Wall clock time and date at job start Thu Jan 16 2020 23:16:28 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21918 * 1 3 3 O 1.21924 * 119.99728 * 2 1 4 4 C 1.50694 * 120.00127 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 150.00181 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 269.99673 * 4 2 1 19 18 C 1.38217 * 119.96591 * 99.99653 * 18 4 2 20 19 C 1.38248 * 120.07515 * 179.97438 * 19 18 4 21 20 C 1.38371 * 119.99833 * 0.02562 * 20 19 18 22 21 F 1.35101 * 120.03616 * 179.97438 * 21 20 19 23 22 C 1.38690 * 119.93218 * 0.02562 * 21 20 19 24 23 F 1.35101 * 120.03925 * 179.97438 * 23 21 20 25 24 C 1.38263 * 119.96789 * 279.72959 * 18 4 2 26 25 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 27 26 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 28 27 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 29 28 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 30 29 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 31 30 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 32 31 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 33 32 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 34 33 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 35 34 H 1.07998 * 119.95910 * 359.97438 * 19 18 4 36 35 H 1.08000 * 120.00189 * 180.02562 * 20 19 18 37 36 H 1.07998 * 119.99574 * 359.97438 * 25 18 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 7 3.2563 -1.1290 -0.6930 6 1 3.7960 -1.9787 -0.6222 7 1 3.7668 -0.3699 -0.2673 8 6 3.0111 -0.8213 -2.1083 9 6 4.3278 -0.6401 -2.8185 10 6 4.9519 -1.7287 -3.4018 11 6 6.1573 -1.5684 -4.0537 12 6 6.7466 -0.3072 -4.1236 13 8 8.7609 -1.2337 -5.4634 14 8 8.7162 1.1677 -4.9335 15 6 6.1164 0.7849 -3.5292 16 6 4.9088 0.6140 -2.8840 17 6 2.2239 -1.7407 1.4200 18 6 1.4158 -2.6996 2.0012 19 6 1.6446 -3.1013 3.3041 20 6 2.6833 -2.5429 4.0280 21 9 2.9072 -2.9345 5.3015 22 6 3.4936 -1.5799 3.4452 23 9 4.5080 -1.0329 4.1502 24 6 3.2660 -1.1848 2.1388 25 1 1.3838 -2.0645 -0.5147 26 1 2.4281 0.0966 -2.1848 27 1 2.4596 -1.6413 -2.5681 28 1 4.4942 -2.7054 -3.3474 29 1 6.6437 -2.4188 -4.5082 30 1 9.5995 -1.0195 -5.8944 31 1 9.5586 1.1845 -5.4081 32 1 6.5706 1.7635 -3.5768 33 1 4.4177 1.4601 -2.4263 34 1 0.6047 -3.1355 1.4369 35 1 1.0127 -3.8509 3.7570 36 1 3.8997 -0.4391 1.6820 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300018072066.mol2 37 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 23:16:28 Heat of formation + Delta-G solvation = 3.703398 kcal Electronic energy + Delta-G solvation = -26706.800246 eV Core-core repulsion = 22144.132392 eV Total energy + Delta-G solvation = -4562.667854 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.107 amu Computer time = 3.85 seconds Orbital eigenvalues (eV) -50.63418 -49.72300 -42.65522 -40.97747 -39.54663 -38.67387 -35.20313 -34.03877 -33.20125 -32.95409 -32.60361 -32.06231 -31.93465 -28.19563 -26.96024 -24.49806 -24.38242 -23.66948 -22.74211 -21.21078 -19.62716 -19.51378 -18.76353 -18.38006 -17.88465 -17.53808 -17.37425 -16.94393 -16.74413 -16.27030 -16.17392 -16.13850 -16.02406 -15.72083 -15.64621 -15.33900 -15.31660 -15.16159 -15.00168 -14.61469 -14.29448 -14.10193 -13.60750 -13.49690 -13.37142 -13.04718 -12.68016 -12.46050 -11.39780 -11.28904 -10.93921 -10.79658 -10.58022 -10.51078 -10.40950 -10.28843 -10.17205 -9.57663 -6.66849 -2.91693 -0.97533 -0.43695 -0.42728 -0.18435 0.97069 1.82596 2.03670 2.39461 2.62078 2.69447 2.71847 2.96132 3.05346 3.09515 3.20674 3.25135 3.33591 3.45058 3.50816 3.74080 3.80811 3.82835 4.00139 4.18990 4.21185 4.29825 4.41448 4.47648 4.50760 4.54273 4.60047 4.64380 4.73175 4.83185 4.92107 5.00402 5.02969 5.52974 6.29646 6.47879 7.86547 7.98787 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.480 3.520 3 O -0.697 6.697 4 C 0.042 3.958 5 N -0.477 5.477 6 H 0.449 0.551 7 H 0.432 0.568 8 C 0.051 3.949 9 C -0.105 4.105 10 C -0.004 4.004 11 C -0.109 4.109 12 C 0.333 3.667 13 O -0.739 6.739 14 O -0.752 6.752 15 C -0.118 4.118 16 C -0.026 4.026 17 C -0.088 4.088 18 C -0.058 4.058 19 C -0.118 4.118 20 C 0.055 3.945 21 F -0.142 7.142 22 C 0.050 3.950 23 F -0.141 7.141 24 C -0.117 4.117 25 H 0.196 0.804 26 H 0.129 0.871 27 H 0.198 0.802 28 H 0.241 0.759 29 H 0.182 0.818 30 H 0.335 0.665 31 H 0.333 0.667 32 H 0.166 0.834 33 H 0.197 0.803 34 H 0.181 0.819 35 H 0.171 0.829 36 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.684 -12.430 -2.730 12.837 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 -0.614 6.614 2 C 0.315 3.685 3 O -0.613 6.613 4 C -0.065 4.065 5 N 0.026 4.974 6 H 0.287 0.713 7 H 0.267 0.733 8 C -0.070 4.070 9 C -0.106 4.106 10 C -0.021 4.021 11 C -0.126 4.126 12 C 0.327 3.673 13 O -0.570 6.570 14 O -0.584 6.584 15 C -0.135 4.135 16 C -0.044 4.044 17 C -0.089 4.089 18 C -0.077 4.077 19 C -0.137 4.137 20 C 0.035 3.965 21 F -0.121 7.121 22 C 0.030 3.970 23 F -0.119 7.119 24 C -0.136 4.136 25 H 0.213 0.787 26 H 0.148 0.852 27 H 0.215 0.785 28 H 0.257 0.743 29 H 0.199 0.801 30 H 0.170 0.830 31 H 0.168 0.832 32 H 0.184 0.816 33 H 0.214 0.786 34 H 0.198 0.802 35 H 0.188 0.812 36 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges -3.509 -12.210 -2.052 12.869 hybrid contribution 3.409 0.963 -0.300 3.555 sum -0.100 -11.247 -2.352 11.491 Atomic orbital electron populations 1.90906 1.19495 1.89672 1.61354 1.18538 0.86413 0.86688 0.76860 1.90844 1.73262 1.34658 1.62549 1.23196 0.85145 1.06602 0.91532 1.43900 1.16370 1.22194 1.14969 0.71307 0.73303 1.22582 0.95009 1.12287 0.77142 1.20161 0.96218 0.93180 1.01005 1.21939 0.86911 1.02659 0.90607 1.22173 0.94754 0.95312 1.00358 1.29116 0.50413 0.96076 0.91658 1.93358 1.41785 1.40993 1.80902 1.93390 1.41389 1.43981 1.79619 1.21915 0.94158 1.00744 0.96697 1.21711 0.87993 1.00556 0.94139 1.19263 0.96587 0.97785 0.95286 1.21328 0.98236 0.94208 0.93887 1.21452 0.95879 1.01322 0.95023 1.18281 0.99063 0.98501 0.80655 1.91533 1.94285 1.89739 1.36509 1.17867 0.89335 0.97481 0.92295 1.91541 1.57359 1.84383 1.78634 1.21038 1.00373 1.00417 0.91801 0.78733 0.85232 0.78496 0.74314 0.80093 0.82961 0.83200 0.81636 0.78599 0.80207 0.81182 0.81354 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -13.43 18.00 19.06 0.34 -13.08 16 2 C 0.48 2.10 6.08 71.23 0.43 2.54 16 3 O -0.70 -7.38 16.46 19.04 0.31 -7.07 16 4 C 0.04 -0.78 2.52 43.42 0.11 -0.67 16 5 N -0.48 15.50 1.27 -503.39 -0.64 14.86 16 6 H 0.45 -19.75 8.59 -89.69 -0.77 -20.52 16 7 H 0.43 -13.19 6.47 -89.70 -0.58 -13.77 16 8 C 0.05 -1.70 5.21 85.56 0.45 -1.25 16 9 C -0.11 3.24 5.36 -19.80 -0.11 3.13 16 10 C 0.00 0.13 9.68 22.24 0.22 0.35 16 11 C -0.11 1.96 9.75 22.48 0.22 2.18 16 12 C 0.33 -2.20 9.80 22.82 0.22 -1.98 16 13 O -0.74 -11.98 17.25 -127.47 -2.20 -14.18 16 14 O -0.75 -13.94 17.25 -127.47 -2.20 -16.14 16 15 C -0.12 1.50 9.75 22.48 0.22 1.72 16 16 C -0.03 0.61 9.68 22.24 0.22 0.83 16 17 C -0.09 1.24 4.83 -19.86 -0.10 1.15 16 18 C -0.06 0.76 9.66 22.27 0.22 0.98 16 19 C -0.12 1.01 10.02 22.30 0.22 1.23 16 20 C 0.06 -0.11 7.31 22.41 0.16 0.05 16 21 F -0.14 -0.51 17.18 44.97 0.77 0.26 16 22 C 0.05 -0.15 7.31 22.41 0.16 0.02 16 23 F -0.14 -0.34 17.18 44.97 0.77 0.43 16 24 C -0.12 1.28 9.28 22.31 0.21 1.49 16 25 H 0.20 -5.20 7.95 -2.39 -0.02 -5.22 16 26 H 0.13 -3.15 6.67 -2.39 -0.02 -3.17 16 27 H 0.20 -8.26 8.05 -2.39 -0.02 -8.28 16 28 H 0.24 -10.29 8.06 -2.91 -0.02 -10.32 16 29 H 0.18 -2.85 7.77 -2.91 -0.02 -2.88 16 30 H 0.34 4.68 8.90 -74.06 -0.66 4.02 16 31 H 0.33 5.24 8.90 -74.05 -0.66 4.58 16 32 H 0.17 -1.31 7.77 -2.91 -0.02 -1.33 16 33 H 0.20 -4.91 8.06 -2.90 -0.02 -4.93 16 34 H 0.18 -3.31 8.03 -2.91 -0.02 -3.33 16 35 H 0.17 -2.02 8.06 -2.91 -0.02 -2.04 16 36 H 0.17 -2.81 6.73 -2.91 -0.02 -2.82 16 Total: 0.00 -90.30 330.87 -2.87 -93.17 By element: Atomic # 1 Polarization: -67.13 SS G_CDS: -2.88 Total: -70.01 kcal Atomic # 6 Polarization: 8.91 SS G_CDS: 2.85 Total: 11.76 kcal Atomic # 7 Polarization: 15.50 SS G_CDS: -0.64 Total: 14.86 kcal Atomic # 8 Polarization: -46.73 SS G_CDS: -3.74 Total: -50.47 kcal Atomic # 9 Polarization: -0.85 SS G_CDS: 1.55 Total: 0.69 kcal Total: -90.30 -2.87 -93.17 kcal The number of atoms in the molecule is 36 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. REAL300018072066.mol2 37 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 96.871 kcal (2) G-P(sol) polarization free energy of solvation -90.302 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 6.569 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.866 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.168 kcal (6) G-S(sol) free energy of system = (1) + (5) 3.703 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.85 seconds