Wall clock time and date at job start Fri Jan 17 2020 00:11:40 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 1.21927 * 1 3 3 O 1.21926 * 119.99460 * 2 1 4 4 C 1.50693 * 120.00103 * 180.02562 * 2 1 3 5 5 C 1.52997 * 112.84994 * 9.66881 * 4 2 1 6 6 C 1.52992 * 109.47482 * 48.80371 * 5 4 2 7 7 C 1.52997 * 109.47482 * 179.97438 * 6 5 4 8 8 C 1.53000 * 109.47060 * 180.02562 * 7 6 5 9 9 N 1.46901 * 109.46769 * 180.02562 * 8 7 6 10 10 H 1.00902 * 109.47123 * 299.99304 * 9 8 7 11 11 H 1.00901 * 109.47628 * 59.99844 * 9 8 7 12 12 C 1.46899 * 109.46963 * 179.97438 * 9 8 7 13 13 C 1.50703 * 109.47107 * 179.97438 * 12 9 8 14 14 C 1.38373 * 119.87721 * 269.72235 * 13 12 9 15 15 C 1.37974 * 120.11794 * 179.76559 * 14 13 12 16 16 C 1.39391 * 119.87989 * 0.53237 * 15 14 13 17 Xx 1.57000 * 120.12299 * 179.70158 * 16 15 14 18 17 O 1.41994 * 120.00127 * 180.02562 * 17 16 15 19 18 O 1.42000 * 119.99901 * 0.02562 * 17 16 15 20 19 C 1.39394 * 119.75374 * 359.72685 * 16 15 14 21 20 C 1.37974 * 119.87739 * 359.97438 * 20 16 15 22 21 C 1.53781 * 113.68938 * 140.93829 * 4 2 1 23 22 C 1.53781 * 87.08596 * 89.12697 * 22 4 2 24 23 C 1.53787 * 87.07991 * 25.43145 * 23 22 4 25 24 H 1.09002 * 109.47153 * 288.80154 * 5 4 2 26 25 H 1.09001 * 109.46832 * 168.80345 * 5 4 2 27 26 H 1.09002 * 109.47103 * 59.99753 * 6 5 4 28 27 H 1.08998 * 109.46862 * 300.00565 * 6 5 4 29 28 H 1.09002 * 109.47153 * 59.99783 * 7 6 5 30 29 H 1.09001 * 109.46832 * 299.99974 * 7 6 5 31 30 H 1.09001 * 109.47194 * 299.99650 * 8 7 6 32 31 H 1.08992 * 109.47399 * 59.99823 * 8 7 6 33 32 H 1.09001 * 109.47354 * 299.99742 * 12 9 8 34 33 H 1.09002 * 109.47043 * 59.99803 * 12 9 8 35 34 H 1.07996 * 119.93807 * 0.02642 * 14 13 12 36 35 H 1.08004 * 120.05839 * 180.24166 * 15 14 13 37 36 H 0.96693 * 114.00204 * 180.02562 * 18 17 16 38 37 H 0.96698 * 113.99800 * 180.02562 * 19 17 16 39 38 H 1.07994 * 120.05612 * 180.02562 * 20 16 15 40 39 H 1.07999 * 119.93380 * 179.97438 * 21 20 16 41 40 H 1.09007 * 113.61463 * 203.67534 * 22 4 2 42 41 H 1.09001 * 113.61539 * 334.57757 * 22 4 2 43 42 H 1.09002 * 113.61040 * 270.88829 * 23 22 4 44 43 H 1.08991 * 113.69626 * 139.99279 * 23 22 4 45 44 H 1.08994 * 113.61254 * 220.02341 * 24 23 22 46 45 H 1.08995 * 113.69001 * 89.12954 * 24 23 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 1.0662 -2.5144 -0.2379 6 6 0.1691 -2.2496 -1.4486 7 6 -0.7371 -3.4592 -1.6864 8 6 -1.6337 -3.1946 -2.8975 9 7 -2.5041 -4.3558 -3.1254 10 1 -1.9371 -5.1723 -3.2987 11 1 -3.0776 -4.5115 -2.3099 12 6 -3.3654 -4.1015 -4.2878 13 6 -4.2580 -5.2930 -4.5220 14 6 -3.8381 -6.3158 -5.3540 15 6 -4.6493 -7.4112 -5.5681 16 6 -5.8982 -7.4812 -4.9532 17 8 -8.1008 -8.7902 -4.5710 18 8 -6.3982 -9.7755 -6.0473 19 6 -6.3183 -6.4454 -4.1202 20 6 -5.4964 -5.3576 -3.9084 21 6 3.2286 -1.2930 -0.8880 22 6 3.9984 -0.7880 0.3438 23 6 2.9189 -1.4706 1.2004 24 1 0.4469 -2.6828 0.6432 25 1 1.6787 -3.3963 -0.4255 26 1 0.7883 -2.0812 -2.3297 27 1 -0.4433 -1.3676 -1.2611 28 1 -1.3563 -3.6281 -0.8053 29 1 -0.1242 -4.3409 -1.8741 30 1 -2.2465 -2.3128 -2.7102 31 1 -1.0142 -3.0260 -3.7783 32 1 -3.9779 -3.2196 -4.1003 33 1 -2.7462 -3.9331 -5.1689 34 1 -2.8721 -6.2585 -5.8334 35 1 -4.3190 -8.2108 -6.2146 36 1 -8.6006 -9.5907 -4.7815 37 1 -7.0383 -10.4947 -6.1371 38 1 -7.2848 -6.4948 -3.6410 39 1 -5.8211 -4.5544 -3.2635 40 1 3.5381 -2.2840 -1.2202 41 1 3.1819 -0.5683 -1.7009 42 1 4.0082 0.2979 0.4376 43 1 4.9881 -1.2313 0.4539 44 1 2.6222 -0.8894 2.0734 45 1 3.1425 -2.5101 1.4401 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=WATER REAL300018443956.mol2 46 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 00:11:40 Heat of formation + Delta-G solvation = 61.445631 kcal Electronic energy + Delta-G solvation = -24667.228281 eV Core-core repulsion = 20808.500215 eV Total energy + Delta-G solvation = -3858.728066 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -41.84674 -41.06371 -40.01410 -37.77704 -35.92973 -34.57373 -33.29683 -33.03406 -32.93534 -32.61441 -30.36518 -27.26103 -26.56572 -25.94559 -24.43277 -23.74471 -22.88740 -22.26420 -21.55437 -19.92818 -18.73201 -18.31825 -17.18031 -16.94346 -16.80802 -16.53819 -16.24674 -16.22375 -15.88360 -15.68786 -15.52726 -15.32835 -15.01195 -14.84067 -14.61099 -14.49925 -14.04805 -13.73913 -13.42502 -13.30145 -13.18918 -12.94146 -12.63111 -12.55030 -12.22582 -11.93326 -11.80796 -11.41419 -11.40791 -11.31203 -10.94767 -10.90559 -10.77958 -10.71384 -10.32129 -10.13469 -9.92348 -9.22997 -6.70310 -2.86944 -0.94092 -0.41632 1.15408 1.89526 2.69711 2.72093 3.02094 3.08616 3.12371 3.28887 3.50840 3.54340 3.64387 3.82283 3.86461 3.97101 4.05465 4.11363 4.17361 4.21393 4.31227 4.40224 4.43032 4.50102 4.55131 4.62583 4.65647 4.72385 4.74341 4.76856 4.79533 4.84977 4.90308 4.96459 4.99030 5.05821 5.09417 5.15779 5.23867 5.33356 5.41824 5.60812 5.75681 5.97989 6.25654 6.43649 8.20220 8.52531 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.490 3.510 3 O -0.746 6.746 4 C -0.155 4.155 5 C -0.075 4.075 6 C -0.137 4.137 7 C -0.136 4.136 8 C 0.013 3.987 9 N -0.492 5.492 10 H 0.444 0.556 11 H 0.441 0.559 12 C 0.054 3.946 13 C -0.105 4.105 14 C -0.013 4.013 15 C -0.120 4.120 16 C 0.326 3.674 17 O -0.752 6.752 18 O -0.749 6.749 19 C -0.123 4.123 20 C -0.018 4.018 21 C -0.102 4.102 22 C -0.143 4.143 23 C -0.122 4.122 24 H 0.042 0.958 25 H 0.085 0.915 26 H 0.055 0.945 27 H 0.064 0.936 28 H 0.083 0.917 29 H 0.107 0.893 30 H 0.130 0.870 31 H 0.150 0.850 32 H 0.171 0.829 33 H 0.181 0.819 34 H 0.229 0.771 35 H 0.168 0.832 36 H 0.334 0.666 37 H 0.334 0.666 38 H 0.165 0.835 39 H 0.222 0.778 40 H 0.117 0.883 41 H 0.035 0.965 42 H 0.045 0.955 43 H 0.085 0.915 44 H 0.023 0.977 45 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.429 -16.129 -14.669 23.375 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 -0.635 6.635 2 C 0.330 3.670 3 O -0.665 6.665 4 C -0.157 4.157 5 C -0.113 4.113 6 C -0.175 4.175 7 C -0.174 4.174 8 C -0.110 4.110 9 N 0.015 4.985 10 H 0.280 0.720 11 H 0.276 0.724 12 C -0.067 4.067 13 C -0.106 4.106 14 C -0.031 4.031 15 C -0.138 4.138 16 C 0.321 3.679 17 O -0.584 6.584 18 O -0.581 6.581 19 C -0.140 4.140 20 C -0.036 4.036 21 C -0.139 4.139 22 C -0.181 4.181 23 C -0.159 4.159 24 H 0.061 0.939 25 H 0.103 0.897 26 H 0.073 0.927 27 H 0.083 0.917 28 H 0.102 0.898 29 H 0.125 0.875 30 H 0.148 0.852 31 H 0.168 0.832 32 H 0.189 0.811 33 H 0.198 0.802 34 H 0.245 0.755 35 H 0.186 0.814 36 H 0.168 0.832 37 H 0.169 0.831 38 H 0.182 0.818 39 H 0.238 0.762 40 H 0.135 0.865 41 H 0.054 0.946 42 H 0.064 0.936 43 H 0.103 0.897 44 H 0.042 0.958 45 H 0.131 0.869 Dipole moment (debyes) X Y Z Total from point charges -7.708 -14.275 -14.601 21.826 hybrid contribution -1.845 -2.265 0.230 2.930 sum -9.553 -16.540 -14.371 23.903 Atomic orbital electron populations 1.90404 1.19026 1.91115 1.62942 1.18729 0.86002 0.87626 0.74676 1.90609 1.74712 1.37853 1.63322 1.22936 0.95976 0.98608 0.98172 1.21173 0.96909 0.94368 0.98824 1.21669 0.98821 1.00246 0.96746 1.21887 0.98537 0.98799 0.98168 1.23588 0.95695 0.88644 1.03091 1.43975 1.17824 1.18584 1.18113 0.72044 0.72425 1.22676 0.95293 0.96753 0.92021 1.20392 0.95673 0.96483 0.98039 1.21951 0.99837 0.85865 0.95405 1.22173 0.88069 1.02271 1.01255 1.29175 0.76469 0.58949 1.03318 1.93353 1.47895 1.40756 1.76426 1.93348 1.42230 1.44936 1.77576 1.22126 1.05143 0.89096 0.97638 1.21914 0.90535 0.93180 0.97940 1.22691 0.94718 1.01140 0.95364 1.22726 0.97969 0.99568 0.97802 1.22805 0.96674 1.01010 0.95451 0.93875 0.89657 0.92663 0.91717 0.89797 0.87473 0.85159 0.83192 0.81118 0.80195 0.75461 0.81427 0.83170 0.83109 0.81769 0.76177 0.86531 0.94622 0.93619 0.89687 0.95810 0.86862 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 -0.72 -29.10 14.67 19.03 0.28 -28.82 16 2 C 0.49 19.11 6.84 71.23 0.49 19.59 16 3 O -0.75 -37.39 16.16 19.04 0.31 -37.08 16 4 C -0.15 -3.25 1.00 -52.40 -0.05 -3.31 16 5 C -0.08 -0.44 4.50 30.59 0.14 -0.30 16 6 C -0.14 0.48 4.79 30.59 0.15 0.63 16 7 C -0.14 3.71 5.44 30.59 0.17 3.88 16 8 C 0.01 -0.54 5.37 86.30 0.46 -0.07 16 9 N -0.49 27.68 1.74 -517.93 -0.90 26.78 16 10 H 0.44 -27.14 8.66 -89.69 -0.78 -27.92 16 11 H 0.44 -25.92 8.66 -89.69 -0.78 -26.70 16 12 C 0.05 -3.01 5.50 85.56 0.47 -2.54 16 13 C -0.11 4.88 5.36 -19.80 -0.11 4.77 16 14 C -0.01 0.55 9.68 22.24 0.22 0.76 16 15 C -0.12 2.92 9.75 22.48 0.22 3.14 16 16 C 0.33 -4.41 9.80 22.83 0.22 -4.18 16 17 O -0.75 -10.46 17.25 -127.47 -2.20 -12.66 16 18 O -0.75 -9.97 17.25 -127.47 -2.20 -12.17 16 19 C -0.12 2.84 9.75 22.49 0.22 3.06 16 20 C -0.02 0.72 9.68 22.24 0.22 0.94 16 21 C -0.10 -1.65 7.06 31.12 0.22 -1.43 16 22 C -0.14 -2.94 7.64 31.12 0.24 -2.71 16 23 C -0.12 -2.38 7.22 31.13 0.22 -2.16 16 24 H 0.04 0.36 8.14 -2.39 -0.02 0.34 16 25 H 0.08 -0.21 7.94 -2.39 -0.02 -0.23 16 26 H 0.05 -0.21 8.14 -2.39 -0.02 -0.23 16 27 H 0.06 0.58 5.28 -2.39 -0.01 0.57 16 28 H 0.08 -2.24 8.14 -2.39 -0.02 -2.26 16 29 H 0.11 -3.52 8.14 -2.39 -0.02 -3.53 16 30 H 0.13 -5.17 8.14 -2.39 -0.02 -5.19 16 31 H 0.15 -6.73 8.14 -2.39 -0.02 -6.75 16 32 H 0.17 -9.75 8.08 -2.39 -0.02 -9.77 16 33 H 0.18 -10.68 8.08 -2.39 -0.02 -10.70 16 34 H 0.23 -11.40 8.06 -2.91 -0.02 -11.42 16 35 H 0.17 -3.24 7.77 -2.91 -0.02 -3.26 16 36 H 0.33 3.98 8.90 -74.06 -0.66 3.32 16 37 H 0.33 3.82 8.90 -74.06 -0.66 3.16 16 38 H 0.17 -2.89 7.77 -2.91 -0.02 -2.91 16 39 H 0.22 -10.38 8.06 -2.91 -0.02 -10.40 16 40 H 0.12 0.64 7.96 -2.38 -0.02 0.62 16 41 H 0.03 0.75 8.10 -2.39 -0.02 0.73 16 42 H 0.04 1.39 7.03 -2.39 -0.02 1.37 16 43 H 0.08 1.11 8.14 -2.39 -0.02 1.09 16 44 H 0.02 0.61 8.09 -2.39 -0.02 0.59 16 45 H 0.11 1.14 8.10 -2.39 -0.02 1.12 16 Total: 0.00 -147.75 368.89 -4.49 -152.24 By element: Atomic # 1 Polarization: -105.09 SS G_CDS: -3.27 Total: -108.35 kcal Atomic # 6 Polarization: 16.58 SS G_CDS: 3.49 Total: 20.07 kcal Atomic # 7 Polarization: 27.68 SS G_CDS: -0.90 Total: 26.78 kcal Atomic # 8 Polarization: -86.92 SS G_CDS: -3.81 Total: -90.73 kcal Total: -147.75 -4.49 -152.24 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. REAL300018443956.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 213.686 kcal (2) G-P(sol) polarization free energy of solvation -147.750 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 65.937 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.491 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -152.241 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.446 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds