Wall clock time and date at job start Thu Jan 16 2020 23:13:34 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 1.42906 * 1 3 3 C 1.35600 * 117.00237 * 2 1 4 4 C 1.38686 * 120.16112 * 359.97380 * 3 2 1 5 5 C 1.38072 * 120.09749 * 180.02562 * 4 3 2 6 6 C 1.50699 * 119.78467 * 180.02562 * 5 4 3 7 7 N 1.46898 * 109.47054 * 90.00451 * 6 5 4 8 8 H 1.00900 * 109.47171 * 299.99663 * 7 6 5 9 9 H 1.00904 * 109.47509 * 60.00077 * 7 6 5 10 10 C 1.46904 * 109.47374 * 180.02562 * 7 6 5 11 11 C 1.50700 * 109.47370 * 180.02562 * 10 7 6 12 12 C 1.38375 * 119.87346 * 269.72496 * 11 10 7 13 13 C 1.37971 * 120.11965 * 179.76698 * 12 11 10 14 14 C 1.39389 * 119.87760 * 0.52496 * 13 12 11 15 Xx 1.57006 * 120.12141 * 179.70506 * 14 13 12 16 15 O 1.41993 * 120.00175 * 180.02562 * 15 14 13 17 16 O 1.42000 * 119.99838 * 0.02562 * 15 14 13 18 17 C 1.39381 * 119.75816 * 359.72419 * 14 13 12 19 18 C 1.37974 * 119.87794 * 0.02562 * 18 14 13 20 19 C 1.38560 * 120.42795 * 359.72966 * 5 4 3 21 20 C 1.37747 * 120.32471 * 0.55762 * 20 5 4 22 21 C 1.39849 * 119.89033 * 359.43801 * 21 20 5 23 22 C 1.47167 * 120.20885 * 180.25427 * 22 21 20 24 23 O 1.22342 * 119.99933 * 0.02562 * 23 22 21 25 24 O 1.22339 * 120.00406 * 179.97438 * 23 22 21 26 25 H 1.09000 * 109.46524 * 60.00475 * 1 2 3 27 26 H 1.09005 * 109.46817 * 179.97438 * 1 2 3 28 27 H 1.08997 * 109.47105 * 300.00131 * 1 2 3 29 28 H 1.08000 * 119.94868 * 0.02562 * 4 3 2 30 29 H 1.08997 * 109.47713 * 210.00129 * 6 5 4 31 30 H 1.09002 * 109.47488 * 330.00571 * 6 5 4 32 31 H 1.09007 * 109.46924 * 299.99910 * 10 7 6 33 32 H 1.08993 * 109.47397 * 59.99668 * 10 7 6 34 33 H 1.08002 * 119.93889 * 0.02562 * 12 11 10 35 34 H 1.08011 * 120.06057 * 180.23223 * 13 12 11 36 35 H 0.96692 * 114.00712 * 179.97438 * 16 15 14 37 36 H 0.96702 * 114.00085 * 180.02562 * 17 15 14 38 37 H 1.07997 * 120.06301 * 180.02562 * 18 14 13 39 38 H 1.07997 * 119.94463 * 179.97438 * 19 18 14 40 39 H 1.08005 * 119.83615 * 180.29790 * 20 5 4 41 40 H 1.08002 * 120.05751 * 179.72344 * 21 20 5 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 2.0447 1.2082 0.0000 4 6 1.2927 2.3734 -0.0005 5 6 1.9210 3.6030 -0.0011 6 6 1.0969 4.8647 -0.0011 7 7 0.8297 5.2750 1.3839 8 1 0.3241 4.5431 1.8599 9 1 1.7036 5.4441 1.8592 10 6 0.0259 6.5046 1.3840 11 6 -0.2476 6.9260 2.8048 12 6 -1.3800 6.4667 3.4540 13 6 -1.6329 6.8453 4.7564 14 6 -0.7510 7.7009 5.4145 15 8 -0.1370 9.0131 7.5621 16 8 -2.1953 7.6669 7.5648 17 6 0.3854 8.1646 4.7540 18 6 0.6313 7.7754 3.4533 19 6 3.3042 3.6842 0.0046 20 6 4.0682 2.5381 -0.0008 21 6 3.4459 1.2857 -0.0001 22 6 4.2554 0.0566 -0.0002 23 8 5.4767 0.1286 -0.0003 24 8 3.7072 -1.0370 0.0009 25 1 -0.3632 0.5138 -0.8901 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8899 28 1 0.2141 2.3190 -0.0006 29 1 1.6431 5.6555 -0.5153 30 1 0.1528 4.6821 -0.5144 31 1 0.5718 7.2956 0.8695 32 1 -0.9180 6.3217 0.8707 33 1 -2.0649 5.8072 2.9417 34 1 -2.5152 6.4832 5.2635 35 1 -0.3967 9.2276 8.4684 36 1 -2.2860 7.9921 8.4710 37 1 1.0723 8.8274 5.2593 38 1 1.5112 8.1344 2.9403 39 1 3.7856 4.6510 0.0090 40 1 5.1461 2.6065 -0.0009 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 REAL300018065548.mol2 41 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 23:13:34 Heat of formation + Delta-G solvation = 106.061785 kcal Electronic energy + Delta-G solvation = -25481.255993 eV Core-core repulsion = 21387.714872 eV Total energy + Delta-G solvation = -4093.541121 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 = 3.55 seconds Orbital eigenvalues (eV) -43.29406 -41.50149 -40.63633 -38.40767 -37.63133 -34.67807 -33.80319 -33.49842 -33.29229 -32.93365 -32.51282 -31.13956 -29.04707 -28.16078 -27.50755 -25.37624 -24.15275 -23.41814 -23.19800 -21.39400 -20.14688 -19.97279 -18.97831 -18.29498 -17.85637 -17.68979 -17.31085 -17.04481 -16.52771 -16.46295 -16.14353 -16.04807 -15.60556 -15.41313 -15.35476 -15.18452 -15.02694 -14.91798 -14.76883 -14.35723 -14.26383 -13.69745 -13.58888 -13.26478 -13.22028 -12.46824 -12.08544 -12.03822 -11.83272 -11.70564 -11.61185 -11.59978 -10.38361 -9.94414 -9.04042 -8.67468 -8.51533 -8.38254 -6.70056 -3.60340 -1.81358 -1.34845 -0.67356 0.16222 0.45338 0.93987 1.21073 1.52437 1.56828 2.04945 2.10567 2.15505 2.35529 2.38202 2.52366 2.59526 2.63877 2.66371 2.67499 2.89109 3.12754 3.22123 3.37936 3.41163 3.60286 3.63443 3.89069 3.97502 4.00020 4.01984 4.22043 4.26146 4.47510 4.66022 4.74068 4.96136 4.96750 5.11561 5.49986 5.59642 5.98171 6.04787 6.23740 6.74880 9.42783 9.79828 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.019 3.981 2 O -0.258 6.258 3 C 0.162 3.838 4 C -0.210 4.210 5 C -0.149 4.149 6 C 0.054 3.946 7 N -0.511 5.511 8 H 0.428 0.572 9 H 0.430 0.570 10 C 0.047 3.953 11 C -0.159 4.159 12 C -0.052 4.052 13 C -0.106 4.106 14 C 0.324 3.676 15 O -0.637 6.637 16 O -0.638 6.638 17 C -0.106 4.106 18 C -0.051 4.051 19 C -0.144 4.144 20 C -0.051 4.051 21 C -0.122 4.122 22 C 0.511 3.489 23 O -0.679 6.679 24 O -0.654 6.654 25 H 0.050 0.950 26 H 0.103 0.897 27 H 0.047 0.953 28 H 0.128 0.872 29 H 0.138 0.862 30 H 0.134 0.866 31 H 0.147 0.853 32 H 0.146 0.854 33 H 0.170 0.830 34 H 0.179 0.821 35 H 0.346 0.654 36 H 0.346 0.654 37 H 0.180 0.820 38 H 0.171 0.829 39 H 0.125 0.875 40 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.365 25.151 0.544 30.568 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 -0.077 4.077 2 O -0.168 6.168 3 C 0.114 3.886 4 C -0.229 4.229 5 C -0.150 4.150 6 C -0.066 4.066 7 N -0.001 5.001 8 H 0.261 0.739 9 H 0.262 0.738 10 C -0.075 4.075 11 C -0.160 4.160 12 C -0.070 4.070 13 C -0.124 4.124 14 C 0.311 3.689 15 O -0.466 6.466 16 O -0.467 6.467 17 C -0.124 4.124 18 C -0.069 4.069 19 C -0.163 4.163 20 C -0.070 4.070 21 C -0.125 4.125 22 C 0.345 3.655 23 O -0.596 6.596 24 O -0.568 6.568 25 H 0.068 0.932 26 H 0.121 0.879 27 H 0.065 0.935 28 H 0.146 0.854 29 H 0.156 0.844 30 H 0.152 0.848 31 H 0.165 0.835 32 H 0.164 0.836 33 H 0.187 0.813 34 H 0.197 0.803 35 H 0.182 0.818 36 H 0.182 0.818 37 H 0.197 0.803 38 H 0.188 0.812 39 H 0.142 0.858 40 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges -16.922 24.337 -1.107 29.662 hybrid contribution -0.817 0.934 2.423 2.722 sum -17.739 25.271 1.315 30.903 Atomic orbital electron populations 1.23147 0.80094 1.04595 0.99837 1.86664 1.19261 1.24760 1.86124 1.19486 0.92225 0.84391 0.92517 1.20964 0.99374 0.91840 1.10745 1.18907 0.93613 0.91206 1.11298 1.22569 1.05421 0.99765 0.78834 1.44814 1.19606 1.16839 1.18878 0.73950 0.73771 1.22482 1.01279 0.87559 0.96183 1.19921 0.97878 1.02823 0.95330 1.21190 0.96605 0.98769 0.90440 1.21698 1.02151 0.96084 0.92467 1.29057 0.93060 0.93304 0.53513 1.93428 1.47702 1.72826 1.32692 1.93429 1.47884 1.72730 1.32684 1.21701 0.96780 1.01418 0.92464 1.21200 0.99819 0.95432 0.90484 1.20867 0.92008 0.99026 1.04369 1.21493 1.01530 0.90182 0.93765 1.23160 0.92048 1.01172 0.96135 1.16589 0.85926 0.84725 0.78300 1.90808 1.16774 1.89873 1.62133 1.90851 1.76998 1.29047 1.59867 0.93180 0.87881 0.93495 0.85440 0.84446 0.84775 0.83490 0.83586 0.81273 0.80336 0.81756 0.81766 0.80309 0.81189 0.85752 0.83716 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 0.01 9.81 101.05 0.99 1.00 16 2 O -0.26 -2.14 8.56 -40.38 -0.35 -2.49 16 3 C 0.16 0.91 6.70 -38.63 -0.26 0.65 16 4 C -0.21 0.77 8.67 -39.48 -0.34 0.43 16 5 C -0.15 1.27 5.36 -104.56 -0.56 0.71 16 6 C 0.05 -0.98 5.49 -4.98 -0.03 -1.01 16 7 N -0.51 11.51 1.74 -116.34 -0.20 11.31 16 8 H 0.43 -9.92 8.66 -39.29 -0.34 -10.26 16 9 H 0.43 -9.99 8.66 -39.29 -0.34 -10.33 16 10 C 0.05 -1.08 5.50 -4.97 -0.03 -1.11 16 11 C -0.16 2.98 5.36 -104.52 -0.56 2.42 16 12 C -0.05 0.85 9.68 -39.63 -0.38 0.46 16 13 C -0.11 1.16 9.75 -39.25 -0.38 0.77 16 14 C 0.32 -2.36 9.80 -38.73 -0.38 -2.74 16 15 O -0.64 -1.30 17.25 -57.73 -1.00 -2.30 16 16 O -0.64 -1.30 17.25 -57.73 -1.00 -2.30 16 17 C -0.11 1.15 9.75 -39.25 -0.38 0.77 16 18 C -0.05 0.84 9.68 -39.63 -0.38 0.45 16 19 C -0.14 0.61 9.67 -39.64 -0.38 0.22 16 20 C -0.05 -0.24 9.59 -39.16 -0.38 -0.61 16 21 C -0.12 -1.27 5.88 -104.88 -0.62 -1.89 16 22 C 0.51 10.34 8.00 34.36 0.27 10.61 16 23 O -0.68 -15.96 17.24 -20.58 -0.35 -16.31 16 24 O -0.65 -15.57 16.06 -27.57 -0.44 -16.02 16 25 H 0.05 -0.10 7.66 -51.93 -0.40 -0.50 16 26 H 0.10 0.05 8.14 -51.93 -0.42 -0.37 16 27 H 0.05 -0.15 7.66 -51.93 -0.40 -0.54 16 28 H 0.13 -1.00 6.30 -52.49 -0.33 -1.33 16 29 H 0.14 -2.72 8.08 -51.93 -0.42 -3.14 16 30 H 0.13 -2.64 8.08 -51.93 -0.42 -3.06 16 31 H 0.15 -3.61 8.08 -51.92 -0.42 -4.03 16 32 H 0.15 -3.58 8.08 -51.93 -0.42 -4.00 16 33 H 0.17 -3.30 8.06 -52.49 -0.42 -3.72 16 34 H 0.18 -1.71 7.77 -52.48 -0.41 -2.11 16 35 H 0.35 -0.01 8.90 45.56 0.41 0.39 16 36 H 0.35 -0.01 8.90 45.56 0.41 0.39 16 37 H 0.18 -1.71 7.77 -52.49 -0.41 -2.11 16 38 H 0.17 -3.32 8.06 -52.49 -0.42 -3.74 16 39 H 0.12 -1.06 8.06 -52.48 -0.42 -1.49 16 40 H 0.15 0.91 7.65 -52.49 -0.40 0.51 16 LS Contribution 351.37 15.07 5.30 5.30 Total: 0.00 -53.69 351.37 -7.42 -61.11 By element: Atomic # 1 Polarization: -43.88 SS G_CDS: -5.58 Total: -49.46 kcal Atomic # 6 Polarization: 14.95 SS G_CDS: -3.80 Total: 11.15 kcal Atomic # 7 Polarization: 11.51 SS G_CDS: -0.20 Total: 11.31 kcal Atomic # 8 Polarization: -36.28 SS G_CDS: -3.13 Total: -39.41 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -53.69 -7.42 -61.11 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. REAL300018065548.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 167.175 kcal (2) G-P(sol) polarization free energy of solvation -53.690 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 113.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.423 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.113 kcal (6) G-S(sol) free energy of system = (1) + (5) 106.062 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.55 seconds