Wall clock time and date at job start Thu Jan 16 2020 21:21:13 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 1.21925 * 1 3 3 O 1.21917 * 120.00504 * 2 1 4 4 C 1.50707 * 119.99565 * 179.72895 * 2 1 3 5 5 C 1.52997 * 109.47237 * 359.97438 * 4 2 1 6 6 H 1.08998 * 109.47157 * 305.00228 * 5 4 2 7 7 N 1.46494 * 109.47146 * 65.00336 * 5 4 2 8 8 S 1.65600 * 120.00094 * 222.22772 * 7 5 4 9 9 O 1.42100 * 106.40344 * 179.48605 * 8 7 5 10 10 O 1.42100 * 106.40412 * 312.40692 * 8 7 5 11 11 C 1.76200 * 107.21936 * 65.94707 * 8 7 5 12 12 C 1.38240 * 119.99946 * 270.27571 * 11 8 7 13 13 C 1.38226 * 120.00096 * 180.02562 * 12 11 8 14 14 C 1.38241 * 120.00180 * 359.97387 * 13 12 11 15 Xx 1.80996 * 120.00178 * 179.97438 * 14 13 12 16 15 F 7.36793 * 35.02190 * 38.26851 * 2 1 3 17 16 F 1.60991 * 90.00340 * 134.99703 * 15 14 13 18 17 F 1.61007 * 89.99847 * 314.99811 * 15 14 13 19 18 F 1.60999 * 90.00038 * 224.99842 * 15 14 13 20 19 F 1.61001 * 90.00362 * 44.99548 * 15 14 13 21 20 C 1.38231 * 119.99683 * 359.95759 * 14 13 12 22 21 C 1.38232 * 120.00095 * 89.99757 * 11 8 7 23 22 C 1.52996 * 109.47029 * 185.00577 * 5 4 2 24 23 C 1.53001 * 117.50443 * 105.11520 * 23 5 4 25 24 C 1.52999 * 60.00069 * 107.48877 * 24 23 5 26 25 H 1.09002 * 109.47317 * 120.00152 * 4 2 1 27 26 H 1.09010 * 109.46785 * 239.99987 * 4 2 1 28 27 H 0.96995 * 120.00318 * 42.22590 * 7 5 4 29 28 H 1.08003 * 119.99505 * 359.97317 * 12 11 8 30 29 H 1.08005 * 120.00262 * 179.97438 * 13 12 11 31 30 H 1.08005 * 119.99626 * 180.02562 * 21 14 13 32 31 H 1.08002 * 120.00234 * 0.20966 * 22 11 8 33 32 H 1.09001 * 115.55213 * 319.40202 * 23 5 4 34 33 H 1.08997 * 117.50389 * 214.97935 * 24 23 5 35 34 H 1.09001 * 117.49530 * 359.97438 * 24 23 5 36 35 H 1.09002 * 117.49612 * 252.51231 * 25 24 23 37 36 H 1.08998 * 117.50095 * 107.49481 * 25 24 23 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 6 0.9784 -2.4680 0.0123 6 1 0.2946 -2.3569 0.8538 7 7 0.2170 -2.4661 -1.2392 8 16 -1.4140 -2.7518 -1.2166 9 8 -1.8543 -2.6712 -2.5652 10 8 -1.6090 -3.9003 -0.4027 11 6 -2.1677 -1.4054 -0.3659 12 6 -2.3407 -1.4635 1.0044 13 6 -2.9324 -0.4075 1.6718 14 6 -3.3508 0.7070 0.9690 15 9 -4.8146 3.3198 2.6188 16 9 -3.2204 3.1256 1.0074 17 9 -5.0322 1.0533 2.6781 18 9 -5.2645 2.1688 0.7068 19 9 -2.9881 2.0101 2.9786 20 6 -3.1765 0.7657 -0.4011 21 6 -2.5808 -0.2886 -1.0679 22 6 1.7392 -3.7888 0.1444 23 6 1.6980 -4.4953 1.5009 24 6 0.9137 -5.0654 0.3174 25 1 2.5994 -1.3672 -0.8835 26 1 2.5994 -1.3587 0.8965 27 1 0.6681 -2.2974 -2.0811 28 1 -2.0142 -2.3344 1.5534 29 1 -3.0680 -0.4531 2.7423 30 1 -3.5030 1.6366 -0.9501 31 1 -2.4447 -0.2427 -2.1383 32 1 2.6611 -3.8601 -0.4327 33 1 2.5930 -5.0314 1.8167 34 1 1.1292 -4.0189 2.2994 35 1 -0.1714 -4.9642 0.3372 36 1 1.2927 -5.9765 -0.1455 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 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 REAL300017619608.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:21:13 Heat of formation + Delta-G solvation = 230.589161 kcal Electronic energy + Delta-G solvation = -34893.051742 eV Core-core repulsion = 29094.615896 eV Total energy + Delta-G solvation = -5798.435846 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 14.43 seconds Orbital eigenvalues (eV) -42.95572 -42.85951 -42.37890 -42.14381 -41.99579 -39.67940 -38.49378 -37.23769 -36.72571 -35.88796 -34.03225 -32.29801 -31.74196 -31.40857 -29.38909 -23.97235 -23.40111 -23.13123 -22.11518 -20.38734 -19.68213 -18.35810 -17.90899 -17.34503 -16.41711 -15.84615 -15.34636 -15.15937 -14.94439 -14.63054 -14.47810 -14.13561 -13.91818 -13.71434 -13.70962 -13.36258 -13.32217 -13.06468 -13.00700 -12.77563 -12.73920 -12.43752 -12.36910 -12.26312 -12.21954 -12.14283 -11.98868 -11.91392 -11.81213 -11.77869 -11.63064 -11.30515 -10.95860 -10.93658 -10.90128 -10.71708 -10.54491 -10.18929 -9.98422 -9.80148 -9.56530 -9.47199 -9.26549 -7.77035 -7.69024 -7.22645 -3.67438 -3.26681 -1.90534 0.14258 0.53859 0.76649 2.77544 3.08665 3.74933 3.97320 4.02445 4.09507 4.25365 4.70599 4.81984 4.86529 5.03602 5.11124 5.16126 5.22757 5.24656 5.34533 5.38370 5.49410 5.65437 5.68445 5.82975 5.94432 6.03901 6.06197 6.16212 6.29707 6.52634 6.58695 6.74393 6.82030 7.22985 10.38645 10.75323 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013667 B = 0.004210 C = 0.003905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2048.282574 B = 6649.044183 C = 7168.364203 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.495 3.505 3 O -0.697 6.697 4 C -0.194 4.194 5 C 0.210 3.790 6 H 0.083 0.917 7 N -1.078 6.078 8 S 2.706 3.294 9 O -0.962 6.962 10 O -0.952 6.952 11 C -0.618 4.618 12 C 0.043 3.957 13 C -0.128 4.128 14 C 0.423 3.577 15 F -0.042 7.042 16 F -0.161 7.161 17 F -0.140 7.140 18 F -0.251 7.251 19 F -0.212 7.212 20 C -0.122 4.122 21 C 0.065 3.935 22 C -0.171 4.171 23 C -0.176 4.176 24 C -0.195 4.195 25 H 0.065 0.935 26 H 0.072 0.928 27 H 0.417 0.583 28 H 0.178 0.822 29 H 0.176 0.824 30 H 0.178 0.822 31 H 0.178 0.822 32 H 0.103 0.897 33 H 0.090 0.910 34 H 0.093 0.907 35 H 0.132 0.868 36 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.539 -11.885 -1.480 12.488 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 -0.614 6.614 2 C 0.331 3.669 3 O -0.612 6.612 4 C -0.235 4.235 5 C 0.103 3.897 6 H 0.101 0.899 7 N -0.837 5.837 8 S 2.793 3.207 9 O -0.952 6.952 10 O -0.942 6.942 11 C -0.701 4.701 12 C 0.025 3.975 13 C -0.147 4.147 14 C 0.417 3.583 15 F -0.042 7.042 16 F -0.159 7.159 17 F -0.139 7.139 18 F -0.248 7.248 19 F -0.210 7.210 20 C -0.140 4.140 21 C 0.046 3.954 22 C -0.191 4.191 23 C -0.214 4.214 24 C -0.232 4.232 25 H 0.084 0.916 26 H 0.090 0.910 27 H 0.252 0.748 28 H 0.195 0.805 29 H 0.194 0.806 30 H 0.195 0.805 31 H 0.195 0.805 32 H 0.121 0.879 33 H 0.108 0.892 34 H 0.112 0.888 35 H 0.149 0.851 36 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -4.273 -12.239 -1.671 13.070 hybrid contribution 0.280 1.791 0.819 1.989 sum -3.993 -10.448 -0.852 11.217 Atomic orbital electron populations 1.90525 1.17446 1.90308 1.63077 1.18141 0.86513 0.85979 0.76285 1.90685 1.74158 1.34533 1.61861 1.23042 0.99428 0.99118 1.01891 1.20053 0.93342 0.92051 0.84261 0.89878 1.55051 1.24717 1.88383 1.15524 1.01592 0.72664 0.73343 0.73110 1.93587 1.80858 1.87123 1.33624 1.93502 1.85221 1.44717 1.70778 1.31302 1.12888 1.19713 1.06178 1.20843 0.90250 0.94840 0.91602 1.21675 1.00302 0.88176 1.04517 1.26989 0.91628 0.59000 0.80726 1.99963 1.54713 1.91965 1.57570 1.99919 1.58216 1.92680 1.65131 1.99953 1.55356 1.99660 1.58952 1.99926 1.96873 1.82557 1.45463 1.99928 1.33096 1.93026 1.94918 1.21693 1.01234 1.01946 0.89147 1.20785 0.87895 0.86411 1.00318 1.22834 1.01648 0.93764 1.00890 1.22911 1.02663 1.04090 0.91693 1.23530 1.01704 0.96277 1.01674 0.91623 0.90990 0.74806 0.80494 0.80644 0.80454 0.80489 0.87874 0.89190 0.88804 0.85062 0.89599 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 268. 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 -17.02 11.86 -20.23 -0.24 -17.26 16 2 C 0.50 12.91 7.92 36.01 0.29 13.20 16 3 O -0.70 -22.23 18.00 -20.22 -0.36 -22.60 16 4 C -0.19 -3.76 5.43 -27.88 -0.15 -3.91 16 5 C 0.21 3.22 1.91 -67.94 -0.13 3.09 16 6 H 0.08 1.27 7.05 -51.93 -0.37 0.91 16 7 N -1.08 -15.34 4.56 -4.90 -0.02 -15.36 16 8 S 2.71 36.99 5.61 -107.50 -0.60 36.39 16 9 O -0.96 -14.51 17.28 -57.17 -0.99 -15.49 16 10 O -0.95 -13.02 13.81 -57.17 -0.79 -13.81 16 11 C -0.62 -8.82 3.76 -39.58 -0.15 -8.97 16 12 C 0.04 0.57 8.42 -39.58 -0.33 0.24 16 13 C -0.13 -1.87 8.62 -39.58 -0.34 -2.21 16 14 C 0.42 7.27 4.82 -39.58 -0.19 7.08 16 15 F -0.04 -0.92 16.66 2.25 0.04 -0.88 16 16 F -0.16 -3.64 15.31 2.25 0.03 -3.61 16 17 F -0.14 -2.68 15.32 2.25 0.03 -2.64 16 18 F -0.25 -5.11 15.31 2.25 0.03 -5.08 16 19 F -0.21 -4.69 15.31 2.25 0.03 -4.65 16 20 C -0.12 -1.89 8.62 -39.58 -0.34 -2.23 16 21 C 0.06 0.93 8.38 -39.58 -0.33 0.59 16 22 C -0.17 -2.21 5.30 -90.62 -0.48 -2.69 16 23 C -0.18 -2.04 10.18 -26.73 -0.27 -2.31 16 24 C -0.19 -2.35 10.09 -26.73 -0.27 -2.62 16 25 H 0.07 1.21 8.14 -51.93 -0.42 0.78 16 26 H 0.07 1.37 8.14 -51.92 -0.42 0.94 16 27 H 0.42 5.37 8.91 -34.46 -0.31 5.06 16 28 H 0.18 1.74 7.62 -52.48 -0.40 1.34 16 29 H 0.18 2.21 7.40 -52.48 -0.39 1.82 16 30 H 0.18 2.50 7.40 -52.48 -0.39 2.11 16 31 H 0.18 2.08 7.62 -52.49 -0.40 1.68 16 32 H 0.10 1.26 8.14 -51.93 -0.42 0.83 16 33 H 0.09 0.91 8.14 -51.93 -0.42 0.49 16 34 H 0.09 1.06 8.09 -51.93 -0.42 0.64 16 35 H 0.13 1.72 4.80 -51.93 -0.25 1.47 16 36 H 0.09 0.92 8.14 -51.93 -0.42 0.50 16 LS Contribution 332.06 15.07 5.00 5.00 Total: -1.00 -36.58 332.06 -5.57 -42.14 By element: Atomic # 1 Polarization: 23.62 SS G_CDS: -5.03 Total: 18.59 kcal Atomic # 6 Polarization: 1.97 SS G_CDS: -2.71 Total: -0.74 kcal Atomic # 7 Polarization: -15.34 SS G_CDS: -0.02 Total: -15.36 kcal Atomic # 8 Polarization: -66.78 SS G_CDS: -2.38 Total: -69.16 kcal Atomic # 9 Polarization: -17.04 SS G_CDS: 0.18 Total: -16.87 kcal Atomic # 16 Polarization: 36.99 SS G_CDS: -0.60 Total: 36.39 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -36.58 -5.57 -42.14 kcal The number of atoms in the molecule is 36 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. REAL300017619608.mol2 37 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 272.731 kcal (2) G-P(sol) polarization free energy of solvation -36.575 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 236.155 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.566 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.142 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.589 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.43 seconds