Wall clock time and date at job start Thu Jan 16 2020 23:32:56 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 1.52998 * 1 3 3 N 1.46900 * 109.47100 * 2 1 4 4 H 1.00902 * 109.47269 * 174.99496 * 3 2 1 5 5 H 1.00900 * 109.47429 * 54.99860 * 3 2 1 6 6 C 1.46902 * 109.47276 * 294.99694 * 3 2 1 7 7 C 1.50702 * 109.47083 * 179.97438 * 6 3 2 8 8 C 1.37949 * 120.06163 * 259.99721 * 7 6 3 9 9 C 1.38394 * 120.11684 * 179.70263 * 8 7 6 10 10 C 1.38347 * 120.25067 * 0.27905 * 9 8 7 11 11 C 1.37995 * 120.11853 * 359.97438 * 10 9 8 12 12 C 1.39379 * 119.87584 * 0.02562 * 11 10 9 13 Xx 1.56995 * 120.11865 * 179.97438 * 12 11 10 14 13 O 1.42000 * 120.00491 * 0.02562 * 13 12 11 15 14 O 1.41999 * 120.00100 * 179.97438 * 13 12 11 16 15 C 1.52998 * 109.47179 * 119.99683 * 2 1 3 17 16 C 1.52998 * 109.47064 * 60.00130 * 16 2 1 18 17 C 1.50699 * 109.47376 * 185.00122 * 17 16 2 19 18 C 1.38241 * 119.99831 * 269.72462 * 18 17 16 20 19 C 1.38238 * 119.99384 * 179.76639 * 19 18 17 21 20 C 1.38228 * 120.00119 * 0.50659 * 20 19 18 22 21 C 1.38232 * 120.00452 * 359.74825 * 21 20 19 23 22 C 1.38233 * 119.99883 * 90.00387 * 18 17 16 24 23 C 1.50694 * 109.47392 * 180.02562 * 16 2 1 25 24 O 1.21919 * 120.00340 * 120.00243 * 24 16 2 26 25 O 1.21926 * 120.00213 * 300.00036 * 24 16 2 27 26 H 1.09002 * 109.47357 * 300.00144 * 1 2 3 28 27 H 1.09007 * 109.46785 * 60.00148 * 1 2 3 29 28 H 1.09003 * 109.47293 * 179.97438 * 1 2 3 30 29 H 1.08996 * 109.47372 * 240.00291 * 2 1 3 31 30 H 1.09006 * 109.46523 * 60.00276 * 6 3 2 32 31 H 1.08999 * 109.46875 * 300.00131 * 6 3 2 33 32 H 1.08002 * 119.94382 * 359.97438 * 8 7 6 34 33 H 1.08011 * 119.87385 * 180.25875 * 9 8 7 35 34 H 1.07992 * 119.94338 * 179.97438 * 10 9 8 36 35 H 1.07994 * 120.06424 * 180.02562 * 11 10 9 37 36 H 0.96693 * 114.00613 * 180.02562 * 14 13 12 38 37 H 0.96697 * 114.00151 * 180.02562 * 15 13 12 39 38 H 1.09002 * 109.47117 * 300.00320 * 16 2 1 40 39 H 1.09008 * 109.47470 * 305.00253 * 17 16 2 41 40 H 1.09005 * 109.47044 * 64.99828 * 17 16 2 42 41 H 1.07996 * 119.99551 * 0.02562 * 19 18 17 43 42 H 1.07999 * 119.99149 * 180.23104 * 20 19 18 44 43 H 1.08003 * 119.99839 * 179.72299 * 21 20 19 45 44 H 1.07998 * 120.00485 * 179.97438 * 22 21 20 46 45 H 1.08000 * 120.00353 * 359.97438 * 23 18 17 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 7 2.0196 1.3850 0.0000 4 1 3.0252 1.3862 0.0830 5 1 1.6173 1.8840 0.7792 6 6 1.6311 2.0418 -1.2553 7 6 2.1329 3.4628 -1.2549 8 6 1.2755 4.4984 -0.9461 9 6 1.7366 5.8032 -0.9394 10 6 3.0571 6.0773 -1.2477 11 6 3.9222 5.0496 -1.5633 12 6 3.4633 3.7336 -1.5715 13 8 5.7985 2.8382 -2.2466 14 8 3.9723 1.2201 -1.9374 15 6 2.0400 -0.7212 1.2493 16 6 1.5300 -2.1637 1.2493 17 6 1.9286 -2.8374 2.5370 18 6 3.1319 -3.5129 2.6200 19 6 3.4997 -4.1268 3.8027 20 6 2.6596 -4.0741 4.8991 21 6 1.4540 -3.4031 4.8146 22 6 1.0885 -2.7848 3.6335 23 6 3.5469 -0.7206 1.2496 24 8 4.1562 -0.1927 2.1642 25 8 4.1570 -1.2483 0.3353 26 1 -0.3634 0.5139 0.8900 27 1 -0.3633 0.5139 -0.8901 28 1 -0.3634 -1.0277 -0.0005 29 1 1.8933 -0.5138 -0.8900 30 1 0.5447 2.0405 -1.3448 31 1 2.0658 1.5027 -2.0970 32 1 0.2436 4.2901 -0.7047 33 1 1.0628 6.6107 -0.6930 34 1 3.4116 7.0974 -1.2415 35 1 4.9530 5.2645 -1.8034 36 1 6.3231 2.0529 -2.4541 37 1 4.6472 0.5677 -2.1695 38 1 1.6766 -0.2073 2.1392 39 1 0.4436 -2.1651 1.1597 40 1 1.9647 -2.7027 0.4075 41 1 3.7863 -3.5574 1.7620 42 1 4.4414 -4.6514 3.8686 43 1 2.9450 -4.5576 5.8218 44 1 0.7974 -3.3623 5.6711 45 1 0.1466 -2.2605 3.5674 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018090496.mol2 46 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 23:32:56 Heat of formation + Delta-G solvation = 114.380394 kcal Electronic energy + Delta-G solvation = -29209.800139 eV Core-core repulsion = 25124.226694 eV Total energy + Delta-G solvation = -4085.573445 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 1.85 seconds Orbital eigenvalues (eV) -42.75724 -41.05367 -39.80713 -38.39812 -35.74525 -33.99197 -33.72074 -33.34577 -32.74432 -32.67789 -32.02362 -31.35320 -29.58064 -28.27298 -25.76863 -24.57976 -23.68268 -23.09200 -23.06594 -21.76075 -20.41801 -19.64027 -18.63799 -18.13550 -17.73840 -17.34389 -17.15869 -16.64351 -16.35453 -15.99142 -15.72086 -15.57078 -15.38153 -15.19648 -15.15538 -14.99888 -14.77126 -14.46932 -14.22841 -14.06736 -13.90592 -13.72243 -13.55355 -13.40762 -13.32451 -13.19505 -12.71861 -12.44053 -12.00447 -11.55546 -11.51712 -11.41678 -11.35850 -11.32916 -11.23630 -10.12347 -9.37876 -9.20877 -9.13715 -9.00016 -8.61688 -6.49133 -3.43701 -1.29767 -1.00144 0.52606 0.87788 0.95351 1.40610 1.85822 2.21543 2.44558 2.61348 2.71559 2.86331 2.98987 3.01367 3.06799 3.25374 3.32319 3.36133 3.52408 3.63999 3.70211 3.83102 3.86629 4.01683 4.08755 4.12247 4.25574 4.27402 4.28309 4.38756 4.45144 4.45894 4.51697 4.52093 4.66823 4.72196 4.87432 5.00145 5.09861 5.25030 5.30074 5.54626 5.60111 5.94841 6.06822 6.16233 6.27802 6.54215 6.56387 9.02868 9.33812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C 0.048 3.952 3 N -0.494 5.494 4 H 0.444 0.556 5 H 0.411 0.589 6 C 0.043 3.957 7 C -0.139 4.139 8 C -0.063 4.063 9 C -0.110 4.110 10 C -0.050 4.050 11 C -0.110 4.110 12 C 0.302 3.698 13 O -0.603 6.603 14 O -0.668 6.668 15 C -0.178 4.178 16 C -0.053 4.053 17 C -0.080 4.080 18 C -0.092 4.092 19 C -0.118 4.118 20 C -0.123 4.123 21 C -0.126 4.126 22 C -0.120 4.120 23 C 0.486 3.514 24 O -0.676 6.676 25 O -0.668 6.668 26 H 0.076 0.924 27 H 0.073 0.927 28 H 0.104 0.896 29 H 0.141 0.859 30 H 0.137 0.863 31 H 0.167 0.833 32 H 0.170 0.830 33 H 0.163 0.837 34 H 0.171 0.829 35 H 0.178 0.822 36 H 0.353 0.647 37 H 0.358 0.642 38 H 0.081 0.919 39 H 0.068 0.932 40 H 0.083 0.917 41 H 0.127 0.873 42 H 0.120 0.880 43 H 0.119 0.881 44 H 0.118 0.882 45 H 0.115 0.885 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.130 14.433 -5.675 20.980 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 -0.239 4.239 2 C -0.054 4.054 3 N 0.011 4.989 4 H 0.283 0.717 5 H 0.240 0.760 6 C -0.079 4.079 7 C -0.140 4.140 8 C -0.082 4.082 9 C -0.127 4.127 10 C -0.068 4.068 11 C -0.127 4.127 12 C 0.288 3.712 13 O -0.431 6.431 14 O -0.501 6.501 15 C -0.200 4.200 16 C -0.091 4.091 17 C -0.080 4.080 18 C -0.110 4.110 19 C -0.136 4.136 20 C -0.141 4.141 21 C -0.144 4.144 22 C -0.138 4.138 23 C 0.318 3.682 24 O -0.591 6.591 25 O -0.582 6.582 26 H 0.095 0.905 27 H 0.092 0.908 28 H 0.123 0.877 29 H 0.158 0.842 30 H 0.155 0.845 31 H 0.184 0.816 32 H 0.187 0.813 33 H 0.180 0.820 34 H 0.188 0.812 35 H 0.195 0.805 36 H 0.190 0.810 37 H 0.198 0.802 38 H 0.099 0.901 39 H 0.087 0.913 40 H 0.102 0.898 41 H 0.144 0.856 42 H 0.138 0.862 43 H 0.137 0.863 44 H 0.136 0.864 45 H 0.133 0.867 Dipole moment (debyes) X Y Z Total from point charges -14.698 15.320 -5.615 21.960 hybrid contribution 1.313 -1.306 -0.105 1.855 sum -13.385 14.014 -5.720 20.206 Atomic orbital electron populations 1.22513 0.91279 1.06809 1.03329 1.23204 0.96957 0.78721 1.06504 1.44484 1.22881 1.16419 1.15103 0.71716 0.75954 1.22539 1.04678 0.90719 0.89939 1.20152 0.89215 0.97020 1.07604 1.21455 0.99369 0.90304 0.97041 1.21791 0.96344 0.97471 0.97139 1.21611 0.91712 0.98488 0.95007 1.21866 1.04784 0.86600 0.99466 1.29151 0.75100 0.69082 0.97916 1.93401 1.29094 1.25918 1.94713 1.92972 1.32396 1.29855 1.94895 1.23246 1.06912 0.96528 0.93319 1.20356 0.99459 0.93021 0.96292 1.19633 0.95062 0.98131 0.95135 1.21214 0.95609 0.95769 0.98442 1.21178 0.99451 0.99749 0.93234 1.21129 0.94740 0.99791 0.98485 1.21046 0.97037 0.98738 0.97602 1.20910 0.99367 1.00437 0.93077 1.18052 0.84887 0.80483 0.84778 1.90795 1.69398 1.55710 1.43179 1.90760 1.69206 1.54830 1.43444 0.90485 0.90848 0.87709 0.84160 0.84494 0.81573 0.81270 0.81970 0.81208 0.80465 0.80995 0.80152 0.90074 0.91315 0.89845 0.85552 0.86180 0.86328 0.86379 0.86692 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.18 1.47 8.63 37.16 0.32 1.79 16 2 C 0.05 -0.19 1.99 -67.71 -0.13 -0.33 16 3 N -0.49 3.30 1.42 -107.99 -0.15 3.15 16 4 H 0.44 -0.82 5.84 -39.29 -0.23 -1.05 16 5 H 0.41 -4.26 8.59 -39.29 -0.34 -4.60 16 6 C 0.04 -0.40 4.37 -4.97 -0.02 -0.42 16 7 C -0.14 1.19 5.38 -104.29 -0.56 0.63 16 8 C -0.06 0.72 9.66 -39.63 -0.38 0.34 16 9 C -0.11 1.19 10.04 -39.48 -0.40 0.79 16 10 C -0.05 0.47 10.03 -39.63 -0.40 0.07 16 11 C -0.11 0.66 9.75 -39.25 -0.38 0.27 16 12 C 0.30 -1.31 9.76 -38.72 -0.38 -1.69 16 13 O -0.60 -2.78 17.25 -57.73 -1.00 -3.77 16 14 O -0.67 -1.28 12.39 -57.73 -0.72 -1.99 16 15 C -0.18 -0.51 1.99 -91.78 -0.18 -0.69 16 16 C -0.05 -0.17 4.59 -27.88 -0.13 -0.30 16 17 C -0.08 -0.51 4.84 -104.62 -0.51 -1.01 16 18 C -0.09 -0.81 8.86 -39.58 -0.35 -1.16 16 19 C -0.12 -0.88 10.05 -39.59 -0.40 -1.27 16 20 C -0.12 -0.71 10.05 -39.59 -0.40 -1.11 16 21 C -0.13 -0.61 10.05 -39.58 -0.40 -1.01 16 22 C -0.12 -0.56 9.70 -39.58 -0.38 -0.94 16 23 C 0.49 5.53 4.35 36.00 0.16 5.69 16 24 O -0.68 -11.28 17.98 -20.23 -0.36 -11.65 16 25 O -0.67 -9.90 17.59 -20.23 -0.36 -10.26 16 26 H 0.08 -0.72 8.14 -51.93 -0.42 -1.14 16 27 H 0.07 -0.79 6.40 -51.93 -0.33 -1.12 16 28 H 0.10 -0.71 6.32 -51.93 -0.33 -1.04 16 29 H 0.14 -0.31 8.03 -51.93 -0.42 -0.72 16 30 H 0.14 -1.86 6.14 -51.93 -0.32 -2.18 16 31 H 0.17 -1.07 5.72 -51.93 -0.30 -1.37 16 32 H 0.17 -2.50 8.03 -52.49 -0.42 -2.92 16 33 H 0.16 -2.09 8.06 -52.48 -0.42 -2.51 16 34 H 0.17 -1.93 8.06 -52.49 -0.42 -2.35 16 35 H 0.18 -0.90 7.77 -52.49 -0.41 -1.31 16 36 H 0.35 1.11 8.90 45.56 0.41 1.52 16 37 H 0.36 1.30 8.90 45.56 0.41 1.70 16 38 H 0.08 0.18 8.12 -51.93 -0.42 -0.24 16 39 H 0.07 -0.05 6.12 -51.92 -0.32 -0.37 16 40 H 0.08 0.39 7.92 -51.93 -0.41 -0.02 16 41 H 0.13 1.32 8.05 -52.49 -0.42 0.89 16 42 H 0.12 0.70 8.06 -52.49 -0.42 0.28 16 43 H 0.12 0.42 8.06 -52.48 -0.42 -0.01 16 44 H 0.12 0.28 8.06 -52.49 -0.42 -0.15 16 45 H 0.12 0.18 8.06 -52.49 -0.42 -0.25 16 LS Contribution 368.05 15.07 5.55 5.55 Total: 0.00 -29.49 368.05 -8.77 -38.27 By element: Atomic # 1 Polarization: -12.13 SS G_CDS: -6.81 Total: -18.94 kcal Atomic # 6 Polarization: 4.57 SS G_CDS: -4.92 Total: -0.35 kcal Atomic # 7 Polarization: 3.30 SS G_CDS: -0.15 Total: 3.15 kcal Atomic # 8 Polarization: -25.24 SS G_CDS: -2.43 Total: -27.67 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -29.49 -8.77 -38.27 kcal The number of atoms in the molecule is 45 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. REAL300018090496.mol2 46 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 152.646 kcal (2) G-P(sol) polarization free energy of solvation -29.494 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.152 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.772 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.266 kcal (6) G-S(sol) free energy of system = (1) + (5) 114.380 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.85 seconds