Wall clock time and date at job start Fri Jan 17 2020 01:34:21 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= 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 O 1.42905 * 1 3 3 C 1.35914 * 116.99927 * 2 1 4 4 C 1.38424 * 119.97492 * 359.97438 * 3 2 1 5 5 C 1.39670 * 119.77651 * 179.97438 * 4 3 2 6 6 C 1.47561 * 120.13193 * 180.02562 * 5 4 3 7 7 O 1.22283 * 119.99756 * 359.97438 * 6 5 4 8 8 O 1.22292 * 119.99841 * 180.02562 * 6 5 4 9 9 C 1.39699 * 119.73741 * 0.02562 * 5 4 3 10 10 C 1.37973 * 119.95192 * 359.74680 * 9 5 4 11 11 C 1.38274 * 120.21698 * 0.52568 * 10 9 5 12 12 C 1.50703 * 119.86148 * 179.72353 * 11 10 9 13 13 N 1.46906 * 109.46961 * 259.72389 * 12 11 10 14 14 H 1.00907 * 109.46405 * 60.00564 * 13 12 11 15 15 H 1.00896 * 109.47329 * 300.00747 * 13 12 11 16 16 C 1.46897 * 109.46864 * 180.02562 * 13 12 11 17 17 C 1.50706 * 109.46900 * 180.02562 * 16 13 12 18 18 C 1.38368 * 119.87987 * 269.72825 * 17 16 13 19 19 C 1.37977 * 120.11866 * 179.76599 * 18 17 16 20 20 C 1.39386 * 119.87751 * 0.52862 * 19 18 17 21 Xx 1.56996 * 120.12036 * 179.69855 * 20 19 18 22 21 O 1.41997 * 120.00232 * 180.02562 * 21 20 19 23 22 O 1.41999 * 120.00066 * 0.02765 * 21 20 19 24 23 C 1.39389 * 119.75925 * 359.72991 * 20 19 18 25 24 C 1.37977 * 119.87474 * 359.97438 * 24 20 19 26 25 H 1.09000 * 109.46522 * 179.97438 * 1 2 3 27 26 H 1.09006 * 109.46714 * 299.99301 * 1 2 3 28 27 H 1.08996 * 109.47500 * 59.99358 * 1 2 3 29 28 H 1.07993 * 120.11220 * 359.97386 * 4 3 2 30 29 H 1.08001 * 120.02870 * 180.02562 * 9 5 4 31 30 H 1.07992 * 119.89012 * 180.24955 * 10 9 5 32 31 H 1.09000 * 109.46651 * 139.73408 * 12 11 10 33 32 H 1.08991 * 109.47467 * 19.72925 * 12 11 10 34 33 H 1.09000 * 109.46743 * 60.01022 * 16 13 12 35 34 H 1.09000 * 109.47313 * 300.00205 * 16 13 12 36 35 H 1.08003 * 119.93508 * 0.02562 * 18 17 16 37 36 H 1.08001 * 120.05866 * 180.23724 * 19 18 17 38 37 H 0.96697 * 114.00283 * 180.02562 * 22 21 20 39 38 H 0.96702 * 114.00184 * 179.97438 * 23 21 20 40 39 H 1.07999 * 120.06265 * 179.97438 * 24 20 19 41 40 H 1.07997 * 119.93666 * 180.02562 * 25 24 20 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 1.4291 0.0000 0.0000 3 6 2.0461 1.2110 0.0000 4 6 1.2916 2.3716 -0.0005 5 6 1.9300 3.6139 0.0000 6 6 1.1335 4.8560 0.0000 7 8 -0.0880 4.7990 -0.0009 8 8 1.6950 5.9424 0.0000 9 6 3.3256 3.6758 0.0005 10 6 4.0668 2.5120 0.0058 11 6 3.4328 1.2832 -0.0004 12 6 4.2503 0.0171 -0.0009 13 7 4.3138 -0.5242 -1.3651 14 1 4.7437 0.1540 -1.9762 15 1 3.3804 -0.7263 -1.6905 16 6 5.1101 -1.7586 -1.3654 17 6 5.1758 -2.3136 -2.7650 18 6 4.2160 -3.2124 -3.1959 19 6 4.2687 -3.7199 -4.4778 20 6 5.2973 -3.3341 -5.3357 21 8 6.4160 -3.5191 -7.6648 22 8 4.3801 -4.8319 -7.2399 23 6 6.2645 -2.4325 -4.8946 24 6 6.1987 -1.9266 -3.6126 25 1 -0.3632 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8901 27 1 -0.3634 0.5139 -0.8899 28 1 0.2131 2.3167 -0.0014 29 1 3.8241 4.6339 0.0014 30 1 5.1456 2.5610 0.0103 31 1 3.7859 -0.7154 0.6593 32 1 5.2586 0.2355 0.3507 33 1 4.6453 -2.4909 -0.7053 34 1 6.1185 -1.5406 -1.0137 35 1 3.4219 -3.5139 -2.5288 36 1 3.5169 -4.4184 -4.8144 37 1 6.3747 -3.9277 -8.5402 38 1 4.5061 -5.1325 -8.1503 39 1 7.0639 -2.1305 -5.5550 40 1 6.9473 -1.2276 -3.2699 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 REAL300018708828.mol2 41 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 01:34:21 Heat of formation + Delta-G solvation = 95.743991 kcal Electronic energy + Delta-G solvation = -25657.840949 eV Core-core repulsion = 21563.852415 eV Total energy + Delta-G solvation = -4093.988534 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 3.03 seconds Orbital eigenvalues (eV) -43.22528 -41.66434 -40.59318 -39.00138 -37.55128 -34.70819 -33.74833 -33.60766 -33.45799 -32.89025 -32.57079 -31.19452 -28.98622 -28.34877 -27.55752 -25.31553 -24.13360 -23.41167 -23.28603 -21.30126 -20.51163 -19.88656 -18.85661 -18.09075 -17.81334 -17.73784 -17.30155 -17.25251 -17.01138 -16.58574 -16.08755 -15.99540 -15.67754 -15.39729 -15.37330 -15.30280 -15.00149 -14.93871 -14.70731 -14.53034 -14.45766 -13.71691 -13.63939 -13.46727 -13.33816 -12.53368 -12.25204 -12.20038 -11.78987 -11.65178 -11.56606 -11.55551 -10.34380 -9.93098 -9.40263 -8.93444 -8.77241 -8.63392 -6.66252 -3.55961 -1.74360 -1.29517 -0.55499 0.19848 0.38444 1.00072 1.31026 1.65543 1.67589 1.85897 2.16254 2.21884 2.24380 2.42450 2.45113 2.55862 2.70714 2.76398 2.79303 2.99989 3.27452 3.27743 3.44637 3.46833 3.69215 3.74551 3.86560 4.02009 4.06125 4.07249 4.15148 4.26611 4.37355 4.48552 4.71012 4.75385 4.89491 5.17830 5.47682 5.63560 5.89712 6.08709 6.10569 6.27624 9.20138 9.54651 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 O -0.337 6.337 3 C 0.132 3.868 4 C -0.170 4.170 5 C -0.051 4.051 6 C 0.509 3.491 7 O -0.671 6.671 8 O -0.667 6.667 9 C -0.117 4.117 10 C -0.072 4.072 11 C -0.217 4.217 12 C 0.065 3.935 13 N -0.510 5.510 14 H 0.427 0.573 15 H 0.430 0.570 16 C 0.047 3.953 17 C -0.157 4.157 18 C -0.051 4.051 19 C -0.106 4.106 20 C 0.325 3.675 21 O -0.639 6.639 22 O -0.640 6.640 23 C -0.107 4.107 24 C -0.052 4.052 25 H 0.103 0.897 26 H 0.066 0.934 27 H 0.064 0.936 28 H 0.145 0.855 29 H 0.142 0.858 30 H 0.132 0.868 31 H 0.136 0.864 32 H 0.134 0.866 33 H 0.146 0.854 34 H 0.146 0.854 35 H 0.171 0.829 36 H 0.179 0.821 37 H 0.345 0.655 38 H 0.345 0.655 39 H 0.180 0.820 40 H 0.171 0.829 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.791 -24.141 -0.395 28.315 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 -0.070 4.070 2 O -0.252 6.252 3 C 0.086 3.914 4 C -0.189 4.189 5 C -0.054 4.054 6 C 0.343 3.657 7 O -0.586 6.586 8 O -0.582 6.582 9 C -0.135 4.135 10 C -0.091 4.091 11 C -0.219 4.219 12 C -0.055 4.055 13 N -0.001 5.001 14 H 0.259 0.741 15 H 0.262 0.738 16 C -0.075 4.075 17 C -0.157 4.157 18 C -0.069 4.069 19 C -0.124 4.124 20 C 0.311 3.689 21 O -0.469 6.469 22 O -0.469 6.469 23 C -0.124 4.124 24 C -0.070 4.070 25 H 0.122 0.878 26 H 0.084 0.916 27 H 0.083 0.917 28 H 0.163 0.837 29 H 0.159 0.841 30 H 0.150 0.850 31 H 0.154 0.846 32 H 0.153 0.847 33 H 0.164 0.836 34 H 0.164 0.836 35 H 0.188 0.812 36 H 0.197 0.803 37 H 0.182 0.818 38 H 0.182 0.818 39 H 0.197 0.803 40 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges 14.718 -23.590 1.238 27.833 hybrid contribution -0.222 -0.800 -2.380 2.520 sum 14.496 -24.390 -1.142 28.396 Atomic orbital electron populations 1.23189 0.76485 1.04136 1.03193 1.85757 1.23151 1.27054 1.89190 1.18766 0.91073 0.84717 0.96800 1.21776 1.01695 0.90994 1.04441 1.23337 0.95433 0.99271 0.87377 1.16786 0.86110 0.84754 0.78091 1.90799 1.16828 1.89918 1.61091 1.90816 1.76465 1.30083 1.60825 1.21613 0.93871 0.98887 0.99120 1.20849 0.99499 0.90822 0.97892 1.18453 0.89819 0.93068 1.20527 1.22325 1.05606 0.97789 0.79801 1.44798 1.19758 1.16389 1.19121 0.74106 0.73762 1.22460 1.01659 0.86843 0.96513 1.19948 0.98392 1.02047 0.95363 1.21214 0.98814 0.94615 0.92268 1.21701 0.99049 1.01826 0.89827 1.29041 0.94792 0.90609 0.54433 1.93431 1.51402 1.69457 1.32582 1.93432 1.51456 1.69586 1.32404 1.21700 1.00309 0.94864 0.95533 1.21200 0.97965 0.98761 0.89064 0.87824 0.91571 0.91740 0.83742 0.84056 0.84975 0.84647 0.84746 0.83584 0.83576 0.81186 0.80343 0.81828 0.81832 0.80331 0.81183 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 0.02 -0.11 9.81 101.05 0.99 0.88 16 2 O -0.34 2.04 9.55 -19.47 -0.19 1.85 16 3 C 0.13 -0.38 6.65 -39.28 -0.26 -0.64 16 4 C -0.17 -0.79 8.58 -38.98 -0.33 -1.12 16 5 C -0.05 -0.49 5.87 -105.02 -0.62 -1.10 16 6 C 0.51 9.68 8.01 34.53 0.28 9.96 16 7 O -0.67 -15.03 17.24 -20.53 -0.35 -15.38 16 8 O -0.67 -15.03 17.24 -20.54 -0.35 -15.39 16 9 C -0.12 -0.51 9.59 -39.13 -0.38 -0.89 16 10 C -0.07 0.28 9.64 -39.67 -0.38 -0.10 16 11 C -0.22 1.63 5.37 -104.38 -0.56 1.07 16 12 C 0.06 -1.06 5.16 -4.97 -0.03 -1.09 16 13 N -0.51 10.59 1.74 -116.33 -0.20 10.39 16 14 H 0.43 -9.42 8.66 -39.29 -0.34 -9.76 16 15 H 0.43 -8.79 8.49 -39.29 -0.33 -9.13 16 16 C 0.05 -1.03 5.50 -4.97 -0.03 -1.06 16 17 C -0.16 2.80 5.36 -104.52 -0.56 2.24 16 18 C -0.05 0.79 9.68 -39.63 -0.38 0.40 16 19 C -0.11 1.09 9.75 -39.25 -0.38 0.71 16 20 C 0.32 -2.20 9.79 -38.73 -0.38 -2.58 16 21 O -0.64 -1.54 17.25 -57.73 -1.00 -2.54 16 22 O -0.64 -1.55 17.25 -57.73 -1.00 -2.54 16 23 C -0.11 1.10 9.75 -39.25 -0.38 0.72 16 24 C -0.05 0.81 9.68 -39.63 -0.38 0.43 16 25 H 0.10 -0.77 8.14 -51.93 -0.42 -1.19 16 26 H 0.07 -0.16 7.66 -51.93 -0.40 -0.56 16 27 H 0.06 -0.23 7.66 -51.93 -0.40 -0.63 16 28 H 0.14 0.90 5.88 -52.49 -0.31 0.60 16 29 H 0.14 0.88 7.64 -52.49 -0.40 0.48 16 30 H 0.13 -1.09 8.03 -52.49 -0.42 -1.51 16 31 H 0.14 -2.27 7.84 -51.93 -0.41 -2.68 16 32 H 0.13 -2.52 7.99 -51.93 -0.41 -2.94 16 33 H 0.15 -3.35 8.08 -51.93 -0.42 -3.77 16 34 H 0.15 -3.45 8.08 -51.93 -0.42 -3.87 16 35 H 0.17 -3.13 8.06 -52.48 -0.42 -3.55 16 36 H 0.18 -1.61 7.77 -52.49 -0.41 -2.02 16 37 H 0.35 0.11 8.90 45.56 0.41 0.51 16 38 H 0.35 0.11 8.90 45.56 0.41 0.51 16 39 H 0.18 -1.63 7.77 -52.49 -0.41 -2.04 16 40 H 0.17 -3.22 8.06 -52.49 -0.42 -3.65 16 LS Contribution 352.10 15.07 5.31 5.31 Total: 0.00 -48.54 352.10 -7.11 -55.64 By element: Atomic # 1 Polarization: -39.64 SS G_CDS: -5.54 Total: -45.18 kcal Atomic # 6 Polarization: 11.63 SS G_CDS: -3.79 Total: 7.84 kcal Atomic # 7 Polarization: 10.59 SS G_CDS: -0.20 Total: 10.39 kcal Atomic # 8 Polarization: -31.12 SS G_CDS: -2.89 Total: -34.00 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -48.54 -7.11 -55.64 kcal The number of atoms in the molecule is 40 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. REAL300018708828.mol2 41 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 151.386 kcal (2) G-P(sol) polarization free energy of solvation -48.536 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 102.849 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.105 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.642 kcal (6) G-S(sol) free energy of system = (1) + (5) 95.744 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.03 seconds