Wall clock time and date at job start Fri Jan 17 2020 00:11:41 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 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 00:11:41 Heat of formation + Delta-G solvation = 114.179974 kcal Electronic energy + Delta-G solvation = -24664.941548 eV Core-core repulsion = 20808.500215 eV Total energy + Delta-G solvation = -3856.441333 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 = 0.87 seconds Orbital eigenvalues (eV) -43.21375 -41.19833 -40.09122 -36.52980 -36.29020 -34.18252 -33.82140 -33.51361 -33.06585 -32.95962 -30.70771 -28.31804 -26.58846 -25.77715 -25.38908 -24.25145 -23.43346 -22.21038 -21.69111 -20.88963 -19.68318 -18.74121 -17.88337 -17.80860 -17.48678 -17.31572 -16.83040 -16.15671 -16.06707 -15.79539 -15.60371 -15.42782 -15.40316 -15.07794 -14.92766 -14.62426 -14.44675 -14.16060 -13.71061 -13.57882 -13.30974 -13.06831 -12.93365 -12.44745 -12.31219 -11.86135 -11.72705 -11.63723 -11.62550 -11.52291 -11.33188 -10.99369 -10.41127 -10.19357 -10.16132 -8.54611 -8.41836 -7.93028 -6.72915 -3.62924 -1.81681 -1.37060 -0.41019 0.90832 1.20017 1.51534 1.59390 2.03455 2.13735 2.14080 2.35513 2.38441 2.65389 2.72513 2.73034 2.93105 3.18012 3.20661 3.37522 3.39569 3.62006 3.75680 3.80946 3.95189 4.00201 4.15445 4.25428 4.55914 4.68169 4.76333 4.78477 4.97185 5.12852 5.34475 5.42490 5.44874 5.60536 5.71177 5.76994 5.94010 6.02068 6.03897 6.09321 6.21012 6.33313 6.52348 9.59982 9.99368 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.516 3.484 3 O -0.681 6.681 4 C -0.149 4.149 5 C -0.074 4.074 6 C -0.134 4.134 7 C -0.144 4.144 8 C -0.010 4.010 9 N -0.510 5.510 10 H 0.426 0.574 11 H 0.428 0.572 12 C 0.046 3.954 13 C -0.158 4.158 14 C -0.052 4.052 15 C -0.107 4.107 16 C 0.324 3.676 17 O -0.638 6.638 18 O -0.640 6.640 19 C -0.106 4.106 20 C -0.051 4.051 21 C -0.119 4.119 22 C -0.132 4.132 23 C -0.122 4.122 24 H 0.056 0.944 25 H 0.041 0.959 26 H 0.056 0.944 27 H 0.124 0.876 28 H 0.083 0.917 29 H 0.074 0.926 30 H 0.138 0.862 31 H 0.132 0.868 32 H 0.149 0.851 33 H 0.147 0.853 34 H 0.170 0.830 35 H 0.179 0.821 36 H 0.346 0.654 37 H 0.345 0.655 38 H 0.180 0.820 39 H 0.172 0.828 40 H 0.061 0.939 41 H 0.060 0.940 42 H 0.096 0.904 43 H 0.050 0.950 44 H 0.060 0.940 45 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.319 -17.521 -13.939 25.555 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 0.351 3.649 3 O -0.595 6.595 4 C -0.152 4.152 5 C -0.112 4.112 6 C -0.171 4.171 7 C -0.181 4.181 8 C -0.131 4.131 9 N 0.001 4.999 10 H 0.258 0.742 11 H 0.260 0.740 12 C -0.076 4.076 13 C -0.158 4.158 14 C -0.070 4.070 15 C -0.124 4.124 16 C 0.311 3.689 17 O -0.467 6.467 18 O -0.469 6.469 19 C -0.124 4.124 20 C -0.069 4.069 21 C -0.157 4.157 22 C -0.169 4.169 23 C -0.160 4.160 24 H 0.075 0.925 25 H 0.059 0.941 26 H 0.074 0.926 27 H 0.142 0.858 28 H 0.101 0.899 29 H 0.093 0.907 30 H 0.156 0.844 31 H 0.150 0.850 32 H 0.167 0.833 33 H 0.165 0.835 34 H 0.188 0.812 35 H 0.197 0.803 36 H 0.182 0.818 37 H 0.182 0.818 38 H 0.197 0.803 39 H 0.189 0.811 40 H 0.080 0.920 41 H 0.079 0.921 42 H 0.114 0.886 43 H 0.069 0.931 44 H 0.078 0.922 45 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -11.646 -15.717 -13.901 23.998 hybrid contribution -1.162 -2.606 -0.189 2.859 sum -12.808 -18.322 -14.091 26.425 Atomic orbital electron populations 1.90436 1.17833 1.89901 1.63257 1.17630 0.85790 0.85345 0.76098 1.90658 1.73873 1.33918 1.61084 1.23392 0.94661 1.00378 0.96757 1.21087 0.96808 0.96301 0.96986 1.21969 0.98628 0.97580 0.98961 1.22199 0.98571 1.02800 0.94576 1.24227 0.95881 0.87440 1.05561 1.44487 1.18225 1.19572 1.17639 0.74224 0.73962 1.22510 0.95290 0.99246 0.90567 1.19949 0.96818 0.96608 1.02461 1.21201 0.99834 0.89428 0.96572 1.21700 0.89729 1.00169 1.00849 1.29061 0.78146 0.65993 0.95746 1.93429 1.39566 1.41143 1.72539 1.93428 1.39254 1.41475 1.72738 1.21715 1.04092 0.88969 0.97597 1.21234 0.91238 0.95822 0.98645 1.22685 0.96593 0.99176 0.97203 1.22752 0.95670 1.02232 0.96294 1.22680 0.97087 0.99038 0.97181 0.92499 0.94050 0.92562 0.85823 0.89865 0.90721 0.84430 0.85002 0.83347 0.83508 0.81242 0.80347 0.81766 0.81796 0.80301 0.81111 0.92032 0.92077 0.88574 0.93111 0.92151 0.91637 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -13.33 14.67 -20.23 -0.30 -13.63 16 2 C 0.52 9.45 6.84 36.00 0.25 9.70 16 3 O -0.68 -15.68 16.16 -20.23 -0.33 -16.00 16 4 C -0.15 -1.63 1.00 -154.85 -0.15 -1.78 16 5 C -0.07 -0.34 4.50 -26.74 -0.12 -0.46 16 6 C -0.13 0.03 4.79 -26.74 -0.13 -0.10 16 7 C -0.14 1.51 5.44 -26.73 -0.15 1.36 16 8 C -0.01 0.18 5.37 -3.82 -0.02 0.16 16 9 N -0.51 11.90 1.74 -115.06 -0.20 11.70 16 10 H 0.43 -10.75 8.66 -39.29 -0.34 -11.09 16 11 H 0.43 -10.58 8.66 -39.29 -0.34 -10.92 16 12 C 0.05 -1.03 5.50 -4.98 -0.03 -1.06 16 13 C -0.16 2.96 5.36 -104.52 -0.56 2.40 16 14 C -0.05 0.87 9.68 -39.63 -0.38 0.48 16 15 C -0.11 1.20 9.75 -39.25 -0.38 0.82 16 16 C 0.32 -2.47 9.80 -38.72 -0.38 -2.85 16 17 O -0.64 -1.11 17.25 -57.73 -1.00 -2.11 16 18 O -0.64 -1.07 17.25 -57.73 -1.00 -2.07 16 19 C -0.11 1.18 9.75 -39.25 -0.38 0.79 16 20 C -0.05 0.84 9.68 -39.63 -0.38 0.45 16 21 C -0.12 -1.09 7.06 -25.92 -0.18 -1.27 16 22 C -0.13 -1.38 7.64 -25.92 -0.20 -1.58 16 23 C -0.12 -1.25 7.22 -25.91 -0.19 -1.44 16 24 H 0.06 0.30 8.14 -51.93 -0.42 -0.12 16 25 H 0.04 0.08 7.94 -51.93 -0.41 -0.33 16 26 H 0.06 -0.01 8.14 -51.93 -0.42 -0.43 16 27 H 0.12 0.58 5.28 -51.93 -0.27 0.31 16 28 H 0.08 -0.88 8.14 -51.93 -0.42 -1.30 16 29 H 0.07 -0.90 8.14 -51.93 -0.42 -1.33 16 30 H 0.14 -2.28 8.14 -51.93 -0.42 -2.70 16 31 H 0.13 -2.37 8.14 -51.93 -0.42 -2.80 16 32 H 0.15 -3.42 8.08 -51.93 -0.42 -3.84 16 33 H 0.15 -3.45 8.08 -51.93 -0.42 -3.87 16 34 H 0.17 -3.34 8.06 -52.49 -0.42 -3.76 16 35 H 0.18 -1.78 7.77 -52.48 -0.41 -2.19 16 36 H 0.35 -0.12 8.90 45.56 0.41 0.28 16 37 H 0.35 -0.13 8.90 45.56 0.41 0.27 16 38 H 0.18 -1.74 7.77 -52.49 -0.41 -2.15 16 39 H 0.17 -3.27 8.06 -52.49 -0.42 -3.69 16 40 H 0.06 0.35 7.96 -51.93 -0.41 -0.06 16 41 H 0.06 0.66 8.10 -51.93 -0.42 0.24 16 42 H 0.10 1.33 7.03 -51.93 -0.37 0.96 16 43 H 0.05 0.39 8.14 -51.93 -0.42 -0.03 16 44 H 0.06 0.74 8.09 -51.93 -0.42 0.32 16 45 H 0.07 0.46 8.10 -51.93 -0.42 0.04 16 LS Contribution 368.89 15.07 5.56 5.56 Total: 0.00 -50.39 368.89 -8.70 -59.09 By element: Atomic # 1 Polarization: -40.11 SS G_CDS: -8.06 Total: -48.17 kcal Atomic # 6 Polarization: 9.02 SS G_CDS: -3.39 Total: 5.63 kcal Atomic # 7 Polarization: 11.90 SS G_CDS: -0.20 Total: 11.70 kcal Atomic # 8 Polarization: -31.20 SS G_CDS: -2.61 Total: -33.81 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -50.39 -8.70 -59.09 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 173.270 kcal (2) G-P(sol) polarization free energy of solvation -50.386 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 122.884 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.704 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -59.090 kcal (6) G-S(sol) free energy of system = (1) + (5) 114.180 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.87 seconds