Wall clock time and date at job start Wed Jan 15 2020 13:33:23 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21278 * 1 3 3 C 1.50706 * 119.99771 * 2 1 4 Xx 1.80997 * 109.47303 * 359.97438 * 3 2 1 5 4 F 4.17179 * 69.38189 * 359.97438 * 2 1 3 6 5 F 1.60993 * 90.00052 * 134.99934 * 4 3 2 7 6 F 1.61003 * 89.99901 * 315.00300 * 4 3 2 8 7 F 1.61002 * 90.00208 * 225.00321 * 4 3 2 9 8 F 1.61002 * 90.00086 * 44.99913 * 4 3 2 10 9 N 1.34776 * 120.00306 * 179.72305 * 2 1 3 11 10 C 1.46498 * 120.00143 * 0.02562 * 10 2 1 12 11 H 1.09004 * 109.49317 * 34.99478 * 11 10 2 13 12 C 1.53028 * 109.50064 * 155.06557 * 11 10 2 14 13 C 1.53045 * 109.53970 * 181.31661 * 13 11 10 15 14 C 1.53184 * 109.31171 * 298.63302 * 14 13 11 16 15 N 1.46928 * 108.77440 * 54.63377 * 15 14 13 17 16 C 1.34781 * 120.63035 * 126.41357 * 16 15 14 18 17 O 1.21592 * 120.00352 * 172.26299 * 17 16 15 19 18 C 1.47505 * 119.99852 * 352.26368 * 17 16 15 20 19 N 1.31175 * 122.58441 * 354.27317 * 19 17 16 21 20 S 1.56194 * 108.94170 * 179.97438 * 20 19 17 22 21 N 1.69338 * 97.39867 * 0.02562 * 21 20 19 23 22 C 1.30925 * 106.29624 * 359.75121 * 22 21 20 24 23 O 1.35797 * 123.73439 * 179.97438 * 23 22 21 25 24 C 1.46932 * 118.76525 * 306.41029 * 16 15 14 26 25 H 1.09000 * 109.47092 * 120.00289 * 3 2 1 27 26 H 1.09006 * 109.46886 * 240.00022 * 3 2 1 28 27 H 0.97002 * 119.99731 * 180.02562 * 10 2 1 29 28 H 1.09003 * 109.46385 * 301.33723 * 13 11 10 30 29 H 1.08998 * 109.46463 * 61.29653 * 13 11 10 31 30 H 1.08998 * 109.49562 * 58.58600 * 14 13 11 32 31 H 1.09005 * 109.49749 * 178.68343 * 14 13 11 33 32 H 1.08997 * 109.59018 * 174.41825 * 15 14 13 34 33 H 1.09005 * 109.59089 * 294.84707 * 15 14 13 35 34 H 1.09001 * 109.58745 * 293.82179 * 25 16 15 36 35 H 1.09004 * 109.58803 * 173.39619 * 25 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3052 0.0000 4 9 -0.2563 3.9046 -0.0017 5 9 1.6549 3.4209 1.1378 6 9 -0.0748 1.9408 -1.1393 7 9 1.6557 3.4204 -1.1391 8 9 -0.0757 1.9413 1.1375 9 7 1.8867 -1.1671 0.0056 10 6 1.1543 -2.4359 0.0112 11 1 0.2437 -2.3328 -0.5789 12 6 2.0320 -3.5350 -0.5915 13 6 1.2559 -4.8539 -0.6163 14 6 0.8941 -5.2557 0.8169 15 7 0.1741 -4.1437 1.4524 16 6 -1.0294 -4.3430 2.0255 17 8 -1.5512 -3.4531 2.6690 18 6 -1.7134 -5.6408 1.8721 19 7 -1.2512 -6.5962 1.1012 20 16 -2.2180 -7.8207 1.1763 21 7 -3.3357 -7.1500 2.2572 22 6 -2.8987 -5.9485 2.5392 23 8 -3.5341 -5.0932 3.3811 24 6 0.7906 -2.8099 1.4515 25 1 2.5929 1.3629 0.8900 26 1 2.5929 1.3629 -0.8900 27 1 2.8567 -1.1670 0.0060 28 1 2.3122 -3.2595 -1.6083 29 1 2.9312 -3.6542 0.0130 30 1 0.3441 -4.7285 -1.2002 31 1 1.8733 -5.6309 -1.0671 32 1 0.2574 -6.1402 0.7988 33 1 1.8042 -5.4695 1.3774 34 1 1.6924 -2.8238 2.0636 35 1 0.0857 -2.0813 1.8523 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=WATER REAL300032184030.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:33:23 Heat of formation + Delta-G solvation = 241.753371 kcal Electronic energy + Delta-G solvation = -33709.906067 eV Core-core repulsion = 27878.821178 eV Total energy + Delta-G solvation = -5831.084889 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 14.15 seconds Orbital eigenvalues (eV) -44.27196 -44.11024 -43.92613 -43.84150 -43.21595 -41.93127 -41.25076 -39.70928 -38.44792 -36.22806 -34.84941 -33.40846 -32.50892 -31.97936 -29.73200 -27.93504 -25.75314 -24.31228 -22.73221 -22.06292 -21.32741 -20.17029 -19.82173 -18.87196 -18.17176 -17.54961 -17.22335 -16.92278 -16.68140 -15.96772 -15.77568 -15.40776 -15.18300 -15.04512 -14.99577 -14.87705 -14.65087 -14.54286 -14.45020 -14.14103 -14.06874 -14.02708 -13.78695 -13.74091 -13.62593 -13.61551 -13.39639 -13.37315 -13.18133 -12.87405 -12.64717 -12.58830 -12.24276 -12.00017 -11.80061 -11.70350 -11.67988 -11.54911 -11.10239 -11.05918 -10.77652 -10.65716 -10.48822 -9.91547 -9.64949 -8.59638 -5.02885 -4.56115 -2.81857 -0.52794 0.69332 0.83085 1.05713 1.27814 1.51231 1.98178 2.42649 2.85275 3.06729 3.18360 3.52614 3.67048 3.78061 3.91137 4.02708 4.12918 4.22159 4.51122 4.56282 4.61863 4.65108 4.88204 4.89168 5.05860 5.12301 5.30903 5.42566 5.75872 5.92871 6.09244 6.37740 6.69088 7.05918 7.14709 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.017376 B = 0.002717 C = 0.002484 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1611.068727 B =10304.393638 C =11271.039788 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.515 6.515 2 C 0.453 3.547 3 C 0.381 3.619 4 F -0.244 7.244 5 F -0.185 7.185 6 F -0.134 7.134 7 F -0.182 7.182 8 F -0.138 7.138 9 N -0.669 5.669 10 C 0.144 3.856 11 H 0.062 0.938 12 C -0.110 4.110 13 C -0.121 4.121 14 C 0.051 3.949 15 N -0.593 5.593 16 C 0.593 3.407 17 O -0.563 6.563 18 C -0.081 4.081 19 N -0.446 5.446 20 S 0.502 5.498 21 N -0.639 5.639 22 C 0.353 3.647 23 O -0.736 6.736 24 C 0.098 3.902 25 H 0.253 0.747 26 H 0.261 0.739 27 H 0.442 0.558 28 H 0.107 0.893 29 H 0.113 0.887 30 H 0.044 0.956 31 H 0.117 0.883 32 H 0.136 0.864 33 H 0.091 0.909 34 H 0.108 0.892 35 H 0.048 0.952 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 31.200 2.775 -14.261 34.417 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 -0.391 6.391 2 C 0.237 3.763 3 C 0.339 3.661 4 F -0.244 7.244 5 F -0.184 7.184 6 F -0.133 7.133 7 F -0.180 7.180 8 F -0.136 7.136 9 N -0.326 5.326 10 C 0.039 3.961 11 H 0.080 0.920 12 C -0.148 4.148 13 C -0.160 4.160 14 C -0.073 4.073 15 N -0.328 5.328 16 C 0.377 3.623 17 O -0.439 6.439 18 C -0.268 4.268 19 N -0.294 5.294 20 S 0.545 5.455 21 N -0.513 5.513 22 C 0.137 3.863 23 O -0.648 6.648 24 C -0.026 4.026 25 H 0.269 0.731 26 H 0.277 0.723 27 H 0.284 0.716 28 H 0.126 0.874 29 H 0.132 0.868 30 H 0.063 0.937 31 H 0.136 0.864 32 H 0.152 0.848 33 H 0.109 0.891 34 H 0.126 0.874 35 H 0.066 0.934 Dipole moment (debyes) X Y Z Total from point charges 29.765 1.729 -14.406 33.113 hybrid contribution -1.262 2.216 1.197 2.817 sum 28.503 3.946 -13.210 31.662 Atomic orbital electron populations 1.91154 1.15701 1.85684 1.46557 1.21072 0.89564 0.86643 0.78994 1.32608 0.60855 0.54228 1.18432 1.99999 1.63187 1.61194 1.99995 1.99916 1.39507 1.83491 1.95503 1.99923 1.76282 1.39511 1.97582 1.99916 1.39329 1.83324 1.95481 1.99924 1.76637 1.39644 1.97427 1.45368 1.12022 1.01612 1.73641 1.21337 0.96882 0.82926 0.95001 0.92011 1.21861 0.98169 0.91114 1.03662 1.21832 1.00688 0.98667 0.94814 1.23337 0.98518 0.91242 0.94191 1.47808 1.17054 1.11196 1.56714 1.17268 0.81324 0.84610 0.79089 1.90789 1.66962 1.44551 1.41627 1.22474 1.00756 0.97675 1.05927 1.72178 1.29182 1.06993 1.21097 1.81113 1.06380 1.21036 1.36961 1.77076 1.30065 1.15609 1.28525 1.21163 0.88472 0.87824 0.88800 1.93859 1.69055 1.54019 1.47902 1.22087 0.98894 0.83357 0.98257 0.73076 0.72332 0.71581 0.87424 0.86841 0.93716 0.86436 0.84830 0.89137 0.87368 0.93374 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 269. 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 -0.52 -14.82 12.13 -3.02 -0.04 -14.86 16 2 C 0.45 4.74 7.12 87.66 0.62 5.36 16 3 C 0.38 0.13 5.47 71.24 0.39 0.52 16 4 F -0.24 -10.09 16.66 44.97 0.75 -9.34 16 5 F -0.19 -4.45 15.88 44.97 0.71 -3.74 16 6 F -0.13 -4.25 13.71 44.97 0.62 -3.64 16 7 F -0.18 -4.08 15.87 44.97 0.71 -3.36 16 8 F -0.14 -4.75 13.71 44.97 0.62 -4.13 16 9 N -0.67 -1.70 5.08 -442.18 -2.25 -3.95 16 10 C 0.14 2.02 2.60 45.07 0.12 2.13 16 11 H 0.06 1.46 7.58 -2.39 -0.02 1.44 16 12 C -0.11 -0.59 5.35 30.62 0.16 -0.42 16 13 C -0.12 -1.63 6.08 30.67 0.19 -1.44 16 14 C 0.05 1.17 6.27 86.36 0.54 1.71 16 15 N -0.59 -19.71 2.97 -822.67 -2.45 -22.16 16 16 C 0.59 29.83 7.66 86.69 0.66 30.50 16 17 O -0.56 -34.72 15.20 13.33 0.20 -34.52 16 18 C -0.08 -4.25 6.54 41.98 0.27 -3.97 16 19 N -0.45 -18.18 7.41 -77.88 -0.58 -18.75 16 20 S 0.50 19.95 24.20 -56.49 -1.37 18.58 16 21 N -0.64 -36.70 12.18 -177.22 -2.16 -38.86 16 22 C 0.35 22.87 8.18 85.12 0.70 23.56 16 23 O -0.74 -57.83 17.66 -73.94 -1.31 -59.13 16 24 C 0.10 2.40 5.99 86.36 0.52 2.92 16 25 H 0.25 -3.24 7.65 -2.39 -0.02 -3.26 16 26 H 0.26 -3.80 7.65 -2.38 -0.02 -3.82 16 27 H 0.44 -4.97 8.60 -92.71 -0.80 -5.77 16 28 H 0.11 0.02 8.14 -2.39 -0.02 0.00 16 29 H 0.11 -0.15 8.14 -2.39 -0.02 -0.17 16 30 H 0.04 0.86 8.14 -2.39 -0.02 0.84 16 31 H 0.12 0.84 8.14 -2.38 -0.02 0.82 16 32 H 0.14 3.90 3.55 -81.93 -0.29 3.61 16 33 H 0.09 1.51 8.14 -2.38 -0.02 1.49 16 34 H 0.11 1.74 8.14 -2.39 -0.02 1.73 16 35 H 0.05 1.71 7.06 -2.39 -0.02 1.69 16 Total: -1.00 -134.79 324.86 -3.63 -138.42 By element: Atomic # 1 Polarization: -0.14 SS G_CDS: -1.28 Total: -1.42 kcal Atomic # 6 Polarization: 56.69 SS G_CDS: 4.18 Total: 60.86 kcal Atomic # 7 Polarization: -76.29 SS G_CDS: -7.43 Total: -83.72 kcal Atomic # 8 Polarization: -107.37 SS G_CDS: -1.14 Total: -108.51 kcal Atomic # 9 Polarization: -27.62 SS G_CDS: 3.41 Total: -24.21 kcal Atomic # 16 Polarization: 19.95 SS G_CDS: -1.37 Total: 18.58 kcal Total: -134.79 -3.63 -138.42 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. REAL300032184030.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 380.172 kcal (2) G-P(sol) polarization free energy of solvation -134.794 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.379 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.625 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.419 kcal (6) G-S(sol) free energy of system = (1) + (5) 241.753 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.15 seconds