Wall clock time and date at job start Mon Jan 13 2020 18:47:48 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= -1 * 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 1.53002 * 1 3 3 C 1.53001 * 109.47035 * 2 1 4 4 N 1.46501 * 109.47380 * 64.99904 * 3 2 1 5 5 C 1.46500 * 120.00162 * 270.00163 * 4 3 2 6 6 C 1.34768 * 119.99737 * 89.99745 * 4 3 2 7 7 O 1.21282 * 120.00461 * 0.02562 * 6 4 3 8 8 C 1.50701 * 120.00077 * 180.02562 * 6 4 3 9 9 C 1.53000 * 109.47422 * 180.02562 * 8 6 4 10 10 C 1.50701 * 109.47422 * 179.97438 * 9 8 6 11 11 C 1.38058 * 120.14382 * 264.98352 * 10 9 8 12 12 C 1.38396 * 120.05545 * 180.02562 * 11 10 9 13 13 C 1.38369 * 120.38123 * 0.02562 * 12 11 10 14 14 C 1.38042 * 120.04711 * 359.93016 * 13 12 11 15 15 C 1.39091 * 120.14181 * 84.99848 * 10 9 8 16 Xx 1.57031 * 132.97409 * 359.96533 * 15 10 9 17 16 O 1.42001 * 126.47573 * 359.97438 * 16 15 10 18 17 O 1.42102 * 107.03987 * 180.02562 * 16 15 10 19 18 C 1.42659 * 108.78940 * 359.97438 * 18 16 15 20 19 C 1.50702 * 109.46956 * 240.00380 * 2 1 3 21 20 N 1.32097 * 126.53829 * 59.68497 * 20 2 1 22 21 N 1.28938 * 107.64022 * 179.87385 * 21 20 2 23 22 N 1.28786 * 108.89740 * 0.39967 * 22 21 20 24 23 N 1.28941 * 108.88812 * 359.74881 * 23 22 21 25 24 H 1.08992 * 109.47164 * 179.97438 * 1 2 3 26 25 H 1.08994 * 109.47093 * 300.00232 * 1 2 3 27 26 H 1.09007 * 109.47147 * 59.99904 * 1 2 3 28 27 H 1.08991 * 109.47098 * 119.99671 * 2 1 3 29 28 H 1.09006 * 109.47243 * 305.00128 * 3 2 1 30 29 H 1.09003 * 109.46994 * 185.00075 * 3 2 1 31 30 H 1.09000 * 109.46927 * 269.99958 * 5 4 3 32 31 H 1.09002 * 109.47191 * 29.99748 * 5 4 3 33 32 H 1.08989 * 109.47089 * 149.99857 * 5 4 3 34 33 H 1.08998 * 109.47041 * 60.00364 * 8 6 4 35 34 H 1.09001 * 109.47411 * 300.00422 * 8 6 4 36 35 H 1.08998 * 109.46749 * 60.00144 * 9 8 6 37 36 H 1.09001 * 109.47138 * 300.00548 * 9 8 6 38 37 H 1.08002 * 119.97463 * 0.03878 * 11 10 9 39 38 H 1.08004 * 119.81170 * 179.97438 * 12 11 10 40 39 H 1.08005 * 119.96472 * 179.97438 * 13 12 11 41 40 H 0.96704 * 113.99732 * 180.02562 * 17 16 15 42 41 H 1.09002 * 109.50329 * 119.98732 * 19 18 16 43 42 H 1.09000 * 109.50480 * 240.06194 * 19 18 16 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 6 2.0400 1.4425 0.0000 4 7 1.6524 2.0976 1.2518 5 6 0.3745 2.8083 1.3415 6 6 2.4715 2.0462 2.3208 7 8 3.5296 1.4581 2.2465 8 6 2.0726 2.7195 3.6087 9 6 3.1706 2.5124 4.6539 10 6 2.7720 3.1862 5.9416 11 6 3.2091 4.4661 6.2185 12 6 2.8424 5.0830 7.4018 13 6 2.0377 4.4240 8.3144 14 6 1.5942 3.1444 8.0474 15 6 1.9624 2.5211 6.8564 16 8 1.4072 0.1120 5.8458 17 8 0.5778 0.9795 8.0808 18 6 0.7274 2.1888 8.8226 19 6 2.0323 -0.7103 -1.2305 20 7 1.7894 -0.3768 -2.4854 21 7 2.3969 -1.2273 -3.2404 22 7 3.0042 -2.0858 -2.4969 23 7 2.7948 -1.7888 -1.2598 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3634 0.5139 -0.8900 27 1 1.8933 -0.5137 0.8899 28 1 1.6053 1.9816 -0.8418 29 1 3.1263 1.4438 -0.0896 30 1 0.5171 3.8498 1.0533 31 1 -0.3485 2.3418 0.6724 32 1 0.0043 2.7622 2.3656 33 1 1.1397 2.2874 3.9708 34 1 1.9349 3.7865 3.4335 35 1 4.1032 2.9447 4.2916 36 1 3.3087 1.4454 4.8292 37 1 3.8376 4.9866 5.5110 38 1 3.1870 6.0843 7.6146 39 1 1.7560 4.9117 9.2360 40 1 0.9254 -0.7044 6.0370 41 1 -0.2519 2.6380 8.9877 42 1 1.1945 1.9711 9.7831 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=-1 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 REAL300019760943.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:47:48 Heat of formation + Delta-G solvation = 153.643465 kcal Electronic energy + Delta-G solvation = -28115.481000 eV Core-core repulsion = 23946.706798 eV Total energy + Delta-G solvation = -4168.774202 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 2.03 seconds Orbital eigenvalues (eV) -40.96299 -40.56075 -39.71985 -36.30098 -35.61366 -34.29172 -33.30066 -32.34895 -31.20452 -30.41921 -30.39658 -28.39493 -27.67082 -26.14168 -25.96745 -24.34535 -22.43621 -22.07439 -21.10405 -20.45147 -19.16239 -18.60998 -17.24438 -16.66901 -16.58781 -16.04794 -15.70339 -15.22928 -15.15744 -14.81954 -14.49615 -14.26354 -13.97782 -13.76772 -13.72558 -13.50541 -13.36594 -13.13187 -12.93164 -12.68154 -12.59464 -12.23149 -12.05779 -11.89762 -11.81271 -11.34778 -10.88054 -10.80794 -10.77461 -10.60129 -10.11420 -9.95444 -9.80497 -9.60113 -9.31548 -9.02513 -8.78564 -8.48299 -8.21423 -8.20083 -7.49470 -5.78660 -2.19241 0.13562 0.20307 2.57076 2.77482 3.12688 3.58911 3.68549 3.94070 4.12715 4.21773 4.43315 4.48906 4.67328 4.68521 4.79780 4.81161 4.93303 5.09224 5.18003 5.19854 5.20161 5.30921 5.34753 5.37863 5.42746 5.53581 5.56985 5.63964 5.67064 5.74041 5.79253 5.89749 6.05884 6.23627 6.25332 6.33472 6.33686 6.53393 6.79910 6.88360 7.11163 7.52868 7.67154 8.13892 8.22366 8.34354 8.73977 11.49546 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.021197 B = 0.002922 C = 0.002791 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1320.599584 B = 9580.382433 C =10029.945655 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.136 4.136 2 C 0.013 3.987 3 C 0.131 3.869 4 N -0.612 5.612 5 C 0.071 3.929 6 C 0.511 3.489 7 O -0.532 6.532 8 C -0.132 4.132 9 C -0.071 4.071 10 C -0.076 4.076 11 C -0.086 4.086 12 C -0.098 4.098 13 C -0.106 4.106 14 C -0.078 4.078 15 C 0.257 3.743 16 O -0.525 6.525 17 O -0.469 6.469 18 C 0.092 3.908 19 C 0.064 3.936 20 N -0.388 5.388 21 N -0.201 5.201 22 N -0.200 5.200 23 N -0.387 5.387 24 H 0.049 0.951 25 H 0.051 0.949 26 H 0.059 0.941 27 H 0.076 0.924 28 H 0.083 0.917 29 H 0.081 0.919 30 H 0.055 0.945 31 H 0.081 0.919 32 H 0.069 0.931 33 H 0.099 0.901 34 H 0.093 0.907 35 H 0.095 0.905 36 H 0.102 0.898 37 H 0.163 0.837 38 H 0.151 0.849 39 H 0.159 0.841 40 H 0.357 0.643 41 H 0.067 0.933 42 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.034 22.468 25.775 34.430 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 -0.194 4.194 2 C -0.010 4.010 3 C 0.009 3.991 4 N -0.345 5.345 5 C -0.072 4.072 6 C 0.299 3.701 7 O -0.408 6.408 8 C -0.172 4.172 9 C -0.108 4.108 10 C -0.076 4.076 11 C -0.103 4.103 12 C -0.115 4.115 13 C -0.124 4.124 14 C -0.079 4.079 15 C 0.241 3.759 16 O -0.359 6.359 17 O -0.409 6.409 18 C 0.011 3.989 19 C -0.219 4.219 20 N -0.253 5.253 21 N -0.192 5.192 22 N -0.192 5.192 23 N -0.251 5.251 24 H 0.068 0.932 25 H 0.069 0.931 26 H 0.078 0.922 27 H 0.094 0.906 28 H 0.101 0.899 29 H 0.099 0.901 30 H 0.073 0.927 31 H 0.100 0.900 32 H 0.087 0.913 33 H 0.117 0.883 34 H 0.112 0.888 35 H 0.113 0.887 36 H 0.120 0.880 37 H 0.180 0.820 38 H 0.169 0.831 39 H 0.177 0.823 40 H 0.195 0.805 41 H 0.084 0.916 42 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -2.813 21.976 24.587 33.097 hybrid contribution -0.930 -0.614 0.767 1.353 sum -3.744 21.362 25.354 33.364 Atomic orbital electron populations 1.21835 0.95166 1.01649 1.00733 1.19226 0.94738 0.93433 0.93583 1.21526 1.01383 0.92485 0.83752 1.47904 1.19759 1.53945 1.12881 1.21967 0.85769 0.96576 1.02935 1.20424 0.84240 0.80653 0.84812 1.90754 1.23543 1.43140 1.83392 1.21661 1.00431 1.02015 0.93134 1.20492 0.99048 1.03076 0.88222 1.20678 0.95877 0.92780 0.98296 1.21244 1.00541 0.90039 0.98522 1.21495 0.96061 1.01148 0.92826 1.21088 0.98294 0.91544 1.01455 1.23359 0.98670 0.94824 0.91024 1.30663 0.97392 0.54560 0.93247 1.93486 1.74048 1.34299 1.34040 1.94975 1.76415 1.28699 1.40801 1.20551 0.95953 0.88102 0.94320 1.24955 1.04848 0.98201 0.93920 1.74537 1.24175 1.25682 1.00912 1.77905 1.11694 1.02552 1.27075 1.77941 1.22280 1.23244 0.95707 1.74654 1.18926 1.15476 1.16025 0.93152 0.93051 0.92191 0.90595 0.89900 0.90095 0.92656 0.89998 0.91281 0.88277 0.88821 0.88669 0.87966 0.81964 0.83085 0.82317 0.80542 0.91562 0.91574 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.14 -2.57 8.17 37.16 0.30 -2.27 16 2 C 0.01 0.30 3.06 -91.77 -0.28 0.02 16 3 C 0.13 2.56 4.88 -4.04 -0.02 2.54 16 4 N -0.61 -9.24 2.70 -181.57 -0.49 -9.73 16 5 C 0.07 0.73 9.31 59.85 0.56 1.29 16 6 C 0.51 7.98 7.67 -10.99 -0.08 7.89 16 7 O -0.53 -10.77 15.56 5.56 0.09 -10.68 16 8 C -0.13 -1.40 4.23 -27.88 -0.12 -1.52 16 9 C -0.07 -0.74 4.62 -27.88 -0.13 -0.86 16 10 C -0.08 -0.59 5.16 -104.37 -0.54 -1.13 16 11 C -0.09 -0.36 9.68 -39.59 -0.38 -0.74 16 12 C -0.10 -0.25 10.04 -39.47 -0.40 -0.65 16 13 C -0.11 -0.39 10.04 -39.60 -0.40 -0.79 16 14 C -0.08 -0.59 6.31 -104.36 -0.66 -1.25 16 15 C 0.26 2.59 9.97 -38.85 -0.39 2.20 16 16 O -0.53 -8.56 17.75 -56.57 -1.00 -9.56 16 17 O -0.47 -7.28 15.05 -56.57 -0.85 -8.13 16 18 C 0.09 0.90 7.74 35.92 0.28 1.18 16 19 C 0.06 1.84 6.87 -156.73 -1.08 0.77 16 20 N -0.39 -11.87 12.43 32.44 0.40 -11.46 16 21 N -0.20 -6.59 13.47 60.35 0.81 -5.78 16 22 N -0.20 -6.69 13.47 60.35 0.81 -5.88 16 23 N -0.39 -12.50 12.43 32.44 0.40 -12.09 16 24 H 0.05 1.01 8.14 -51.93 -0.42 0.59 16 25 H 0.05 0.79 5.89 -51.93 -0.31 0.48 16 26 H 0.06 1.13 8.14 -51.93 -0.42 0.71 16 27 H 0.08 1.84 8.14 -51.93 -0.42 1.41 16 28 H 0.08 1.55 8.07 -51.93 -0.42 1.13 16 29 H 0.08 1.81 7.42 -51.93 -0.39 1.42 16 30 H 0.05 0.46 8.14 -51.93 -0.42 0.04 16 31 H 0.08 0.87 5.98 -51.93 -0.31 0.56 16 32 H 0.07 0.58 6.44 -51.94 -0.33 0.24 16 33 H 0.10 1.07 7.40 -51.93 -0.38 0.68 16 34 H 0.09 0.67 8.11 -51.93 -0.42 0.25 16 35 H 0.09 0.89 8.01 -51.93 -0.42 0.47 16 36 H 0.10 1.42 7.30 -51.93 -0.38 1.04 16 37 H 0.16 0.30 8.06 -52.49 -0.42 -0.13 16 38 H 0.15 -0.07 8.06 -52.48 -0.42 -0.49 16 39 H 0.16 0.12 8.06 -52.48 -0.42 -0.31 16 40 H 0.36 4.93 9.30 45.56 0.42 5.36 16 41 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 42 H 0.07 0.55 8.14 -51.93 -0.42 0.12 16 LS Contribution 357.56 15.07 5.39 5.39 Total: -1.00 -43.02 357.56 -4.51 -47.53 By element: Atomic # 1 Polarization: 20.44 SS G_CDS: -6.74 Total: 13.71 kcal Atomic # 6 Polarization: 10.02 SS G_CDS: -3.33 Total: 6.69 kcal Atomic # 7 Polarization: -46.88 SS G_CDS: 1.94 Total: -44.94 kcal Atomic # 8 Polarization: -26.60 SS G_CDS: -1.77 Total: -28.37 kcal Total LS contribution 5.39 Total: 5.39 kcal Total: -43.02 -4.51 -47.53 kcal The number of atoms in the molecule is 42 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. REAL300019760943.mol2 43 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 201.175 kcal (2) G-P(sol) polarization free energy of solvation -43.024 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 158.151 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.507 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.531 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.643 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.03 seconds