Wall clock time and date at job start Thu Jan 16 2020 23:57:30 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 O 1.42904 * 1 3 3 C 1.42900 * 113.99917 * 2 1 4 4 C 1.50703 * 109.47032 * 180.02562 * 3 2 1 5 5 C 1.38235 * 119.87640 * 90.00211 * 4 3 2 6 6 C 1.39045 * 120.24949 * 179.97438 * 5 4 3 7 7 N 1.39709 * 119.99628 * 180.02562 * 6 5 4 8 8 C 1.46506 * 119.99680 * 179.97438 * 7 6 5 9 9 C 1.50699 * 109.46928 * 179.97438 * 8 7 6 10 10 C 1.37961 * 120.06226 * 260.00390 * 9 8 7 11 11 C 1.38390 * 120.12066 * 180.02562 * 10 9 8 12 12 C 1.38349 * 120.24837 * 359.97438 * 11 10 9 13 13 C 1.38000 * 120.11868 * 359.97438 * 12 11 10 14 14 C 1.39372 * 119.87812 * 359.77241 * 13 12 11 15 Xx 1.56998 * 120.12333 * 180.22894 * 14 13 12 16 15 O 1.41997 * 120.00066 * 180.27233 * 15 14 13 17 16 O 1.41999 * 119.99701 * 0.27082 * 15 14 13 18 17 C 1.38600 * 120.00088 * 0.27461 * 6 5 4 19 18 C 1.39640 * 119.76532 * 359.47521 * 18 6 5 20 19 C 1.47551 * 120.12937 * 180.27522 * 19 18 6 21 20 O 1.22293 * 120.00376 * 180.23686 * 20 19 18 22 21 O 1.22296 * 119.99799 * 0.22997 * 20 19 18 23 22 C 1.37983 * 119.88255 * 269.98259 * 4 3 2 24 23 H 1.09003 * 109.47138 * 59.99519 * 1 2 3 25 24 H 1.08993 * 109.46843 * 179.97438 * 1 2 3 26 25 H 1.09005 * 109.46578 * 299.99781 * 1 2 3 27 26 H 1.08999 * 109.46925 * 60.00858 * 3 2 1 28 27 H 1.08995 * 109.47732 * 300.00398 * 3 2 1 29 28 H 1.08001 * 119.87744 * 359.97438 * 5 4 3 30 29 H 0.96995 * 120.00212 * 0.27131 * 7 6 5 31 30 H 1.09000 * 109.47212 * 300.00018 * 8 7 6 32 31 H 1.09001 * 109.46577 * 60.00092 * 8 7 6 33 32 H 1.07996 * 119.93366 * 359.97040 * 10 9 8 34 33 H 1.07999 * 119.87774 * 179.97438 * 11 10 9 35 34 H 1.07992 * 119.94182 * 179.97438 * 12 11 10 36 35 H 1.08007 * 120.05856 * 180.02562 * 13 12 11 37 36 H 0.96697 * 113.99800 * 179.97438 * 16 15 14 38 37 H 0.96704 * 114.00347 * 180.02562 * 17 15 14 39 38 H 1.08003 * 120.11736 * 179.74771 * 18 6 5 40 39 H 1.08001 * 120.00230 * 359.97438 * 23 4 3 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5126 1.1865 -0.0006 5 6 4.1985 1.1324 -1.1996 6 6 5.5846 1.0231 -1.2092 7 7 6.2726 0.9694 -2.4240 8 6 7.7331 0.8548 -2.4342 9 6 8.2240 0.8160 -3.8584 10 6 8.5525 -0.3895 -4.4436 11 6 9.0039 -0.4265 -5.7513 12 6 9.1279 0.7435 -6.4791 13 6 8.8012 1.9547 -5.9041 14 6 8.3410 1.9974 -4.5893 15 8 7.4995 3.4127 -2.5894 16 8 8.0834 4.5735 -4.6777 17 6 6.2833 0.9623 -0.0137 18 6 5.5912 1.0222 1.1976 19 6 6.3275 0.9643 2.4749 20 8 5.7187 1.0126 3.5344 21 8 7.5466 0.8679 2.4741 22 6 4.1984 1.1323 1.1955 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8901 26 1 1.6887 1.8463 0.8901 27 1 1.6886 1.8465 -0.8899 28 1 3.6558 1.1751 -2.1323 29 1 5.7837 1.0123 -3.2606 30 1 8.1685 1.7133 -1.9227 31 1 8.0292 -0.0612 -1.9230 32 1 8.4580 -1.3057 -3.8797 33 1 9.2603 -1.3723 -6.2053 34 1 9.4810 0.7089 -7.4991 35 1 8.8980 2.8674 -6.4734 36 1 7.2921 4.3022 -2.2721 37 1 7.8279 5.3677 -4.1887 38 1 7.3597 0.8733 -0.0191 39 1 3.6586 1.1756 2.1299 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=-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 REAL300018348558.mol2 40 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 23:57:30 Heat of formation + Delta-G solvation = 17.896746 kcal Electronic energy + Delta-G solvation = -25924.117795 eV Core-core repulsion = 21840.409290 eV Total energy + Delta-G solvation = -4083.708505 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.134 amu Computer time = 4.07 seconds Orbital eigenvalues (eV) -40.04626 -39.27561 -37.65818 -36.89732 -35.47456 -32.57178 -32.22472 -31.41428 -31.11559 -30.97664 -30.68985 -28.97856 -27.04446 -25.86306 -25.03036 -23.02182 -22.84052 -21.78183 -20.34860 -18.60822 -17.15260 -16.39351 -16.26857 -16.14469 -16.02393 -15.45494 -15.30008 -15.06209 -14.77363 -14.35950 -14.05409 -13.93292 -13.61841 -13.51464 -13.25292 -13.23010 -12.97776 -12.69414 -12.64085 -12.30534 -12.01328 -11.81534 -11.70420 -11.31728 -11.12727 -10.67212 -9.78027 -9.73338 -9.63141 -9.59168 -9.42172 -9.23176 -8.29374 -8.19645 -7.73369 -7.59311 -7.38028 -6.91197 -4.82991 -1.61323 0.41444 0.55986 1.73694 2.03526 2.85924 3.49718 3.84243 3.94316 4.10910 4.35281 4.41089 4.51420 4.54581 4.80546 5.04613 5.17873 5.22754 5.29619 5.30945 5.36149 5.41888 5.48640 5.58634 5.62180 5.66333 5.68881 5.76666 5.88152 5.95777 6.01284 6.02663 6.08745 6.24014 6.56951 6.68859 6.97409 7.10025 7.20202 7.36144 7.54194 7.72410 8.08402 8.29801 10.38925 10.80656 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.012362 B = 0.004155 C = 0.003651 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2264.427823 B = 6736.981816 C = 7666.900167 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.031 3.969 2 O -0.384 6.384 3 C 0.108 3.892 4 C -0.080 4.080 5 C -0.149 4.149 6 C 0.187 3.813 7 N -0.641 5.641 8 C 0.161 3.839 9 C -0.104 4.104 10 C -0.073 4.073 11 C -0.123 4.123 12 C -0.078 4.078 13 C -0.120 4.120 14 C 0.293 3.707 15 O -0.665 6.665 16 O -0.759 6.759 17 C -0.118 4.118 18 C -0.102 4.102 19 C 0.521 3.479 20 O -0.682 6.682 21 O -0.683 6.683 22 C -0.077 4.077 23 H 0.038 0.962 24 H 0.084 0.916 25 H 0.041 0.959 26 H 0.060 0.940 27 H 0.055 0.945 28 H 0.119 0.881 29 H 0.400 0.600 30 H 0.125 0.875 31 H 0.094 0.906 32 H 0.159 0.841 33 H 0.148 0.852 34 H 0.154 0.846 35 H 0.164 0.836 36 H 0.320 0.680 37 H 0.313 0.687 38 H 0.133 0.867 39 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.916 -6.435 -20.889 22.206 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 -0.066 4.066 2 O -0.303 6.303 3 C 0.032 3.968 4 C -0.080 4.080 5 C -0.171 4.171 6 C 0.083 3.917 7 N -0.284 5.284 8 C 0.038 3.962 9 C -0.105 4.105 10 C -0.092 4.092 11 C -0.141 4.141 12 C -0.097 4.097 13 C -0.138 4.138 14 C 0.276 3.724 15 O -0.486 6.486 16 O -0.576 6.576 17 C -0.139 4.139 18 C -0.105 4.105 19 C 0.356 3.644 20 O -0.598 6.598 21 O -0.599 6.599 22 C -0.097 4.097 23 H 0.056 0.944 24 H 0.102 0.898 25 H 0.060 0.940 26 H 0.078 0.922 27 H 0.073 0.927 28 H 0.137 0.863 29 H 0.235 0.765 30 H 0.141 0.859 31 H 0.111 0.889 32 H 0.176 0.824 33 H 0.166 0.834 34 H 0.172 0.828 35 H 0.181 0.819 36 H 0.156 0.844 37 H 0.146 0.854 38 H 0.151 0.849 39 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges -2.989 -7.701 -21.127 22.685 hybrid contribution -0.997 2.230 0.070 2.444 sum -3.986 -5.470 -21.057 22.119 Atomic orbital electron populations 1.22731 0.81517 1.02558 0.99797 1.88005 1.19146 1.27769 1.95355 1.21320 0.90037 0.84763 1.00663 1.19252 0.93421 1.02330 0.93037 1.20434 0.91671 1.07226 0.97738 1.17799 0.91059 0.97188 0.85678 1.44782 1.05252 1.72358 1.06015 1.20665 0.81247 1.03258 0.91062 1.20427 1.03302 0.88123 0.98606 1.21367 0.97565 0.94982 0.95239 1.21545 0.98928 0.99495 0.94137 1.21278 0.98782 0.88857 1.00746 1.21623 0.99187 1.00127 0.92821 1.29128 0.96588 0.61280 0.85429 1.93438 1.95685 1.25003 1.34519 1.93477 1.92063 1.27073 1.45000 1.21194 1.00651 1.02151 0.89902 1.22758 0.94338 0.94264 0.99124 1.16649 0.85921 0.77221 0.84607 1.90730 1.73913 1.61814 1.33362 1.90726 1.17479 1.61473 1.90206 1.21397 0.94217 0.96882 0.97171 0.94353 0.89783 0.94036 0.92169 0.92718 0.86342 0.76470 0.85873 0.88863 0.82350 0.83391 0.82817 0.81886 0.84392 0.85423 0.84920 0.85110 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 68. 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 0.03 0.33 11.01 101.05 1.11 1.44 16 2 O -0.38 -5.92 10.69 -35.23 -0.38 -6.30 16 3 C 0.11 1.62 6.05 36.01 0.22 1.84 16 4 C -0.08 -1.48 5.50 -104.72 -0.58 -2.05 16 5 C -0.15 -2.56 9.53 -39.28 -0.37 -2.94 16 6 C 0.19 3.41 6.65 -83.84 -0.56 2.85 16 7 N -0.64 -9.41 4.93 -59.84 -0.29 -9.71 16 8 C 0.16 2.25 4.07 -5.19 -0.02 2.23 16 9 C -0.10 -1.16 5.28 -104.29 -0.55 -1.71 16 10 C -0.07 -0.52 9.66 -39.63 -0.38 -0.90 16 11 C -0.12 -0.64 10.04 -39.48 -0.40 -1.03 16 12 C -0.08 -0.47 10.03 -39.63 -0.40 -0.86 16 13 C -0.12 -1.22 9.75 -39.25 -0.38 -1.60 16 14 C 0.29 4.03 9.76 -38.72 -0.38 3.65 16 15 O -0.67 -14.03 13.34 -57.73 -0.77 -14.80 16 16 O -0.76 -16.96 17.25 -57.73 -1.00 -17.96 16 17 C -0.12 -2.67 8.86 -38.92 -0.34 -3.01 16 18 C -0.10 -2.68 5.87 -105.02 -0.62 -3.29 16 19 C 0.52 17.26 8.01 34.53 0.28 17.54 16 20 O -0.68 -24.27 17.24 -20.54 -0.35 -24.62 16 21 O -0.68 -24.23 17.24 -20.54 -0.35 -24.58 16 22 C -0.08 -1.77 9.24 -39.12 -0.36 -2.13 16 23 H 0.04 0.35 8.14 -51.93 -0.42 -0.08 16 24 H 0.08 0.78 8.14 -51.93 -0.42 0.35 16 25 H 0.04 0.41 8.14 -51.93 -0.42 -0.02 16 26 H 0.06 0.85 8.08 -51.93 -0.42 0.43 16 27 H 0.05 0.69 8.08 -51.93 -0.42 0.27 16 28 H 0.12 1.66 8.06 -52.49 -0.42 1.24 16 29 H 0.40 5.08 8.47 -40.82 -0.35 4.73 16 30 H 0.13 2.23 5.61 -51.93 -0.29 1.94 16 31 H 0.09 1.14 7.80 -51.93 -0.40 0.74 16 32 H 0.16 0.77 8.03 -52.49 -0.42 0.35 16 33 H 0.15 0.31 8.06 -52.49 -0.42 -0.11 16 34 H 0.15 0.41 8.06 -52.49 -0.42 -0.01 16 35 H 0.16 1.76 7.77 -52.48 -0.41 1.35 16 36 H 0.32 6.61 8.90 45.56 0.41 7.02 16 37 H 0.31 6.48 8.90 45.56 0.41 6.89 16 38 H 0.13 3.07 6.31 -52.48 -0.33 2.74 16 39 H 0.13 3.06 7.64 -52.49 -0.40 2.66 16 LS Contribution 344.21 15.07 5.19 5.19 Total: -1.00 -45.42 344.21 -6.86 -52.28 By element: Atomic # 1 Polarization: 35.65 SS G_CDS: -5.17 Total: 30.48 kcal Atomic # 6 Polarization: 13.75 SS G_CDS: -3.73 Total: 10.02 kcal Atomic # 7 Polarization: -9.41 SS G_CDS: -0.29 Total: -9.71 kcal Atomic # 8 Polarization: -85.41 SS G_CDS: -2.85 Total: -88.26 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -45.42 -6.86 -52.28 kcal The number of atoms in the molecule is 39 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. REAL300018348558.mol2 40 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 70.175 kcal (2) G-P(sol) polarization free energy of solvation -45.418 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 24.757 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.860 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.278 kcal (6) G-S(sol) free energy of system = (1) + (5) 17.897 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.07 seconds