 1 -0.5915 -8.0029 -1.8630 16 6 -2.5728 -7.8958 -1.3879 17 6 -3.0403 -8.0790 -2.8088 18 6 -3.6978 -7.0479 -3.4565 19 6 -4.1237 -7.2084 -4.7590 20 6 -3.9002 -8.4158 -5.4187 21 8 -4.1602 -9.8385 -7.5680 22 8 -5.0588 -7.5490 -7.5675 23 6 -3.2421 -9.4528 -4.7597 24 6 -2.8159 -9.2796 -3.4589 25 6 0.8580 -5.2637 -0.0024 26 6 3.5814 -2.7709 0.0058 27 6 3.3675 -1.4350 0.0005 28 1 4.2407 -5.2355 0.0007 29 1 3.8639 -7.6679 -0.0002 30 1 1.5704 -8.5600 0.0084 31 1 -1.4136 -6.4837 0.5110 32 1 -0.7635 -8.1408 0.5115 33 1 -2.5858 -8.8569 -0.8741 34 1 -3.2365 -7.2002 -0.8743 35 1 -3.8741 -6.1144 -2.9428 36 1 -4.6334 -6.4018 -5.2649 37 1 -4.4966 -9.8617 -8.4743 38 1 -5.3207 -7.7602 -8.4741 39 1 -3.0660 -10.3902 -5.2663 40 1 -2.3062 -10.0825 -2.9472 41 1 0.0137 -4.5902 -0.0028 42 1 4.5409 -3.2666 0.0122 43 1 4.1133 -0.6540 0.0015 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=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 REAL300018088301.mol2 44 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 23:32:10 Heat of formation + Delta-G solvation = 233.036317 kcal Electronic energy + Delta-G solvation = -29134.486398 eV Core-core repulsion = 24694.065635 eV Total energy + Delta-G solvation = -4440.420762 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 340.148 amu Computer time = 3.61 seconds Orbital eigenvalues (eV) -43.53647 -43.14214 -41.53365 -40.26954 -37.67166 -35.40908 -34.22712 -33.81268 -33.52544 -33.23589 -33.11349 -32.94100 -31.11381 -30.45007 -28.94127 -27.92984 -25.41096 -25.22473 -24.33159 -23.69622 -22.72106 -21.57048 -21.47257 -20.05899 -19.34694 -19.10858 -18.62170 -17.88387 -17.82561 -17.73511 -17.32342 -16.93948 -16.63113 -16.20063 -16.15113 -16.04153 -15.50954 -15.42326 -15.33007 -15.20086 -15.15875 -14.86360 -14.83521 -14.40716 -14.32288 -13.91600 -13.70626 -13.60683 -13.39558 -13.33500 -12.88552 -11.86910 -11.71652 -11.63511 -11.60335 -11.16865 -11.09450 -10.87902 -10.38882 -9.62854 -9.01295 -8.61330 -8.46151 -8.41241 -6.70512 -3.61131 -1.86272 -1.35991 -1.05746 -0.57652 -0.26098 0.90055 1.07894 1.26342 1.38610 1.44851 1.63308 1.87896 1.99626 2.13512 2.14794 2.25071 2.32011 2.33478 2.37262 2.49924 2.60786 2.76337 2.86164 3.15430 3.20481 3.21662 3.37249 3.39592 3.43098 3.59021 3.62381 3.75749 3.97062 4.01830 4.08315 4.15843 4.33872 4.41626 4.62875 4.87962 4.92558 5.12032 5.12504 5.39189 5.64942 6.04066 6.23073 6.27094 6.38408 7.62117 9.48256 9.94764 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.556 3.444 3 O -0.667 6.667 4 C 0.028 3.972 5 N -0.280 5.280 6 N -0.281 5.281 7 C 0.185 3.815 8 C -0.114 4.114 9 C -0.086 4.086 10 C -0.117 4.117 11 C -0.145 4.145 12 C 0.049 3.951 13 N -0.511 5.511 14 H 0.433 0.567 15 H 0.428 0.572 16 C 0.047 3.953 17 C -0.161 4.161 18 C -0.049 4.049 19 C -0.105 4.105 20 C 0.324 3.676 21 O -0.642 6.642 22 O -0.631 6.631 23 C -0.108 4.108 24 C -0.053 4.053 25 C -0.101 4.101 26 C -0.045 4.045 27 C -0.173 4.173 28 H 0.142 0.858 29 H 0.143 0.857 30 H 0.134 0.866 31 H 0.144 0.856 32 H 0.143 0.857 33 H 0.148 0.852 34 H 0.150 0.850 35 H 0.173 0.827 36 H 0.181 0.819 37 H 0.345 0.655 38 H 0.347 0.653 39 H 0.179 0.821 40 H 0.169 0.831 41 H 0.151 0.849 42 H 0.176 0.824 43 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.788 -36.694 -0.687 37.154 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 -0.583 6.583 2 C 0.387 3.613 3 O -0.579 6.579 4 C -0.137 4.137 5 N -0.109 5.109 6 N -0.062 5.062 7 C 0.090 3.910 8 C -0.135 4.135 9 C -0.104 4.104 10 C -0.137 4.137 11 C -0.146 4.146 12 C -0.071 4.071 13 N -0.002 5.002 14 H 0.266 0.734 15 H 0.260 0.740 16 C -0.075 4.075 17 C -0.162 4.162 18 C -0.067 4.067 19 C -0.123 4.123 20 C 0.311 3.689 21 O -0.471 6.471 22 O -0.460 6.460 23 C -0.125 4.125 24 C -0.071 4.071 25 C -0.121 4.121 26 C -0.182 4.182 27 C -0.200 4.200 28 H 0.160 0.840 29 H 0.161 0.839 30 H 0.152 0.848 31 H 0.162 0.838 32 H 0.161 0.839 33 H 0.166 0.834 34 H 0.168 0.832 35 H 0.190 0.810 36 H 0.198 0.802 37 H 0.182 0.818 38 H 0.184 0.816 39 H 0.196 0.804 40 H 0.187 0.813 41 H 0.169 0.831 42 H 0.193 0.807 43 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges -6.777 -36.752 0.956 37.384 hybrid contribution 0.712 -0.015 -2.400 2.504 sum -6.065 -36.766 -1.445 37.291 Atomic orbital electron populations 1.90764 1.16718 1.89583 1.61202 1.15812 0.85585 0.82502 0.77387 1.90828 1.74006 1.31185 1.61896 1.26216 0.93664 0.95525 0.98317 1.73827 1.16774 0.98608 1.21691 1.43095 1.05006 1.03496 1.54598 1.17681 0.94440 0.80486 0.98368 1.21247 0.98939 0.93285 1.00000 1.21062 0.97596 0.94286 0.97497 1.21042 0.92154 0.99441 1.01031 1.19113 0.92390 0.93323 1.09805 1.22594 0.96693 1.08396 0.79437 1.44683 1.16198 1.20953 1.18333 0.73435 0.74032 1.22522 0.81469 1.07001 0.96470 1.19883 1.05118 0.95993 0.95197 1.21276 0.95020 0.99971 0.90442 1.21745 1.00274 0.97822 0.92445 1.29086 0.93304 0.92849 0.53710 1.93426 1.83158 1.37916 1.32635 1.93433 1.83105 1.36696 1.32742 1.21675 0.96655 1.01692 0.92514 1.21152 0.98130 0.97313 0.90509 1.20926 0.97103 0.94322 0.99792 1.22876 0.90201 0.94153 1.10926 1.22302 0.97399 0.94870 1.05395 0.83978 0.83949 0.84801 0.83827 0.83941 0.83392 0.83216 0.80989 0.80200 0.81816 0.81642 0.80381 0.81341 0.83143 0.80709 0.81836 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.67 -17.21 17.99 -20.56 -0.37 -17.58 16 2 C 0.56 12.94 8.05 34.42 0.28 13.21 16 3 O -0.67 -17.45 17.82 -20.57 -0.37 -17.82 16 4 C 0.03 0.45 7.13 -82.81 -0.59 -0.14 16 5 N -0.28 -3.09 11.16 33.39 0.37 -2.72 16 6 N -0.28 -1.50 3.52 -10.56 -0.04 -1.54 16 7 C 0.18 -0.27 6.66 -83.61 -0.56 -0.82 16 8 C -0.11 0.52 9.43 -39.40 -0.37 0.15 16 9 C -0.09 0.73 10.04 -39.61 -0.40 0.34 16 10 C -0.12 1.46 9.70 -39.55 -0.38 1.08 16 11 C -0.14 1.94 5.35 -104.65 -0.56 1.38 16 12 C 0.05 -1.03 5.50 -4.97 -0.03 -1.05 16 13 N -0.51 12.43 1.74 -116.34 -0.20 12.23 16 14 H 0.43 -10.37 8.66 -39.29 -0.34 -10.71 16 15 H 0.43 -11.19 8.66 -39.29 -0.34 -11.53 16 16 C 0.05 -1.12 5.50 -4.98 -0.03 -1.15 16 17 C -0.16 3.10 5.36 -104.52 -0.56 2.54 16 18 C -0.05 0.78 9.68 -39.63 -0.38 0.39 16 19 C -0.11 1.10 9.75 -39.25 -0.38 0.72 16 20 C 0.32 -2.39 9.80 -38.73 -0.38 -2.76 16 21 O -0.64 -1.18 17.25 -57.73 -1.00 -2.18 16 22 O -0.63 -1.42 17.25 -57.73 -1.00 -2.42 16 23 C -0.11 1.23 9.75 -39.25 -0.38 0.85 16 24 C -0.05 0.91 9.68 -39.63 -0.38 0.53 16 25 C -0.10 0.65 9.25 -39.40 -0.36 0.28 16 26 C -0.05 -0.25 10.78 -16.80 -0.18 -0.43 16 27 C -0.17 -1.91 10.80 -39.32 -0.42 -2.34 16 28 H 0.14 -0.68 6.64 -52.49 -0.35 -1.03 16 29 H 0.14 -1.42 8.06 -52.49 -0.42 -1.84 16 30 H 0.13 -2.16 8.06 -52.48 -0.42 -2.58 16 31 H 0.14 -2.97 8.08 -51.93 -0.42 -3.39 16 32 H 0.14 -3.30 8.08 -51.93 -0.42 -3.72 16 33 H 0.15 -3.84 8.08 -51.93 -0.42 -4.26 16 34 H 0.15 -3.67 8.08 -51.93 -0.42 -4.09 16 35 H 0.17 -3.14 8.06 -52.49 -0.42 -3.57 16 36 H 0.18 -1.57 7.77 -52.49 -0.41 -1.98 16 37 H 0.35 -0.06 8.90 45.56 0.41 0.35 16 38 H 0.35 0.03 8.90 45.56 0.41 0.44 16 39 H 0.18 -1.83 7.77 -52.49 -0.41 -2.24 16 40 H 0.17 -3.52 8.06 -52.49 -0.42 -3.94 16 41 H 0.15 -0.79 7.65 -52.49 -0.40 -1.19 16 42 H 0.18 0.08 6.96 -52.49 -0.37 -0.29 16 43 H 0.16 1.67 8.06 -52.49 -0.42 1.25 16 LS Contribution 383.46 15.07 5.78 5.78 Total: 0.00 -59.29 383.46 -8.49 -67.78 By element: Atomic # 1 Polarization: -48.72 SS G_CDS: -5.59 Total: -54.31 kcal Atomic # 6 Polarization: 18.85 SS G_CDS: -6.08 Total: 12.77 kcal Atomic # 7 Polarization: 7.84 SS G_CDS: 0.13 Total: 7.98 kcal Atomic # 8 Polarization: -37.26 SS G_CDS: -2.73 Total: -39.99 kcal Total LS contribution 5.78 Total: 5.78 kcal Total: -59.29 -8.49 -67.78 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. REAL300018088301.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 300.817 kcal (2) G-P(sol) polarization free energy of solvation -59.291 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 241.526 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.490 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -67.781 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.036 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.61 seconds