Wall clock time and date at job start Mon Jan 13 2020 20:43:53 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 1.21562 * 1 3 3 C 1.47722 * 119.99580 * 2 1 4 4 C 1.39282 * 120.10845 * 233.47411 * 3 2 1 5 5 C 1.39141 * 119.75912 * 180.02562 * 4 3 2 6 Xx 1.57011 * 120.01484 * 179.97438 * 5 4 3 7 6 O 1.41990 * 119.99851 * 0.02562 * 6 5 4 8 7 O 1.41995 * 119.99691 * 179.97438 * 6 5 4 9 8 C 1.39616 * 119.97416 * 0.25484 * 5 4 3 10 9 C 1.37895 * 120.20941 * 359.49036 * 9 5 4 11 10 C 1.38477 * 120.25000 * 0.51241 * 10 9 5 12 11 F 1.35105 * 119.99104 * 179.72597 * 11 10 9 13 12 N 1.34775 * 120.00314 * 180.02562 * 2 1 3 14 13 C 1.47086 * 120.87976 * 185.59483 * 13 2 1 15 14 C 1.53692 * 108.27568 * 128.75184 * 14 13 2 16 15 N 1.46902 * 109.25780 * 54.08068 * 15 14 13 17 16 C 1.46898 * 111.00319 * 172.60485 * 16 15 14 18 17 C 1.50698 * 109.47225 * 294.30353 * 17 16 15 19 18 N 1.32111 * 126.53693 * 269.68786 * 18 17 16 20 19 N 1.28937 * 107.64311 * 179.87022 * 19 18 17 21 20 N 1.28793 * 108.89478 * 0.39570 * 20 19 18 22 21 N 1.28937 * 108.88788 * 359.75129 * 21 20 19 23 22 C 1.46897 * 111.27080 * 296.75563 * 16 15 14 24 23 C 1.47078 * 120.88101 * 5.87011 * 13 2 1 25 24 H 1.07998 * 120.12132 * 0.02562 * 4 3 2 26 25 H 0.96709 * 114.00645 * 359.97438 * 7 6 5 27 26 H 0.96709 * 113.99627 * 180.02562 * 8 6 5 28 27 H 1.07997 * 119.89353 * 179.74581 * 9 5 4 29 28 H 1.08003 * 119.87494 * 180.25803 * 10 9 5 30 29 H 1.08999 * 109.62174 * 248.51965 * 14 13 2 31 30 H 1.08994 * 109.62877 * 9.09899 * 14 13 2 32 31 H 1.08992 * 109.65055 * 294.07694 * 15 14 13 33 32 H 1.09000 * 109.41780 * 173.94434 * 15 14 13 34 33 H 1.08998 * 109.46924 * 54.30088 * 17 16 15 35 34 H 1.08994 * 109.47444 * 174.30532 * 17 16 15 36 35 H 1.09001 * 109.49399 * 303.14609 * 23 16 15 37 36 H 1.09001 * 109.52019 * 183.07821 * 23 16 15 38 37 H 1.08997 * 109.62950 * 350.89474 * 24 13 2 39 38 H 1.08998 * 109.63084 * 111.47725 * 24 13 2 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 1.2156 0.0000 0.0000 3 6 1.9541 1.2794 0.0000 4 6 2.9245 1.5259 -0.9682 5 6 3.6161 2.7333 -0.9611 6 8 4.9964 2.0422 -3.0415 7 8 5.4168 4.2497 -2.0421 8 6 3.3397 3.6897 0.0177 9 6 2.3751 3.4465 0.9726 10 6 1.6813 2.2481 0.9740 11 9 0.7412 2.0130 1.9154 12 7 1.8896 -1.1672 -0.0005 13 6 3.3550 -1.1927 0.1225 14 6 3.7271 -2.1693 1.2494 15 7 3.1036 -3.4732 0.9861 16 6 3.5735 -4.4843 1.9426 17 6 5.0445 -4.7324 1.7291 18 7 5.5817 -5.6323 0.9249 19 7 6.8632 -5.5283 1.0225 20 7 7.1429 -4.5980 1.8681 21 7 6.0427 -4.0954 2.3147 22 6 1.6379 -3.3757 1.0008 23 6 1.1796 -2.4487 -0.1302 24 1 3.1394 0.7828 -1.7218 25 1 4.4661 1.2371 -2.9654 26 1 6.0704 4.3331 -2.7500 27 1 3.8802 4.6247 0.0245 28 1 2.1627 4.1919 1.7248 29 1 3.7954 -1.5275 -0.8166 30 1 3.7195 -0.1948 0.3659 31 1 3.3700 -1.7815 2.2034 32 1 4.8104 -2.2849 1.2858 33 1 3.4091 -4.1269 2.9591 34 1 3.0227 -5.4123 1.7902 35 1 1.3099 -2.9709 1.9583 36 1 1.2056 -4.3659 0.8572 37 1 0.1053 -2.2815 -0.0539 38 1 1.4150 -2.9019 -1.0931 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) 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=-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 REAL300019950707.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 20:43:53 Heat of formation + Delta-G solvation = 144.716121 kcal Electronic energy + Delta-G solvation = -29265.762383 eV Core-core repulsion = 24717.258794 eV Total energy + Delta-G solvation = -4548.503588 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 322.133 amu Computer time = 1.52 seconds Orbital eigenvalues (eV) -49.70762 -41.11615 -40.94087 -39.28055 -37.96603 -34.95204 -32.90198 -32.53861 -32.26611 -31.13646 -30.82208 -30.54642 -30.35755 -27.78676 -25.28140 -24.11639 -23.93372 -23.08103 -21.38194 -20.57071 -19.64193 -19.40708 -18.38262 -17.75473 -17.38001 -16.64641 -16.21266 -15.51931 -15.43433 -15.22841 -15.16242 -14.91718 -14.74509 -14.56698 -14.46520 -14.21018 -14.07916 -13.60607 -13.51759 -13.43635 -13.02554 -12.50029 -12.39015 -11.87368 -11.73252 -11.41363 -11.30290 -11.00687 -10.87288 -10.68618 -10.54667 -10.17690 -10.00641 -9.81719 -9.31059 -9.06141 -8.90485 -8.35036 -8.32215 -8.10684 -7.66204 -5.83606 -2.34495 -0.25155 -0.06166 1.96074 2.31290 2.57175 3.13709 3.50541 3.57012 3.79784 3.85101 3.95076 4.37961 4.54649 4.57460 4.65012 4.84030 4.85572 4.90519 4.95005 5.05476 5.16486 5.16661 5.29833 5.34727 5.47037 5.57969 5.66387 5.76899 5.77927 6.01333 6.04960 6.09357 6.28879 6.82950 6.91273 7.14861 7.18681 7.29969 7.53622 7.59518 8.00687 8.08608 8.60620 11.36789 Molecular weight = 322.13amu Principal moments of inertia in cm(-1) A = 0.011749 B = 0.004166 C = 0.003483 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2382.601853 B = 6718.998272 C = 8037.044313 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.517 6.517 2 C 0.565 3.435 3 C -0.127 4.127 4 C -0.068 4.068 5 C 0.220 3.780 6 O -0.609 6.609 7 O -0.555 6.555 8 C -0.056 4.056 9 C -0.118 4.118 10 C 0.156 3.844 11 F -0.104 7.104 12 N -0.596 5.596 13 C 0.104 3.896 14 C 0.045 3.955 15 N -0.529 5.529 16 C 0.176 3.824 17 C 0.058 3.942 18 N -0.375 5.375 19 N -0.198 5.198 20 N -0.197 5.197 21 N -0.390 5.390 22 C 0.041 3.959 23 C 0.118 3.882 24 H 0.173 0.827 25 H 0.324 0.676 26 H 0.355 0.645 27 H 0.178 0.822 28 H 0.179 0.821 29 H 0.087 0.913 30 H 0.083 0.917 31 H 0.037 0.963 32 H 0.106 0.894 33 H 0.040 0.960 34 H 0.082 0.918 35 H 0.037 0.963 36 H 0.091 0.909 37 H 0.098 0.902 38 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.885 17.271 -0.735 22.812 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 -0.393 6.393 2 C 0.350 3.650 3 C -0.131 4.131 4 C -0.087 4.087 5 C 0.202 3.798 6 O -0.427 6.427 7 O -0.388 6.388 8 C -0.074 4.074 9 C -0.136 4.136 10 C 0.136 3.864 11 F -0.082 7.082 12 N -0.329 5.329 13 C -0.018 4.018 14 C -0.084 4.084 15 N -0.255 5.255 16 C 0.047 3.953 17 C -0.224 4.224 18 N -0.239 5.239 19 N -0.190 5.190 20 N -0.189 5.189 21 N -0.256 5.256 22 C -0.088 4.088 23 C -0.004 4.004 24 H 0.191 0.809 25 H 0.158 0.842 26 H 0.192 0.808 27 H 0.195 0.805 28 H 0.196 0.804 29 H 0.105 0.895 30 H 0.101 0.899 31 H 0.055 0.945 32 H 0.124 0.876 33 H 0.058 0.942 34 H 0.100 0.900 35 H 0.055 0.945 36 H 0.110 0.890 37 H 0.116 0.884 38 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges -14.364 17.418 -0.924 22.596 hybrid contribution -0.388 0.044 0.122 0.409 sum -14.752 17.462 -0.802 22.874 Atomic orbital electron populations 1.90857 1.12399 1.86421 1.49627 1.17642 0.86836 0.82653 0.77837 1.19981 0.98932 0.97243 0.96991 1.21690 0.91765 0.96256 0.98982 1.29318 0.79082 0.92711 0.78641 1.93950 1.60976 1.34998 1.52817 1.93416 1.60784 1.32693 1.51890 1.21298 0.95616 1.01224 0.89256 1.21104 0.95559 0.97161 0.99806 1.17855 0.88282 0.93232 0.87069 1.91655 1.61014 1.94372 1.61165 1.48201 1.08425 1.05725 1.70507 1.22268 0.78161 1.00233 1.01144 1.22523 1.02451 0.88352 0.95062 1.61835 1.04761 1.06628 1.52297 1.19725 0.89139 0.94213 0.92272 1.24916 0.96245 0.99427 1.01818 1.74621 1.02626 1.23708 1.22990 1.77976 1.06695 1.16961 1.17367 1.77944 1.20568 1.09159 1.11205 1.74585 0.96112 1.27908 1.26991 1.22462 0.89013 1.00114 0.97169 1.21876 0.97496 0.81221 0.99761 0.80948 0.84189 0.80789 0.80461 0.80367 0.89474 0.89859 0.94526 0.87622 0.94170 0.89973 0.94482 0.89028 0.88403 0.89798 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.52 -7.52 16.29 5.31 0.09 -7.44 16 2 C 0.56 6.62 6.90 -12.39 -0.09 6.54 16 3 C -0.13 -1.14 4.62 -104.95 -0.48 -1.63 16 4 C -0.07 -0.53 7.39 -38.86 -0.29 -0.82 16 5 C 0.22 1.87 9.79 -38.73 -0.38 1.50 16 6 O -0.61 -9.40 17.83 -57.73 -1.03 -10.43 16 7 O -0.56 -7.72 17.23 -57.73 -0.99 -8.72 16 8 C -0.06 -0.32 9.74 -39.19 -0.38 -0.70 16 9 C -0.12 -0.56 10.00 -39.62 -0.40 -0.95 16 10 C 0.16 1.23 7.28 -38.81 -0.28 0.95 16 11 F -0.10 -1.02 16.63 2.25 0.04 -0.98 16 12 N -0.60 -6.93 3.00 -173.34 -0.52 -7.45 16 13 C 0.10 1.26 5.69 -3.36 -0.02 1.24 16 14 C 0.04 0.72 5.49 -3.46 -0.02 0.70 16 15 N -0.53 -8.88 4.62 -235.47 -1.09 -9.97 16 16 C 0.18 3.48 5.59 -4.98 -0.03 3.45 16 17 C 0.06 1.53 6.97 -156.71 -1.09 0.43 16 18 N -0.37 -10.98 12.43 32.44 0.40 -10.58 16 19 N -0.20 -6.17 13.47 60.35 0.81 -5.36 16 20 N -0.20 -6.08 13.47 60.35 0.81 -5.26 16 21 N -0.39 -11.10 11.52 32.44 0.37 -10.73 16 22 C 0.04 0.53 5.62 -3.70 -0.02 0.51 16 23 C 0.12 1.35 6.61 -3.60 -0.02 1.33 16 24 H 0.17 1.15 6.15 -52.49 -0.32 0.83 16 25 H 0.32 3.69 7.10 45.56 0.32 4.01 16 26 H 0.36 4.28 9.20 45.56 0.42 4.70 16 27 H 0.18 0.80 7.76 -52.49 -0.41 0.39 16 28 H 0.18 0.27 8.06 -52.48 -0.42 -0.15 16 29 H 0.09 1.06 8.14 -51.93 -0.42 0.64 16 30 H 0.08 0.84 5.53 -51.93 -0.29 0.55 16 31 H 0.04 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.11 2.12 6.38 -51.93 -0.33 1.78 16 33 H 0.04 0.75 8.12 -51.93 -0.42 0.33 16 34 H 0.08 1.51 7.97 -51.93 -0.41 1.09 16 35 H 0.04 0.47 8.14 -51.93 -0.42 0.05 16 36 H 0.09 1.04 7.99 -51.93 -0.41 0.63 16 37 H 0.10 1.08 7.04 -51.93 -0.37 0.71 16 38 H 0.08 0.93 8.14 -51.93 -0.42 0.50 16 LS Contribution 332.05 15.07 5.00 5.00 Total: -1.00 -39.22 332.05 -3.94 -43.16 By element: Atomic # 1 Polarization: 20.55 SS G_CDS: -4.34 Total: 16.21 kcal Atomic # 6 Polarization: 16.04 SS G_CDS: -3.50 Total: 12.54 kcal Atomic # 7 Polarization: -50.14 SS G_CDS: 0.79 Total: -49.35 kcal Atomic # 8 Polarization: -24.65 SS G_CDS: -1.94 Total: -26.59 kcal Atomic # 9 Polarization: -1.02 SS G_CDS: 0.04 Total: -0.98 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -39.22 -3.94 -43.16 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. REAL300019950707.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 187.873 kcal (2) G-P(sol) polarization free energy of solvation -39.218 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 148.654 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.938 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.156 kcal (6) G-S(sol) free energy of system = (1) + (5) 144.716 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.52 seconds