Wall clock time and date at job start Mon Jan 13 2020 20:53:05 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 O 2 2 C 1.21286 * 1 3 3 C 1.50698 * 120.00161 * 2 1 4 4 C 1.52997 * 109.47059 * 359.97438 * 3 2 1 5 5 O 1.42662 * 109.50325 * 294.89354 * 4 3 2 6 Xx 1.42104 * 108.79565 * 240.01622 * 5 4 3 7 6 O 1.42005 * 126.47590 * 179.97438 * 6 5 4 8 7 C 1.57019 * 107.04478 * 359.97438 * 6 5 4 9 8 C 1.39053 * 132.97675 * 179.97438 * 8 6 5 10 9 C 1.38113 * 119.70721 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05872 * 359.97438 * 10 9 8 12 11 C 1.38406 * 120.38021 * 0.02562 * 11 10 9 13 12 C 1.37926 * 120.07791 * 359.97438 * 12 11 10 14 13 N 1.34783 * 120.00074 * 179.97438 * 2 1 3 15 14 C 1.39923 * 119.99497 * 5.27148 * 14 2 1 16 15 C 1.38905 * 120.03758 * 213.57010 * 15 14 2 17 16 C 1.38173 * 120.06590 * 180.28307 * 16 15 14 18 17 C 1.38138 * 120.13864 * 359.74755 * 17 16 15 19 18 C 1.38919 * 120.07476 * 359.97438 * 18 17 16 20 19 N 1.40138 * 120.03657 * 180.02562 * 19 18 17 21 20 N 1.40016 * 126.26186 * 180.02562 * 20 19 18 22 21 N 1.23650 * 109.31970 * 180.02562 * 21 20 19 23 22 N 1.40027 * 109.31337 * 359.97438 * 22 21 20 24 23 C 1.35049 * 107.48154 * 359.73933 * 23 22 21 25 24 O 1.21811 * 126.79674 * 180.26239 * 24 23 22 26 25 C 1.38710 * 119.93122 * 0.02562 * 19 18 17 27 26 H 1.09004 * 109.47356 * 119.99510 * 3 2 1 28 27 H 1.09005 * 109.47153 * 239.99599 * 3 2 1 29 28 H 1.08997 * 109.50001 * 54.92723 * 4 3 2 30 29 H 0.96689 * 114.00202 * 0.03776 * 7 6 5 31 30 H 1.07995 * 120.14987 * 0.02562 * 9 8 6 32 31 H 1.07999 * 119.96810 * 180.02562 * 10 9 8 33 32 H 1.08000 * 119.80455 * 180.02562 * 11 10 9 34 33 H 1.08008 * 119.95998 * 180.02562 * 12 11 10 35 34 H 0.96997 * 120.00144 * 185.28286 * 14 2 1 36 35 H 1.07996 * 119.96481 * 0.02562 * 16 15 14 37 36 H 1.08000 * 119.93279 * 179.72641 * 17 16 15 38 37 H 1.08005 * 119.96521 * 179.97438 * 18 17 16 39 38 H 1.08006 * 120.06482 * 179.97438 * 26 19 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 -0.0006 5 8 0.2329 2.4619 -1.2208 6 8 -0.0930 4.0781 -3.1487 7 6 1.4350 4.5360 -1.0065 8 6 2.0001 5.7981 -1.1532 9 6 2.8434 6.2882 -0.1754 10 6 3.1231 5.5256 0.9445 11 6 2.5624 4.2690 1.0936 12 6 1.7187 3.7691 0.1237 13 7 1.8868 -1.1672 0.0005 14 6 1.1915 -2.3764 -0.1103 15 6 1.6589 -3.5097 0.5430 16 6 0.9761 -4.7054 0.4293 17 6 -0.1759 -4.7768 -0.3297 18 6 -0.6517 -3.6457 -0.9809 19 7 -1.8207 -3.7189 -1.7503 20 7 -2.4135 -2.6663 -2.4583 21 7 -3.4318 -3.0777 -3.0264 22 7 -3.6015 -4.4388 -2.7445 23 6 -2.5782 -4.8191 -1.9495 24 8 -2.3798 -5.9331 -1.4985 25 6 0.0314 -2.4437 -0.8688 26 1 2.5930 1.3629 0.8900 27 1 2.5931 1.3628 -0.8900 28 1 0.2867 2.3611 0.8400 29 1 -0.6752 3.4153 -3.5444 30 1 1.7805 6.3924 -2.0277 31 1 3.2843 7.2680 -0.2848 32 1 3.7829 5.9131 1.7067 33 1 2.7851 3.6796 1.9708 34 1 2.8537 -1.1690 0.0779 35 1 2.5593 -3.4570 1.1371 36 1 1.3438 -5.5862 0.9346 37 1 -0.7072 -5.7131 -0.4171 38 1 -0.3364 -1.5631 -1.3744 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019969677.mol2 39 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 20:53:05 Heat of formation + Delta-G solvation = 180.633920 kcal Electronic energy + Delta-G solvation = -29774.182635 eV Core-core repulsion = 25241.604930 eV Total energy + Delta-G solvation = -4532.577705 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.115 amu Computer time = 13.26 seconds Orbital eigenvalues (eV) -40.63635 -40.37287 -39.93113 -38.10001 -36.03769 -35.74840 -34.60524 -32.59822 -32.16290 -31.97711 -31.06490 -30.68339 -29.23309 -28.84560 -28.21145 -24.94124 -23.23614 -22.93694 -22.40161 -21.34160 -20.73094 -20.02346 -19.51827 -17.78975 -17.58753 -16.72584 -16.42763 -15.74387 -15.61081 -15.48315 -15.31504 -14.92573 -14.71502 -14.63181 -14.39888 -14.17962 -13.94902 -13.60460 -13.56844 -13.40362 -13.09335 -12.95133 -12.49821 -12.14506 -12.06850 -11.77728 -11.45693 -11.42458 -11.19011 -10.76939 -10.59842 -10.40864 -10.22687 -10.03241 -9.74668 -9.54448 -9.45871 -9.04410 -8.89282 -8.13835 -7.85971 -7.40111 -6.82818 -5.68334 -2.12887 0.15873 0.21691 1.70872 1.88057 2.60457 2.77338 3.07535 3.47784 3.61416 3.70740 3.76949 4.01619 4.19422 4.22370 4.33521 4.50434 4.61703 4.82045 4.84385 4.88844 4.94598 5.11208 5.21788 5.33685 5.37066 5.44872 5.49236 5.61206 5.64949 5.79114 5.93953 5.98864 6.19148 6.23179 6.47678 6.61228 6.72445 6.92397 7.04308 7.29622 7.34704 7.50989 7.57650 7.69697 8.02537 8.27871 9.74451 10.24122 Molecular weight = 339.12amu Principal moments of inertia in cm(-1) A = 0.016281 B = 0.002841 C = 0.002463 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1719.387850 B = 9854.182280 C =11365.527645 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.493 6.493 2 C 0.508 3.492 3 C -0.155 4.155 4 C 0.128 3.872 5 O -0.367 6.367 6 O -0.574 6.574 7 C 0.235 3.765 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.107 4.107 11 C -0.095 4.095 12 C -0.076 4.076 13 N -0.674 5.674 14 C 0.158 3.842 15 C -0.184 4.184 16 C -0.079 4.079 17 C -0.168 4.168 18 C 0.221 3.779 19 N -0.454 5.454 20 N -0.094 5.094 21 N -0.047 5.047 22 N -0.516 5.516 23 C 0.556 3.444 24 O -0.610 6.610 25 C -0.146 4.146 26 H 0.099 0.901 27 H 0.103 0.897 28 H 0.103 0.897 29 H 0.356 0.644 30 H 0.163 0.837 31 H 0.158 0.842 32 H 0.149 0.851 33 H 0.159 0.841 34 H 0.406 0.594 35 H 0.119 0.881 36 H 0.126 0.874 37 H 0.154 0.846 38 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.433 23.705 11.561 35.280 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 -0.365 6.365 2 C 0.295 3.705 3 C -0.196 4.196 4 C 0.064 3.936 5 O -0.305 6.305 6 O -0.407 6.407 7 C 0.218 3.782 8 C -0.141 4.141 9 C -0.101 4.101 10 C -0.125 4.125 11 C -0.113 4.113 12 C -0.077 4.077 13 N -0.320 5.320 14 C 0.065 3.935 15 C -0.206 4.206 16 C -0.099 4.099 17 C -0.190 4.190 18 C 0.122 3.878 19 N -0.275 5.275 20 N -0.091 5.091 21 N -0.046 5.046 22 N -0.405 5.405 23 C 0.251 3.749 24 O -0.490 6.490 25 C -0.170 4.170 26 H 0.117 0.883 27 H 0.121 0.879 28 H 0.120 0.880 29 H 0.193 0.807 30 H 0.180 0.820 31 H 0.176 0.824 32 H 0.167 0.833 33 H 0.176 0.824 34 H 0.241 0.759 35 H 0.137 0.863 36 H 0.143 0.857 37 H 0.171 0.829 38 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 22.055 24.131 11.139 34.537 hybrid contribution 0.586 -1.053 0.040 1.205 sum 22.640 23.079 11.179 34.208 Atomic orbital electron populations 1.90852 1.13530 1.86869 1.45279 1.20552 0.88576 0.84948 0.76458 1.22278 0.99593 0.92776 1.04944 1.20085 0.92298 0.86845 0.94403 1.95064 1.61000 1.45346 1.29135 1.93435 1.70701 1.36989 1.39540 1.31143 0.82371 0.90439 0.74230 1.21665 0.96738 0.93512 1.02164 1.21223 0.96585 1.00783 0.91502 1.21468 0.99309 0.93504 0.98219 1.21126 0.95296 0.96472 0.98372 1.23013 0.98066 0.95820 0.90826 1.43428 1.10240 1.04426 1.73913 1.17335 0.94108 0.85066 0.97039 1.20624 1.02998 0.92838 1.04129 1.20670 0.94347 0.96884 0.97957 1.21521 0.98120 0.99663 0.99689 1.17571 0.85519 0.93668 0.91057 1.50185 1.22915 1.10668 1.43750 1.79687 1.07925 1.11213 1.10247 1.78955 1.07451 1.07137 1.11009 1.80466 1.25556 0.99416 1.35103 1.20577 0.83992 0.85123 0.85188 1.90657 1.77338 1.19977 1.61047 1.20805 0.96374 0.98049 1.01745 0.88258 0.87878 0.88028 0.80654 0.81951 0.82409 0.83282 0.82377 0.75876 0.86349 0.85651 0.82874 0.83705 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 165. 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 -0.49 -10.25 13.11 -8.77 -0.11 -10.36 16 2 C 0.51 7.64 7.45 -10.98 -0.08 7.56 16 3 C -0.16 -1.52 5.40 -27.89 -0.15 -1.67 16 4 C 0.13 1.52 3.12 -27.97 -0.09 1.43 16 5 O -0.37 -6.51 13.93 -63.49 -0.88 -7.39 16 6 O -0.57 -9.88 18.54 -56.57 -1.05 -10.93 16 7 C 0.23 2.23 10.28 -38.81 -0.40 1.83 16 8 C -0.12 -0.67 10.09 -39.33 -0.40 -1.06 16 9 C -0.08 -0.18 10.04 -39.59 -0.40 -0.58 16 10 C -0.11 -0.19 10.04 -39.48 -0.40 -0.58 16 11 C -0.09 -0.33 10.04 -39.63 -0.40 -0.73 16 12 C -0.08 -0.59 5.57 -104.35 -0.58 -1.17 16 13 N -0.67 -9.08 5.34 -9.88 -0.05 -9.13 16 14 C 0.16 2.82 6.28 -83.72 -0.53 2.30 16 15 C -0.18 -2.88 9.96 -39.36 -0.39 -3.27 16 16 C -0.08 -1.39 10.03 -39.64 -0.40 -1.78 16 17 C -0.17 -3.84 9.40 -39.37 -0.37 -4.21 16 18 C 0.22 5.66 6.69 -83.63 -0.56 5.10 16 19 N -0.45 -13.49 3.80 -14.03 -0.05 -13.54 16 20 N -0.09 -2.80 12.85 60.35 0.78 -2.02 16 21 N -0.05 -1.46 13.66 60.35 0.82 -0.63 16 22 N -0.52 -16.84 12.93 27.78 0.36 -16.49 16 23 C 0.56 18.00 9.05 -86.42 -0.78 17.22 16 24 O -0.61 -20.09 15.32 5.09 0.08 -20.02 16 25 C -0.15 -3.35 8.27 -39.21 -0.32 -3.67 16 26 H 0.10 0.51 8.14 -51.93 -0.42 0.09 16 27 H 0.10 0.92 8.14 -51.93 -0.42 0.49 16 28 H 0.10 1.27 7.95 -51.93 -0.41 0.85 16 29 H 0.36 5.58 9.30 45.56 0.42 6.00 16 30 H 0.16 0.72 8.06 -52.49 -0.42 0.30 16 31 H 0.16 -0.13 8.06 -52.49 -0.42 -0.55 16 32 H 0.15 -0.16 8.06 -52.49 -0.42 -0.59 16 33 H 0.16 0.15 8.06 -52.48 -0.42 -0.28 16 34 H 0.41 3.51 8.82 -40.82 -0.36 3.15 16 35 H 0.12 1.36 8.06 -52.49 -0.42 0.94 16 36 H 0.13 1.76 8.06 -52.49 -0.42 1.34 16 37 H 0.15 3.87 5.52 -52.48 -0.29 3.58 16 38 H 0.15 3.65 6.06 -52.48 -0.32 3.34 16 LS Contribution 343.45 15.07 5.18 5.18 Total: -1.00 -44.46 343.45 -5.52 -49.98 By element: Atomic # 1 Polarization: 23.00 SS G_CDS: -4.34 Total: 18.66 kcal Atomic # 6 Polarization: 22.93 SS G_CDS: -6.24 Total: 16.70 kcal Atomic # 7 Polarization: -43.66 SS G_CDS: 1.85 Total: -41.81 kcal Atomic # 8 Polarization: -46.73 SS G_CDS: -1.97 Total: -48.70 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -44.46 -5.52 -49.98 kcal The number of atoms in the molecule is 38 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. REAL300019969677.mol2 39 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 230.615 kcal (2) G-P(sol) polarization free energy of solvation -44.461 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.153 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.520 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.981 kcal (6) G-S(sol) free energy of system = (1) + (5) 180.634 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.26 seconds