Wall clock time and date at job start Thu Jan 16 2020 21:00:03 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 C 2 2 C 1.53000 * 1 3 3 C 1.53002 * 109.46897 * 2 1 4 4 H 1.09005 * 109.47099 * 54.65157 * 3 2 1 5 5 C 1.53004 * 109.46726 * 174.64334 * 3 2 1 6 6 C 1.50694 * 109.47164 * 185.00184 * 5 3 2 7 7 O 1.21924 * 120.00279 * 0.02562 * 6 5 3 8 8 O 1.21929 * 120.00237 * 180.02562 * 6 5 3 9 9 N 1.46494 * 109.47582 * 294.64689 * 3 2 1 10 10 S 1.65598 * 119.99948 * 100.15892 * 9 3 2 11 11 O 1.42097 * 106.40153 * 179.32265 * 10 9 3 12 12 O 1.42102 * 106.40191 * 312.23877 * 10 9 3 13 13 C 1.76196 * 107.21918 * 65.78154 * 10 9 3 14 14 C 1.38237 * 120.00051 * 270.27198 * 13 10 9 15 15 C 1.38229 * 120.00031 * 180.02562 * 14 13 10 16 16 C 1.38232 * 120.00191 * 359.97438 * 15 14 13 17 Xx 1.81004 * 120.00080 * 179.97438 * 16 15 14 18 17 F 9.95738 * 93.12587 * 18.93557 * 2 1 3 19 18 F 1.61003 * 89.99793 * 135.00040 * 17 16 15 20 19 F 1.61000 * 89.99889 * 314.99936 * 17 16 15 21 20 F 1.60997 * 89.99877 * 224.99803 * 17 16 15 22 21 F 1.60998 * 89.99882 * 45.00243 * 17 16 15 23 22 C 1.38236 * 120.00069 * 359.95909 * 16 15 14 24 23 C 1.38232 * 120.00087 * 90.00405 * 13 10 9 25 24 H 1.08999 * 109.47000 * 307.39020 * 1 2 3 26 25 H 1.09005 * 109.47215 * 67.38906 * 1 2 3 27 26 H 1.08998 * 109.47159 * 187.38378 * 1 2 3 28 27 H 1.08998 * 109.47276 * 120.00527 * 2 1 3 29 28 H 1.09005 * 109.46907 * 240.00686 * 2 1 3 30 29 H 1.08997 * 109.47352 * 305.00455 * 5 3 2 31 30 H 1.09004 * 109.46728 * 65.00590 * 5 3 2 32 31 H 0.97001 * 119.99875 * 280.15437 * 9 3 2 33 32 H 1.08004 * 119.99914 * 359.97438 * 14 13 10 34 33 H 1.08003 * 120.00003 * 179.97438 * 15 14 13 35 34 H 1.08003 * 120.00119 * 180.02562 * 23 16 15 36 35 H 1.08001 * 119.99853 * 0.19911 * 24 13 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 1 1.6005 1.9833 0.8383 5 6 3.5640 1.4446 0.1347 6 6 4.0555 2.8638 0.2582 7 8 3.2605 3.7880 0.2406 8 8 5.2482 3.0879 0.3757 9 7 1.6597 2.0950 -1.2553 10 16 0.3478 3.1045 -1.2994 11 8 0.2543 3.5829 -2.6342 12 8 -0.7096 2.4173 -0.6443 13 6 0.7304 4.5013 -0.2959 14 6 0.4240 4.4888 1.0520 15 6 0.7238 5.5848 1.8391 16 6 1.3304 6.6932 1.2786 17 9 2.0730 9.4045 3.2264 18 9 3.1798 8.2175 1.6311 19 9 0.2647 8.0397 2.9872 20 9 1.1340 9.1053 1.1725 21 9 2.3106 7.1519 3.4458 22 6 1.6381 6.7053 -0.0690 23 6 1.3421 5.6075 -0.8554 24 1 -0.3633 0.6240 0.8165 25 1 -0.3634 0.3951 -0.9487 26 1 -0.3633 -1.0191 0.1321 27 1 1.8934 -0.5139 0.8899 28 1 1.8933 -0.5138 -0.8901 29 1 3.8511 0.8821 1.0230 30 1 4.0073 0.9821 -0.7473 31 1 2.1765 1.9357 -2.0606 32 1 -0.0503 3.6229 1.4899 33 1 0.4840 5.5752 2.8922 34 1 2.1125 7.5711 -0.5069 35 1 1.5825 5.6169 -1.9082 RHF calculation, no. of doubly occupied orbitals= 64 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. 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 REAL300017549749.mol2 36 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 21:00:03 Heat of formation + Delta-G solvation = 197.678636 kcal Electronic energy + Delta-G solvation = -33355.786833 eV Core-core repulsion = 27684.150020 eV Total energy + Delta-G solvation = -5671.636813 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 5.23 seconds Orbital eigenvalues (eV) -43.03048 -42.90373 -42.33465 -42.19260 -41.90971 -39.71640 -38.05037 -37.21915 -36.02412 -35.79327 -32.35878 -31.77796 -31.51861 -31.36199 -29.12100 -23.83278 -23.43643 -23.13955 -20.88382 -19.70594 -18.33706 -17.90063 -17.34248 -16.31790 -15.70473 -15.37024 -15.15445 -14.77521 -14.40546 -14.17086 -13.97565 -13.90236 -13.75038 -13.59221 -13.52041 -13.35689 -13.07524 -12.79277 -12.76372 -12.59823 -12.48147 -12.33355 -12.28727 -12.23509 -12.11268 -11.96496 -11.91808 -11.76496 -11.63080 -11.52955 -11.39060 -10.94894 -10.91398 -10.84318 -10.59639 -10.56095 -10.47094 -9.86188 -9.61220 -9.50605 -9.24201 -7.76686 -7.67970 -7.21467 -3.67255 -3.29912 -1.93939 0.11572 0.54794 0.72710 2.76442 3.09980 3.79317 3.92530 4.04680 4.22464 4.67655 4.83299 5.00744 5.03298 5.20028 5.23282 5.29640 5.35848 5.40533 5.46189 5.66186 5.67931 5.94541 6.00622 6.02400 6.05902 6.20946 6.40286 6.53283 6.63869 6.74605 6.83377 7.24108 10.39813 10.76434 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014588 B = 0.004625 C = 0.004159 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1918.882909 B = 6052.395290 C = 6730.405267 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.141 4.141 3 C 0.178 3.822 4 H 0.082 0.918 5 C -0.198 4.198 6 C 0.494 3.506 7 O -0.695 6.695 8 O -0.699 6.699 9 N -1.079 6.079 10 S 2.704 3.296 11 O -0.963 6.963 12 O -0.948 6.948 13 C -0.623 4.623 14 C 0.042 3.958 15 C -0.129 4.129 16 C 0.428 3.572 17 F -0.037 7.037 18 F -0.189 7.189 19 F -0.264 7.264 20 F -0.210 7.210 21 F -0.112 7.112 22 C -0.123 4.123 23 C 0.065 3.935 24 H 0.063 0.937 25 H 0.061 0.939 26 H 0.044 0.956 27 H 0.070 0.930 28 H 0.064 0.936 29 H 0.070 0.930 30 H 0.065 0.935 31 H 0.417 0.583 32 H 0.180 0.820 33 H 0.178 0.822 34 H 0.179 0.821 35 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.245 -4.705 -2.913 11.644 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 C -0.209 4.209 2 C -0.181 4.181 3 C 0.071 3.929 4 H 0.100 0.900 5 C -0.239 4.239 6 C 0.330 3.670 7 O -0.613 6.613 8 O -0.615 6.615 9 N -0.839 5.839 10 S 2.790 3.210 11 O -0.954 6.954 12 O -0.938 6.938 13 C -0.706 4.706 14 C 0.024 3.976 15 C -0.147 4.147 16 C 0.422 3.578 17 F -0.037 7.037 18 F -0.187 7.187 19 F -0.262 7.262 20 F -0.209 7.209 21 F -0.111 7.111 22 C -0.142 4.142 23 C 0.046 3.954 24 H 0.082 0.918 25 H 0.080 0.920 26 H 0.063 0.937 27 H 0.088 0.912 28 H 0.082 0.918 29 H 0.089 0.911 30 H 0.083 0.917 31 H 0.252 0.748 32 H 0.197 0.803 33 H 0.195 0.805 34 H 0.196 0.804 35 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -10.980 -4.406 -3.156 12.245 hybrid contribution 1.329 1.099 1.065 2.027 sum -9.650 -3.307 -2.091 10.413 Atomic orbital electron populations 1.21944 0.94809 1.00598 1.03543 1.22089 0.96744 0.96932 1.02313 1.20603 0.96698 0.91456 0.84121 0.89969 1.23074 0.93257 1.05881 1.01706 1.18144 0.86224 0.86209 0.76420 1.90518 1.60789 1.46754 1.63194 1.90683 1.22013 1.87160 1.61610 1.55072 1.50274 1.60124 1.18381 1.01756 0.73533 0.72765 0.72981 1.93585 1.86410 1.81172 1.34191 1.93650 1.52502 1.70733 1.76910 1.31397 1.10410 1.19251 1.09500 1.20894 0.92505 0.94226 0.89999 1.21709 1.00351 0.87852 1.04829 1.26980 0.99692 0.55488 0.75687 1.99963 1.80640 1.87542 1.35537 1.99928 1.87742 1.83503 1.47518 1.99923 1.36215 1.95993 1.94043 1.99914 1.86659 1.90906 1.43409 1.99951 1.33408 1.99126 1.78642 1.21719 1.02676 1.02152 0.87604 1.20816 0.88512 0.86445 0.99602 0.91811 0.91994 0.93738 0.91153 0.91770 0.91144 0.91662 0.74845 0.80288 0.80479 0.80395 0.80370 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 115. 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 C -0.15 -1.80 8.24 37.16 0.31 -1.49 16 2 C -0.14 -1.73 5.61 -26.73 -0.15 -1.88 16 3 C 0.18 2.68 1.86 -67.93 -0.13 2.55 16 4 H 0.08 1.23 7.18 -51.93 -0.37 0.85 16 5 C -0.20 -3.80 5.41 -27.88 -0.15 -3.95 16 6 C 0.49 12.91 7.92 36.00 0.28 13.19 16 7 O -0.70 -17.15 12.46 -20.23 -0.25 -17.40 16 8 O -0.70 -22.29 18.00 -20.23 -0.36 -22.66 16 9 N -1.08 -15.18 4.26 -4.89 -0.02 -15.20 16 10 S 2.70 36.67 5.52 -107.50 -0.59 36.08 16 11 O -0.96 -14.52 17.28 -57.17 -0.99 -15.51 16 12 O -0.95 -12.85 12.85 -57.17 -0.73 -13.59 16 13 C -0.62 -8.82 3.86 -39.58 -0.15 -8.97 16 14 C 0.04 0.55 8.62 -39.59 -0.34 0.21 16 15 C -0.13 -1.86 8.62 -39.59 -0.34 -2.20 16 16 C 0.43 7.29 4.82 -39.58 -0.19 7.10 16 17 F -0.04 -0.80 16.66 2.25 0.04 -0.76 16 18 F -0.19 -4.19 15.31 2.25 0.03 -4.16 16 19 F -0.26 -5.37 15.32 2.25 0.03 -5.34 16 20 F -0.21 -4.30 15.32 2.25 0.03 -4.26 16 21 F -0.11 -2.36 15.31 2.25 0.03 -2.32 16 22 C -0.12 -1.89 8.62 -39.58 -0.34 -2.23 16 23 C 0.06 0.92 8.48 -39.58 -0.34 0.59 16 24 H 0.06 0.76 7.45 -51.93 -0.39 0.37 16 25 H 0.06 0.77 6.15 -51.93 -0.32 0.45 16 26 H 0.04 0.46 8.14 -51.93 -0.42 0.04 16 27 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 28 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 29 H 0.07 1.30 8.14 -51.93 -0.42 0.88 16 30 H 0.06 1.19 8.14 -51.93 -0.42 0.76 16 31 H 0.42 5.34 8.89 -34.47 -0.31 5.03 16 32 H 0.18 1.72 7.62 -52.48 -0.40 1.32 16 33 H 0.18 2.21 7.40 -52.48 -0.39 1.82 16 34 H 0.18 2.47 7.40 -52.48 -0.39 2.08 16 35 H 0.18 2.08 7.62 -52.49 -0.40 1.68 16 LS Contribution 320.77 15.07 4.83 4.83 Total: -1.00 -36.81 320.77 -4.56 -41.37 By element: Atomic # 1 Polarization: 21.07 SS G_CDS: -5.08 Total: 15.99 kcal Atomic # 6 Polarization: 4.46 SS G_CDS: -1.54 Total: 2.92 kcal Atomic # 7 Polarization: -15.18 SS G_CDS: -0.02 Total: -15.20 kcal Atomic # 8 Polarization: -66.81 SS G_CDS: -2.34 Total: -69.15 kcal Atomic # 9 Polarization: -17.02 SS G_CDS: 0.18 Total: -16.85 kcal Atomic # 16 Polarization: 36.67 SS G_CDS: -0.59 Total: 36.08 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -36.81 -4.56 -41.37 kcal The number of atoms in the molecule is 35 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. REAL300017549749.mol2 36 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 239.053 kcal (2) G-P(sol) polarization free energy of solvation -36.814 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.238 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.560 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.374 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.679 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.23 seconds