Wall clock time and date at job start Mon Jan 13 2020 21:49:08 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 1.21921 * 1 3 3 O 1.21922 * 120.00219 * 2 1 4 4 C 1.50700 * 119.99845 * 179.97438 * 2 1 3 5 5 C 1.50699 * 110.91415 * 0.70318 * 4 2 1 6 6 O 1.21286 * 120.00191 * 236.03196 * 5 4 2 7 7 N 1.34778 * 120.00069 * 56.03002 * 5 4 2 8 8 C 1.39669 * 119.99976 * 185.28523 * 7 5 4 9 9 C 1.37842 * 119.65192 * 213.72633 * 8 7 5 10 10 C 1.40286 * 119.56960 * 180.02562 * 9 8 7 11 11 C 1.40776 * 120.97120 * 180.02562 * 10 9 8 12 12 C 1.35721 * 119.99409 * 179.97438 * 11 10 9 13 13 C 1.40473 * 120.84496 * 0.25602 * 12 11 10 14 Xx 1.57000 * 119.72168 * 179.72220 * 13 12 11 15 14 O 1.42003 * 119.99809 * 0.02562 * 14 13 12 16 15 O 1.41995 * 120.00093 * 179.97438 * 14 13 12 17 16 C 1.38438 * 120.55924 * 359.50023 * 13 12 11 18 17 C 1.40173 * 119.50231 * 0.47065 * 17 13 12 19 18 C 1.40752 * 120.99088 * 179.80683 * 18 17 13 20 19 C 1.35871 * 119.90736 * 179.97438 * 19 18 17 21 20 C 1.54635 * 111.07212 * 124.69213 * 4 2 1 22 21 C 1.51097 * 104.72610 * 142.68327 * 21 4 2 23 22 C 1.30529 * 111.10739 * 343.56327 * 22 21 4 24 23 C 1.51102 * 111.10119 * 0.02562 * 23 22 21 25 24 H 0.96995 * 119.99763 * 5.29108 * 7 5 4 26 25 H 1.08001 * 120.21322 * 0.05190 * 9 8 7 27 26 H 1.08000 * 120.00244 * 0.02562 * 11 10 9 28 27 H 1.07994 * 119.57773 * 179.97438 * 12 11 10 29 28 H 0.96694 * 114.00115 * 180.02562 * 15 14 13 30 29 H 0.96705 * 114.00155 * 180.02562 * 16 14 13 31 30 H 1.08004 * 120.24710 * 180.22951 * 17 13 12 32 31 H 1.07998 * 120.04988 * 359.95494 * 19 18 17 33 32 H 1.07994 * 119.55833 * 180.02562 * 20 19 18 34 33 H 1.09004 * 110.38518 * 261.49606 * 21 4 2 35 34 H 1.09005 * 110.38424 * 23.87018 * 21 4 2 36 35 H 1.08001 * 124.44608 * 163.58627 * 22 21 4 37 36 H 1.07997 * 124.45063 * 180.02562 * 23 22 21 38 37 H 1.09006 * 110.38771 * 257.62645 * 24 23 22 39 38 H 1.08992 * 110.38915 * 135.24788 * 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.0226 -2.4748 -0.0162 6 8 1.0865 -3.3205 0.8509 7 7 0.1018 -2.5811 -0.9946 8 6 -0.8494 -3.6029 -0.9504 9 6 -1.2982 -4.1681 -2.1248 10 6 -2.2540 -5.1939 -2.0784 11 6 -2.7325 -5.7922 -3.2594 12 6 -3.6570 -6.7835 -3.1914 13 6 -4.1524 -7.2225 -1.9524 14 8 -5.6924 -8.9537 -3.1109 15 8 -5.7308 -8.8155 -0.6556 16 6 -3.6984 -6.6579 -0.7728 17 6 -2.7433 -5.6330 -0.8208 18 6 -2.2630 -5.0341 0.3589 19 6 -1.3368 -4.0426 0.2867 20 6 2.9619 -1.3765 -1.1858 21 6 4.1747 -2.0878 -0.6324 22 6 4.1605 -2.0950 0.6728 23 6 2.9355 -1.3901 1.2074 24 1 0.0998 -1.9481 -1.7295 25 1 -0.9162 -3.8237 -3.0745 26 1 -2.3633 -5.4630 -4.2195 27 1 -4.0197 -7.2375 -4.1017 28 1 -6.3521 -9.6486 -2.9809 29 1 -6.3868 -9.5224 -0.7273 30 1 -4.0800 -7.0019 0.1772 31 1 -2.6303 -5.3619 1.3201 32 1 -0.9718 -3.5873 1.1954 33 1 2.5289 -1.9473 -2.0074 34 1 3.2289 -0.3734 -1.5184 35 1 4.9515 -2.5317 -1.2373 36 1 4.9240 -2.5455 1.2896 37 1 3.1947 -0.3906 1.5567 38 1 2.4851 -1.9699 2.0130 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850690.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 21:49:08 Heat of formation + Delta-G solvation = 15.508177 kcal Electronic energy + Delta-G solvation = -27014.352527 eV Core-core repulsion = 22829.625784 eV Total energy + Delta-G solvation = -4184.726743 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.118 amu Computer time = 3.86 seconds Orbital eigenvalues (eV) -41.17821 -40.21854 -38.14621 -36.71408 -36.12718 -34.37536 -33.00118 -32.55583 -31.94142 -31.38096 -30.44038 -29.59496 -28.31901 -27.66446 -23.94438 -23.63011 -22.55929 -21.90919 -20.56150 -18.65486 -18.51252 -17.95992 -17.18296 -16.71418 -16.10911 -15.76022 -15.41919 -15.09686 -14.73376 -14.52255 -14.40106 -14.13701 -14.03888 -13.78675 -13.53865 -13.18501 -13.03911 -12.90512 -12.60726 -12.36231 -12.21915 -12.04481 -11.86938 -11.74529 -11.41715 -10.75968 -10.73897 -10.42654 -10.16731 -10.02301 -10.00880 -9.58884 -8.90378 -8.76973 -8.47873 -8.07568 -7.95220 -7.88121 -7.46895 -5.26405 -1.95183 -0.16537 0.29581 1.44963 2.24433 2.65501 2.99594 3.26780 3.62154 3.84451 4.00632 4.19586 4.28009 4.57287 4.69429 4.70467 4.92308 5.06079 5.12859 5.17380 5.23977 5.35558 5.46760 5.54153 5.56033 5.70953 5.77102 5.78929 5.88296 5.96822 6.04782 6.12342 6.24605 6.27600 6.36485 6.39962 6.49528 6.70963 6.81028 6.90503 7.30962 7.52616 7.59774 7.70427 8.43369 10.13004 10.51056 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.026026 B = 0.003054 C = 0.003045 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1075.570481 B = 9165.867131 C = 9191.917483 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.514 3.486 3 O -0.673 6.673 4 C -0.159 4.159 5 C 0.565 3.435 6 O -0.533 6.533 7 N -0.657 5.657 8 C 0.213 3.787 9 C -0.161 4.161 10 C -0.024 4.024 11 C -0.058 4.058 12 C -0.114 4.114 13 C 0.315 3.685 14 O -0.688 6.688 15 O -0.688 6.688 16 C -0.075 4.075 17 C -0.044 4.044 18 C -0.078 4.078 19 C -0.091 4.091 20 C -0.070 4.070 21 C -0.182 4.182 22 C -0.151 4.151 23 C -0.070 4.070 24 H 0.419 0.581 25 H 0.143 0.857 26 H 0.169 0.831 27 H 0.170 0.830 28 H 0.328 0.672 29 H 0.329 0.671 30 H 0.175 0.825 31 H 0.144 0.856 32 H 0.152 0.848 33 H 0.059 0.941 34 H 0.094 0.906 35 H 0.121 0.879 36 H 0.121 0.879 37 H 0.089 0.911 38 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.303 -10.057 -5.681 11.554 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 -0.598 6.598 2 C 0.346 3.654 3 O -0.587 6.587 4 C -0.164 4.164 5 C 0.355 3.645 6 O -0.410 6.410 7 N -0.298 5.298 8 C 0.115 3.885 9 C -0.183 4.183 10 C -0.025 4.025 11 C -0.076 4.076 12 C -0.132 4.132 13 C 0.306 3.694 14 O -0.517 6.517 15 O -0.517 6.517 16 C -0.092 4.092 17 C -0.045 4.045 18 C -0.096 4.096 19 C -0.111 4.111 20 C -0.108 4.108 21 C -0.200 4.200 22 C -0.169 4.169 23 C -0.107 4.107 24 H 0.257 0.743 25 H 0.161 0.839 26 H 0.186 0.814 27 H 0.187 0.813 28 H 0.163 0.837 29 H 0.163 0.837 30 H 0.192 0.808 31 H 0.162 0.838 32 H 0.169 0.831 33 H 0.078 0.922 34 H 0.112 0.888 35 H 0.138 0.862 36 H 0.139 0.861 37 H 0.107 0.893 38 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 0.654 -9.072 -5.064 10.410 hybrid contribution -1.406 -1.752 -0.258 2.261 sum -0.752 -10.824 -5.322 12.085 Atomic orbital electron populations 1.90701 1.17057 1.89845 1.62187 1.17629 0.86018 0.84780 0.76936 1.90684 1.73796 1.32442 1.61768 1.23295 0.96391 0.98549 0.98209 1.20510 0.79543 0.85282 0.79144 1.90583 1.71768 1.41594 1.37029 1.43603 1.29126 1.29096 1.28001 1.18025 0.88451 0.88328 0.93685 1.20797 1.01353 0.98060 0.98089 1.18021 0.96287 0.96080 0.92087 1.20959 0.94270 0.93134 0.99198 1.21018 0.97116 0.97349 0.97704 1.28214 0.76474 0.71506 0.93235 1.93512 1.63631 1.58785 1.35789 1.93510 1.63819 1.58471 1.35889 1.21731 0.94611 0.93325 0.99573 1.17582 0.96821 0.95625 0.94493 1.20873 0.96325 0.95579 0.96860 1.21205 0.94650 0.96642 0.98566 1.21187 0.92507 1.01268 0.95799 1.23202 0.99350 1.01099 0.96310 1.23292 0.98662 0.98748 0.96223 1.21139 0.91958 1.00867 0.96783 0.74262 0.83883 0.81355 0.81295 0.83749 0.83668 0.80756 0.83796 0.83057 0.92222 0.88767 0.86160 0.86141 0.89260 0.90360 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.68 -20.63 16.33 -20.23 -0.33 -20.96 16 2 C 0.51 14.44 6.75 36.01 0.24 14.68 16 3 O -0.67 -21.08 17.04 -20.23 -0.34 -21.42 16 4 C -0.16 -3.49 0.76 -155.10 -0.12 -3.61 16 5 C 0.56 11.52 5.80 -10.99 -0.06 11.46 16 6 O -0.53 -11.26 13.20 5.55 0.07 -11.18 16 7 N -0.66 -11.32 4.55 -9.88 -0.05 -11.37 16 8 C 0.21 3.11 6.26 -83.75 -0.52 2.59 16 9 C -0.16 -1.75 9.69 -38.96 -0.38 -2.13 16 10 C -0.02 -0.24 5.75 -106.77 -0.61 -0.85 16 11 C -0.06 -0.43 9.73 -39.52 -0.38 -0.81 16 12 C -0.11 -1.05 9.65 -39.64 -0.38 -1.43 16 13 C 0.31 3.85 9.78 -38.67 -0.38 3.48 16 14 O -0.69 -12.28 17.20 -57.73 -0.99 -13.28 16 15 O -0.69 -12.49 17.19 -57.73 -0.99 -13.48 16 16 C -0.07 -0.80 9.49 -38.78 -0.37 -1.17 16 17 C -0.04 -0.47 5.74 -106.82 -0.61 -1.09 16 18 C -0.08 -0.88 9.74 -39.48 -0.38 -1.27 16 19 C -0.09 -1.32 8.55 -39.75 -0.34 -1.66 16 20 C -0.07 -1.30 5.89 -26.83 -0.16 -1.46 16 21 C -0.18 -2.96 10.77 -35.70 -0.38 -3.34 16 22 C -0.15 -2.57 10.78 -35.70 -0.38 -2.96 16 23 C -0.07 -1.44 5.69 -26.83 -0.15 -1.59 16 24 H 0.42 6.86 8.51 -40.82 -0.35 6.51 16 25 H 0.14 1.16 8.06 -52.49 -0.42 0.74 16 26 H 0.17 0.67 8.06 -52.49 -0.42 0.24 16 27 H 0.17 1.45 7.73 -52.49 -0.41 1.04 16 28 H 0.33 4.94 8.90 45.56 0.41 5.34 16 29 H 0.33 5.01 8.90 45.56 0.41 5.42 16 30 H 0.18 1.79 7.73 -52.48 -0.41 1.38 16 31 H 0.14 1.26 8.06 -52.49 -0.42 0.84 16 32 H 0.15 2.53 6.39 -52.49 -0.34 2.19 16 33 H 0.06 0.94 7.85 -51.93 -0.41 0.54 16 34 H 0.09 1.88 7.53 -51.93 -0.39 1.49 16 35 H 0.12 1.58 8.06 -52.49 -0.42 1.16 16 36 H 0.12 1.70 8.06 -52.49 -0.42 1.28 16 37 H 0.09 1.96 7.57 -51.93 -0.39 1.56 16 38 H 0.08 1.60 7.01 -51.93 -0.36 1.24 16 LS Contribution 334.72 15.07 5.04 5.04 Total: -1.00 -39.53 334.72 -7.32 -46.86 By element: Atomic # 1 Polarization: 35.33 SS G_CDS: -4.35 Total: 30.98 kcal Atomic # 6 Polarization: 14.20 SS G_CDS: -5.38 Total: 8.82 kcal Atomic # 7 Polarization: -11.32 SS G_CDS: -0.05 Total: -11.37 kcal Atomic # 8 Polarization: -77.74 SS G_CDS: -2.59 Total: -80.33 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -39.53 -7.32 -46.86 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. REAL300009850690.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 62.365 kcal (2) G-P(sol) polarization free energy of solvation -39.532 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.833 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.324 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.857 kcal (6) G-S(sol) free energy of system = (1) + (5) 15.508 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.86 seconds