Wall clock time and date at job start Mon Jan 13 2020 21:05:53 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.52994 * 109.47363 * 180.02562 * 5 4 2 7 7 C 1.53003 * 109.46837 * 180.02562 * 6 5 4 8 8 C 1.53003 * 109.47020 * 180.02562 * 7 6 5 9 9 N 1.46499 * 109.47354 * 179.97438 * 8 7 6 10 10 S 1.65601 * 120.00018 * 164.99746 * 9 8 7 11 11 O 1.42098 * 106.39873 * 178.54236 * 10 9 8 12 12 O 1.42097 * 106.40168 * 311.46663 * 10 9 8 13 13 C 1.76202 * 107.21668 * 65.00360 * 10 9 8 14 14 C 1.38204 * 120.00192 * 270.27264 * 13 10 9 15 15 C 1.38253 * 120.00251 * 180.02562 * 14 13 10 16 16 C 1.38213 * 119.99926 * 359.97438 * 15 14 13 17 17 C 1.38256 * 120.00300 * 359.97438 * 16 15 14 18 Xx 1.80994 * 120.00327 * 179.97438 * 17 16 15 19 18 F 9.20976 * 140.98958 * 93.62442 * 7 1 2 20 19 F 1.60993 * 90.00125 * 315.00362 * 18 17 16 21 20 F 1.60999 * 89.99706 * 135.00157 * 18 17 16 22 21 F 1.61006 * 90.00011 * 45.00265 * 18 17 16 23 22 F 1.60995 * 90.00109 * 225.00000 * 18 17 16 24 23 C 1.38217 * 119.99375 * 359.81736 * 17 16 15 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 28 27 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 29 28 H 1.08998 * 109.46965 * 299.99911 * 6 5 4 30 29 H 1.08994 * 109.47339 * 60.00450 * 6 5 4 31 30 H 1.08998 * 109.46943 * 299.99523 * 7 6 5 32 31 H 1.08994 * 109.47547 * 60.00230 * 7 6 5 33 32 H 1.08996 * 109.47187 * 300.00266 * 8 7 6 34 33 H 1.09008 * 109.46785 * 59.99615 * 8 7 6 35 34 H 0.97004 * 119.99620 * 345.00243 * 9 8 7 36 35 H 1.08002 * 120.00230 * 359.97438 * 14 13 10 37 36 H 1.08008 * 120.00189 * 179.97438 * 15 14 13 38 37 H 1.08008 * 119.99902 * 179.97438 * 16 15 14 39 38 H 1.07998 * 119.99699 * 179.97438 * 24 17 16 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 6 0.9787 -2.4680 0.0123 6 6 1.7437 -3.7929 0.0191 7 6 0.7495 -4.9559 0.0246 8 6 1.5145 -6.2809 0.0321 9 7 0.5626 -7.3944 0.0380 10 16 1.0777 -8.9259 -0.3247 11 8 -0.0579 -9.7710 -0.2004 12 8 1.8411 -8.8203 -1.5185 13 6 2.2009 -9.4122 0.9428 14 6 3.5501 -9.1427 0.8113 15 6 4.4315 -9.5247 1.8056 16 6 3.9634 -10.1758 2.9313 17 6 2.6136 -10.4445 3.0634 18 9 1.4572 -12.0577 5.8455 19 9 3.2104 -12.3545 4.4286 20 9 0.7910 -10.2409 4.6459 21 9 2.9126 -10.3494 5.4655 22 9 1.0888 -12.2459 3.6092 23 6 1.7319 -10.0587 2.0714 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.3523 -2.4058 0.9022 27 1 0.3517 -2.4146 -0.8779 28 1 2.3703 -3.8552 -0.8706 29 1 2.3704 -3.8460 0.9094 30 1 0.1226 -4.8937 0.9141 31 1 0.1232 -4.9027 -0.8658 32 1 2.1418 -6.3433 -0.8571 33 1 2.1407 -6.3338 0.9229 34 1 -0.3694 -7.2346 0.2542 35 1 3.9160 -8.6343 -0.0685 36 1 5.4859 -9.3144 1.7026 37 1 4.6520 -10.4746 3.7079 38 1 0.6776 -10.2690 2.1743 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300007634199.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 21:05:53 Heat of formation + Delta-G solvation = 182.270359 kcal Electronic energy + Delta-G solvation = -32616.819984 eV Core-core repulsion = 26788.977399 eV Total energy + Delta-G solvation = -5827.842585 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 44.45 seconds Orbital eigenvalues (eV) -43.40923 -43.27546 -43.17487 -43.09625 -42.88650 -40.90693 -38.09904 -37.40059 -36.75061 -36.65544 -34.13851 -33.07136 -32.40809 -32.12828 -30.17042 -25.86110 -24.89234 -23.95506 -22.34452 -20.91140 -20.14909 -19.00061 -18.20624 -17.48259 -17.37338 -17.31707 -16.50899 -15.85383 -15.66747 -15.21870 -15.05675 -14.58154 -14.42947 -14.20264 -14.00546 -13.80308 -13.77808 -13.56528 -13.55462 -13.49117 -13.36821 -13.17698 -13.11575 -13.07424 -12.95816 -12.90754 -12.86065 -12.78376 -12.73438 -12.61185 -12.33946 -12.15606 -11.77372 -11.74574 -11.43729 -11.14817 -10.92491 -10.82616 -10.77417 -10.69547 -10.40814 -10.32078 -10.13007 -9.85852 -7.58057 -7.47398 -6.98492 -4.34559 -3.83675 -3.00467 -0.98667 -0.59846 -0.48823 1.64759 2.18501 2.76948 2.86761 2.96861 3.41437 3.43186 3.52241 3.89970 4.19583 4.31779 4.39891 4.54888 4.59733 4.70861 4.83663 4.88362 5.06718 5.33322 5.49449 5.54588 5.70073 5.96584 6.01565 6.17615 6.31149 6.49418 6.49824 6.62663 7.04529 7.15047 7.18873 10.62082 10.99528 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012038 B = 0.002288 C = 0.002127 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2325.501382 B =12236.428868 C =13160.953856 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.487 3.513 3 O -0.709 6.709 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.120 4.120 7 C -0.127 4.127 8 C 0.107 3.893 9 N -1.106 6.106 10 S 2.697 3.303 11 O -0.936 6.936 12 O -0.929 6.929 13 C -0.634 4.634 14 C -0.006 4.006 15 C -0.078 4.078 16 C -0.058 4.058 17 C 0.356 3.644 18 F -0.120 7.120 19 F -0.176 7.176 20 F -0.163 7.163 21 F -0.173 7.173 22 F -0.162 7.162 23 C -0.013 4.013 24 H 0.055 0.945 25 H 0.055 0.945 26 H 0.059 0.941 27 H 0.060 0.940 28 H 0.061 0.939 29 H 0.059 0.941 30 H 0.072 0.928 31 H 0.075 0.925 32 H 0.086 0.914 33 H 0.067 0.933 34 H 0.427 0.573 35 H 0.184 0.816 36 H 0.189 0.811 37 H 0.192 0.808 38 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.676 -30.141 0.793 31.666 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 -0.616 6.616 2 C 0.323 3.677 3 O -0.626 6.626 4 C -0.224 4.224 5 C -0.132 4.132 6 C -0.158 4.158 7 C -0.166 4.166 8 C -0.018 4.018 9 N -0.870 5.870 10 S 2.779 3.221 11 O -0.926 6.926 12 O -0.919 6.919 13 C -0.713 4.713 14 C -0.025 4.025 15 C -0.096 4.096 16 C -0.076 4.076 17 C 0.349 3.651 18 F -0.120 7.120 19 F -0.175 7.175 20 F -0.161 7.161 21 F -0.171 7.171 22 F -0.160 7.160 23 C -0.031 4.031 24 H 0.074 0.926 25 H 0.073 0.927 26 H 0.078 0.922 27 H 0.079 0.921 28 H 0.080 0.920 29 H 0.078 0.922 30 H 0.091 0.909 31 H 0.094 0.906 32 H 0.104 0.896 33 H 0.085 0.915 34 H 0.264 0.736 35 H 0.202 0.798 36 H 0.206 0.794 37 H 0.210 0.790 38 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges 9.468 -30.335 0.058 31.778 hybrid contribution -0.182 -0.932 2.146 2.347 sum 9.286 -31.267 2.204 32.691 Atomic orbital electron populations 1.90595 1.18107 1.90723 1.62193 1.18350 0.86451 0.86591 0.76313 1.90613 1.74208 1.34962 1.62813 1.22574 0.99459 0.99927 1.00432 1.21215 0.97844 0.91559 1.02567 1.21668 0.97813 0.94602 1.01736 1.21823 0.99105 0.92011 1.03651 1.21621 0.91395 0.86495 1.02272 1.55493 1.19992 1.23447 1.88048 1.02435 0.73423 0.72804 0.73471 1.93678 1.47843 1.65058 1.86038 1.93673 1.72626 1.86010 1.39545 1.32137 1.13005 1.12786 1.13417 1.21724 0.90497 0.91138 0.99109 1.21729 1.02660 0.96401 0.88803 1.22278 0.91599 0.94100 0.99610 1.26656 0.88122 0.93773 0.56583 2.00000 1.97639 1.40047 1.74336 1.99920 1.81536 1.57808 1.78215 1.99923 1.88700 1.31404 1.96099 1.99922 1.96061 1.35899 1.85200 1.99921 1.97840 1.59693 1.58532 1.21452 1.04822 0.90941 0.85932 0.92589 0.92660 0.92193 0.92106 0.92011 0.92208 0.90883 0.90614 0.89585 0.91464 0.73628 0.79835 0.79362 0.79050 0.78572 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 892. 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 -0.70 -24.76 16.88 -20.23 -0.34 -25.11 16 2 C 0.49 16.06 8.05 36.00 0.29 16.35 16 3 O -0.71 -26.00 18.00 -20.23 -0.36 -26.36 16 4 C -0.18 -4.44 5.78 -27.88 -0.16 -4.60 16 5 C -0.09 -1.82 4.50 -26.73 -0.12 -1.94 16 6 C -0.12 -1.48 5.21 -26.73 -0.14 -1.62 16 7 C -0.13 -1.14 5.36 -26.73 -0.14 -1.28 16 8 C 0.11 0.59 6.22 -4.04 -0.03 0.56 16 9 N -1.11 -5.25 6.00 -10.61 -0.06 -5.32 16 10 S 2.70 14.43 5.74 -107.50 -0.62 13.81 16 11 O -0.94 -7.86 17.28 -57.17 -0.99 -8.84 16 12 O -0.93 -6.87 16.76 -57.17 -0.96 -7.82 16 13 C -0.63 -2.17 5.95 -39.59 -0.24 -2.40 16 14 C -0.01 0.00 9.52 -39.59 -0.38 -0.38 16 15 C -0.08 0.04 10.05 -39.58 -0.40 -0.36 16 16 C -0.06 -0.15 8.62 -39.58 -0.34 -0.49 16 17 C 0.36 2.33 4.82 -39.58 -0.19 2.14 16 18 F -0.12 -2.02 16.64 2.25 0.04 -1.98 16 19 F -0.18 -2.23 15.30 2.25 0.03 -2.19 16 20 F -0.16 -2.22 15.31 2.25 0.03 -2.18 16 21 F -0.17 -2.22 15.31 2.25 0.03 -2.19 16 22 F -0.16 -2.19 15.31 2.25 0.03 -2.16 16 23 C -0.01 -0.07 8.10 -39.58 -0.32 -0.39 16 24 H 0.06 1.25 8.14 -51.93 -0.42 0.83 16 25 H 0.05 1.24 8.14 -51.93 -0.42 0.81 16 26 H 0.06 1.22 8.10 -51.93 -0.42 0.80 16 27 H 0.06 1.24 8.10 -51.92 -0.42 0.82 16 28 H 0.06 0.71 8.14 -51.93 -0.42 0.28 16 29 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 30 H 0.07 0.65 8.14 -51.93 -0.42 0.22 16 31 H 0.08 0.71 8.14 -51.93 -0.42 0.28 16 32 H 0.09 0.41 7.75 -51.93 -0.40 0.01 16 33 H 0.07 0.23 8.14 -51.92 -0.42 -0.20 16 34 H 0.43 1.63 8.65 -34.48 -0.30 1.34 16 35 H 0.18 -0.28 7.62 -52.49 -0.40 -0.68 16 36 H 0.19 -0.80 8.06 -52.48 -0.42 -1.23 16 37 H 0.19 0.26 7.40 -52.48 -0.39 -0.12 16 38 H 0.20 1.08 6.96 -52.49 -0.37 0.72 16 LS Contribution 360.34 15.07 5.43 5.43 Total: -1.00 -49.22 360.34 -5.97 -55.18 By element: Atomic # 1 Polarization: 10.22 SS G_CDS: -6.08 Total: 4.14 kcal Atomic # 6 Polarization: 7.75 SS G_CDS: -2.16 Total: 5.59 kcal Atomic # 7 Polarization: -5.25 SS G_CDS: -0.06 Total: -5.32 kcal Atomic # 8 Polarization: -65.48 SS G_CDS: -2.65 Total: -68.13 kcal Atomic # 9 Polarization: -10.88 SS G_CDS: 0.18 Total: -10.70 kcal Atomic # 16 Polarization: 14.43 SS G_CDS: -0.62 Total: 13.81 kcal Total LS contribution 5.43 Total: 5.43 kcal Total: -49.22 -5.97 -55.18 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. REAL300007634199.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 237.454 kcal (2) G-P(sol) polarization free energy of solvation -49.217 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.237 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.966 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.184 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.270 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 44.45 seconds