Wall clock time and date at job start Mon Jan 13 2020 23:00:13 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 O 1.42897 * 110.64301 * 183.14430 * 4 2 1 6 6 C 1.55166 * 110.71914 * 306.47527 * 4 2 1 7 7 C 1.54908 * 101.58101 * 153.86512 * 6 4 2 8 8 N 1.47427 * 104.83382 * 322.98856 * 7 6 4 9 9 S 1.65592 * 125.64833 * 204.16618 * 8 7 6 10 10 O 1.42103 * 106.40204 * 203.52021 * 9 8 7 11 11 O 1.42098 * 106.40431 * 336.43389 * 9 8 7 12 12 C 1.76195 * 107.22050 * 89.97990 * 9 8 7 13 13 C 1.38212 * 119.99823 * 270.26981 * 12 9 8 14 14 C 1.38257 * 120.00110 * 179.97438 * 13 12 9 15 15 C 1.38211 * 120.00075 * 359.97438 * 14 13 12 16 16 C 1.38265 * 119.99724 * 359.97346 * 15 14 13 17 Xx 1.81003 * 119.99697 * 179.97438 * 16 15 14 18 17 F 8.21955 * 43.70478 * 239.72874 * 2 1 3 19 18 F 1.60998 * 89.99920 * 315.00098 * 17 16 15 20 19 F 1.61004 * 89.99643 * 135.00057 * 17 16 15 21 20 F 1.60994 * 90.00071 * 45.00216 * 17 16 15 22 21 F 1.61000 * 89.99727 * 225.00023 * 17 16 15 23 22 C 1.38210 * 119.99902 * 359.81796 * 16 15 14 24 23 C 1.47020 * 108.69972 * 24.13281 * 8 7 6 25 24 H 0.96695 * 114.00529 * 59.29378 * 5 4 2 26 25 H 1.08993 * 111.00460 * 271.94120 * 6 4 2 27 26 H 1.09002 * 111.00165 * 35.78801 * 6 4 2 28 27 H 1.08998 * 110.36724 * 81.83342 * 7 6 4 29 28 H 1.09004 * 110.36016 * 204.15436 * 7 6 4 30 29 H 1.08001 * 119.99844 * 359.97438 * 13 12 9 31 30 H 1.07998 * 119.99830 * 179.97438 * 14 13 12 32 31 H 1.07999 * 120.00673 * 179.97438 * 15 14 13 33 32 H 1.08003 * 120.00011 * 179.97438 * 23 16 15 34 33 H 1.09000 * 109.88202 * 239.51847 * 24 8 7 35 34 H 1.09005 * 109.88412 * 118.35596 * 24 8 7 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 8 3.3810 -1.0732 0.0784 6 6 1.5002 -2.2063 1.1774 7 6 1.8254 -3.6196 0.6330 8 7 1.5255 -3.5470 -0.8086 9 16 1.1436 -4.8319 -1.7809 10 8 1.4723 -4.4429 -3.1075 11 8 1.6855 -5.9855 -1.1526 12 6 -0.6080 -5.0174 -1.7363 13 6 -1.1932 -5.8244 -0.7790 14 6 -2.5677 -5.9696 -0.7436 15 6 -3.3566 -5.3072 -1.6651 16 6 -2.7711 -4.4989 -2.6221 17 9 -4.7228 -2.8629 -4.9049 18 9 -4.6590 -4.9761 -4.0630 19 9 -2.9491 -2.2879 -3.5956 20 9 -4.8125 -3.1951 -2.6528 21 9 -2.7956 -4.0689 -5.0059 22 6 -1.3974 -4.3505 -2.6547 23 6 1.6208 -2.1447 -1.2399 24 1 3.6590 -0.5817 0.8633 25 1 2.0669 -1.9971 2.0846 26 1 0.4304 -2.0913 1.3518 27 1 2.8782 -3.8537 0.7902 28 1 1.1938 -4.3662 1.1147 29 1 -0.5769 -6.3417 -0.0587 30 1 -3.0250 -6.6006 0.0041 31 1 -4.4302 -5.4208 -1.6378 32 1 -0.9400 -3.7195 -3.4024 33 1 0.6655 -1.8172 -1.6498 34 1 2.4041 -2.0402 -1.9907 RHF calculation, no. of doubly occupied orbitals= 66 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007974550.mol2 35 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 23:00:13 Heat of formation + Delta-G solvation = 169.463902 kcal Electronic energy + Delta-G solvation = -34704.669730 eV Core-core repulsion = 28740.438721 eV Total energy + Delta-G solvation = -5964.231009 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 40.40 seconds Orbital eigenvalues (eV) -43.06668 -42.88072 -42.81405 -42.68625 -42.46774 -40.51799 -39.15123 -37.65301 -36.51717 -36.24286 -34.74377 -32.68616 -32.44007 -32.03402 -29.92549 -28.46417 -24.51348 -23.59260 -22.78487 -21.63963 -19.46272 -18.60386 -18.55051 -17.72716 -17.01655 -16.90694 -16.08760 -15.50162 -15.33902 -15.07225 -14.75798 -14.40719 -14.22381 -13.83623 -13.73396 -13.43416 -13.39689 -13.23413 -13.19902 -13.17780 -13.09360 -12.99416 -12.95857 -12.78471 -12.57861 -12.52749 -12.49761 -12.40303 -12.34196 -12.28319 -12.22905 -12.00101 -11.76445 -11.43750 -11.09486 -11.03480 -10.90826 -10.75503 -10.54379 -10.44503 -10.02612 -9.72624 -9.08640 -7.90394 -7.77116 -7.16102 -3.95518 -3.45764 -2.62347 -0.60415 -0.21246 -0.08753 2.02484 2.60338 3.15687 3.29141 3.32923 3.78530 3.79509 3.88913 4.16656 4.54072 4.56441 4.66800 4.77068 4.90997 4.94828 5.03881 5.22767 5.26999 5.56325 5.61523 5.69751 5.95115 6.06550 6.20748 6.26295 6.40723 6.44565 6.60532 8.35493 10.24908 10.62315 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.011126 B = 0.004442 C = 0.003727 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2515.935959 B = 6302.000033 C = 7511.511716 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.483 3.517 3 O -0.677 6.677 4 C 0.056 3.944 5 O -0.549 6.549 6 C -0.144 4.144 7 C 0.126 3.874 8 N -0.997 5.997 9 S 2.707 3.293 10 O -0.929 6.929 11 O -0.934 6.934 12 C -0.632 4.632 13 C -0.006 4.006 14 C -0.082 4.082 15 C -0.059 4.059 16 C 0.359 3.641 17 F -0.131 7.131 18 F -0.191 7.191 19 F -0.131 7.131 20 F -0.174 7.174 21 F -0.168 7.168 22 C -0.011 4.011 23 C 0.143 3.857 24 H 0.377 0.623 25 H 0.081 0.919 26 H 0.092 0.908 27 H 0.078 0.922 28 H 0.072 0.928 29 H 0.181 0.819 30 H 0.187 0.813 31 H 0.191 0.809 32 H 0.197 0.803 33 H 0.087 0.913 34 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.190 -20.110 4.267 20.803 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 -0.599 6.599 2 C 0.316 3.684 3 O -0.592 6.592 4 C 0.011 3.989 5 O -0.355 6.355 6 C -0.184 4.184 7 C 0.002 3.998 8 N -0.838 5.838 9 S 2.791 3.209 10 O -0.919 6.919 11 O -0.924 6.924 12 C -0.711 4.711 13 C -0.025 4.025 14 C -0.100 4.100 15 C -0.077 4.077 16 C 0.352 3.648 17 F -0.131 7.131 18 F -0.189 7.189 19 F -0.130 7.130 20 F -0.172 7.172 21 F -0.166 7.166 22 C -0.029 4.029 23 C 0.020 3.980 24 H 0.224 0.776 25 H 0.099 0.901 26 H 0.110 0.890 27 H 0.097 0.903 28 H 0.090 0.910 29 H 0.198 0.802 30 H 0.204 0.796 31 H 0.208 0.792 32 H 0.214 0.786 33 H 0.105 0.895 34 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges -2.897 -20.678 3.178 21.120 hybrid contribution -1.566 0.907 -0.250 1.827 sum -4.463 -19.771 2.927 20.479 Atomic orbital electron populations 1.90681 1.17292 1.89791 1.62185 1.18471 0.86480 0.86117 0.77290 1.90686 1.73871 1.33325 1.61295 1.23712 0.83226 0.99104 0.92895 1.86285 1.21610 1.78259 1.49326 1.23319 1.03481 0.93207 0.98358 1.22096 1.01072 0.98666 0.78002 1.58575 1.81971 1.21640 1.21656 1.02114 0.72678 0.72649 0.73481 1.93654 1.80969 1.82621 1.34687 1.93624 1.74710 1.46974 1.77118 1.32338 1.28265 1.07816 1.02678 1.21616 0.95977 0.90964 0.93912 1.21649 0.92096 0.99188 0.97068 1.22206 1.06244 0.90789 0.88447 1.26658 0.74507 0.90042 0.73642 2.00000 1.99490 1.44458 1.69110 1.99918 1.97340 1.29497 1.92170 1.99927 1.93227 1.49759 1.70052 1.99922 1.94624 1.78762 1.43939 1.99921 1.86598 1.58822 1.71296 1.21492 0.87672 0.96072 0.97704 1.21698 1.02483 0.76694 0.97170 0.77577 0.90054 0.88982 0.90348 0.90979 0.80180 0.79612 0.79162 0.78597 0.89528 0.89839 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 919. 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 -21.87 17.11 -20.23 -0.35 -22.22 16 2 C 0.48 14.25 6.89 36.00 0.25 14.50 16 3 O -0.68 -22.48 17.38 -26.45 -0.46 -22.94 16 4 C 0.06 1.22 1.19 -89.94 -0.11 1.11 16 5 O -0.55 -11.44 12.73 -54.39 -0.69 -12.13 16 6 C -0.14 -2.39 6.23 -24.58 -0.15 -2.55 16 7 C 0.13 1.61 6.98 -2.53 -0.02 1.60 16 8 N -1.00 -14.43 3.70 -111.42 -0.41 -14.84 16 9 S 2.71 33.12 5.93 -107.50 -0.64 32.48 16 10 O -0.93 -14.13 16.86 -57.17 -0.96 -15.09 16 11 O -0.93 -11.40 16.87 -57.17 -0.96 -12.37 16 12 C -0.63 -6.02 5.97 -39.58 -0.24 -6.26 16 13 C -0.01 -0.03 9.52 -39.58 -0.38 -0.41 16 14 C -0.08 -0.31 10.05 -39.58 -0.40 -0.70 16 15 C -0.06 -0.42 8.62 -39.58 -0.34 -0.76 16 16 C 0.36 4.28 4.82 -39.58 -0.19 4.09 16 17 F -0.13 -2.78 16.66 2.25 0.04 -2.74 16 18 F -0.19 -3.18 15.31 2.25 0.03 -3.15 16 19 F -0.13 -2.62 15.31 2.25 0.03 -2.58 16 20 F -0.17 -3.09 15.32 2.25 0.03 -3.06 16 21 F -0.17 -3.07 15.31 2.25 0.03 -3.03 16 22 C -0.01 -0.13 8.10 -39.59 -0.32 -0.45 16 23 C 0.14 2.75 6.32 -3.07 -0.02 2.74 16 24 H 0.38 6.90 8.97 45.56 0.41 7.31 16 25 H 0.08 1.18 8.14 -51.93 -0.42 0.76 16 26 H 0.09 1.62 7.65 -51.93 -0.40 1.23 16 27 H 0.08 0.95 8.14 -51.93 -0.42 0.52 16 28 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 29 H 0.18 0.47 7.62 -52.49 -0.40 0.07 16 30 H 0.19 -0.16 8.06 -52.49 -0.42 -0.58 16 31 H 0.19 1.03 7.40 -52.49 -0.39 0.64 16 32 H 0.20 2.44 6.96 -52.48 -0.37 2.08 16 33 H 0.09 1.73 7.56 -51.93 -0.39 1.34 16 34 H 0.08 1.60 8.07 -51.93 -0.42 1.18 16 LS Contribution 329.90 15.07 4.97 4.97 Total: -1.00 -44.15 329.90 -4.89 -49.04 By element: Atomic # 1 Polarization: 18.40 SS G_CDS: -3.65 Total: 14.76 kcal Atomic # 6 Polarization: 14.81 SS G_CDS: -1.91 Total: 12.90 kcal Atomic # 7 Polarization: -14.43 SS G_CDS: -0.41 Total: -14.84 kcal Atomic # 8 Polarization: -81.32 SS G_CDS: -3.43 Total: -84.75 kcal Atomic # 9 Polarization: -14.73 SS G_CDS: 0.18 Total: -14.56 kcal Atomic # 16 Polarization: 33.12 SS G_CDS: -0.64 Total: 32.48 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -44.15 -4.89 -49.04 kcal The number of atoms in the molecule is 34 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. REAL300007974550.mol2 35 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 218.501 kcal (2) G-P(sol) polarization free energy of solvation -44.149 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 174.352 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.888 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.037 kcal (6) G-S(sol) free energy of system = (1) + (5) 169.464 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.40 seconds