Wall clock time and date at job start Wed Jan 15 2020 12:34:47 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 H 1.08993 * 112.85549 * 334.66568 * 11 10 2 13 12 C 1.53788 * 113.61630 * 105.86295 * 11 10 2 14 13 C 1.53777 * 87.08328 * 89.11246 * 13 11 10 15 14 H 1.08998 * 113.61389 * 270.89205 * 14 13 11 16 15 N 1.46495 * 113.61534 * 140.06832 * 14 13 11 17 16 C 1.34778 * 120.00369 * 155.00154 * 16 14 13 18 17 O 1.21601 * 119.99557 * 0.02562 * 17 16 14 19 18 C 1.47510 * 120.00117 * 179.97438 * 17 16 14 20 19 N 1.31166 * 122.58094 * 0.28968 * 19 17 16 21 20 S 1.56192 * 108.93624 * 179.97438 * 20 19 17 22 21 N 1.69332 * 97.40136 * 0.02562 * 21 20 19 23 22 C 1.30931 * 106.29759 * 359.75093 * 22 21 20 24 23 O 1.35791 * 123.73840 * 180.02562 * 23 22 21 25 24 C 1.53783 * 113.61381 * 203.46726 * 11 10 2 26 25 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 27 26 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 28 27 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 29 28 H 1.08999 * 113.61546 * 203.66819 * 13 11 10 30 29 H 1.09001 * 113.61168 * 334.56317 * 13 11 10 31 30 H 0.97005 * 119.99844 * 334.99418 * 16 14 13 32 31 H 1.09005 * 113.65225 * 25.34696 * 25 11 10 33 32 H 1.09002 * 113.65378 * 156.32803 * 25 11 10 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 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.1563 -2.3466 0.4403 12 6 1.1804 -3.1682 -1.3407 13 6 2.4712 -3.8500 -0.8575 14 1 3.3762 -3.2926 -1.0991 15 7 2.5600 -5.2656 -1.2243 16 6 3.7652 -5.8584 -1.3367 17 8 4.7788 -5.2183 -1.1331 18 6 3.8544 -7.2839 -1.7054 19 7 2.7948 -8.0203 -1.9405 20 16 3.2542 -9.4690 -2.3011 21 7 4.9219 -9.2090 -2.1655 22 6 5.0721 -7.9509 -1.8357 23 8 6.2794 -7.3627 -1.6352 24 6 1.9655 -3.6129 0.5782 25 1 2.5930 1.3630 0.8901 26 1 2.5930 1.3630 -0.8899 27 1 2.8568 -1.1670 0.0053 28 1 0.3479 -3.8580 -1.4798 29 1 1.3293 -2.5057 -2.1934 30 1 1.7513 -5.7762 -1.3862 31 1 2.7490 -3.3098 1.2727 32 1 1.3479 -4.4244 0.9631 RHF calculation, no. of doubly occupied orbitals= 63 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=WATER REAL300031882685.mol2 33 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 12:34:47 Heat of formation + Delta-G solvation = 269.630347 kcal Electronic energy + Delta-G solvation = -30174.474947 eV Core-core repulsion = 24500.136513 eV Total energy + Delta-G solvation = -5674.338434 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 31.90 seconds Orbital eigenvalues (eV) -43.88599 -41.68209 -41.09911 -40.76495 -40.30781 -40.25214 -39.37991 -39.13741 -39.04694 -38.37677 -35.83434 -35.30146 -33.82074 -30.16641 -29.50727 -26.80793 -26.09492 -24.09968 -22.54183 -22.02475 -21.99688 -21.03301 -19.73046 -18.70868 -18.55328 -18.28016 -17.56835 -16.97540 -16.62202 -16.37464 -16.13965 -15.81393 -15.23387 -14.92461 -14.58823 -14.03945 -14.02793 -13.60839 -13.56350 -13.52471 -13.34892 -13.27319 -12.75648 -12.21552 -12.06552 -11.60767 -11.57230 -11.56018 -11.29863 -10.96813 -10.86985 -10.54862 -10.45069 -10.21533 -10.06848 -9.93619 -9.81045 -9.43860 -9.36450 -9.09903 -8.84023 -8.25619 -8.13697 -5.34159 -2.44924 -2.24979 -1.63492 -1.39317 -0.63140 -0.56195 0.29094 0.93349 0.94997 1.57155 1.88651 1.98757 2.52847 3.19286 3.25036 3.36169 3.38605 3.60029 3.79678 3.98942 4.01474 4.12521 4.36442 4.64522 4.69392 4.76024 4.88350 5.06784 5.10982 5.51832 5.73774 6.39009 6.47198 7.31737 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.030028 B = 0.002005 C = 0.001950 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 932.250707 B =13962.125259 C =14354.361384 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.491 6.491 2 C 0.485 3.515 3 C 0.390 3.610 4 F -0.326 7.326 5 F -0.711 7.711 6 F -0.483 7.483 7 F -0.674 7.674 8 F -0.477 7.477 9 N -0.692 5.692 10 C 0.093 3.907 11 H 0.079 0.921 12 C -0.149 4.149 13 C 0.130 3.870 14 H 0.126 0.874 15 N -0.639 5.639 16 C 0.547 3.453 17 O -0.492 6.492 18 C 0.303 3.697 19 N -0.616 5.616 20 S 1.477 4.523 21 N -0.506 5.506 22 C 0.363 3.637 23 O -0.164 6.164 24 C -0.125 4.125 25 H 0.129 0.871 26 H 0.132 0.868 27 H 0.420 0.580 28 H 0.136 0.864 29 H 0.066 0.934 30 H 0.436 0.564 31 H 0.092 0.908 32 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.644 -93.984 -14.509 97.529 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 -0.361 6.361 2 C 0.268 3.732 3 C 0.339 3.661 4 F -0.326 7.326 5 F -0.708 7.708 6 F -0.481 7.481 7 F -0.670 7.670 8 F -0.475 7.475 9 N -0.352 5.352 10 C -0.011 4.011 11 H 0.097 0.903 12 C -0.188 4.188 13 C 0.025 3.975 14 H 0.143 0.857 15 N -0.293 5.293 16 C 0.324 3.676 17 O -0.363 6.363 18 C 0.116 3.884 19 N -0.453 5.453 20 S 1.486 4.514 21 N -0.387 5.387 22 C 0.137 3.863 23 O -0.046 6.046 24 C -0.164 4.164 25 H 0.147 0.853 26 H 0.150 0.850 27 H 0.258 0.742 28 H 0.154 0.846 29 H 0.085 0.915 30 H 0.278 0.722 31 H 0.111 0.889 32 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 21.261 -94.490 -14.637 97.952 hybrid contribution 0.285 3.195 0.417 3.235 sum 21.546 -91.294 -14.220 94.874 Atomic orbital electron populations 1.90798 1.15758 1.85500 1.44089 1.20428 0.89121 0.85704 0.77899 1.27097 0.72604 0.61736 1.04642 1.99924 1.96140 1.38626 1.97878 1.99920 1.99848 1.86555 1.84453 1.99873 1.90175 1.64812 1.93231 1.99890 1.95618 1.83601 1.87851 1.99870 1.91996 1.60703 1.94953 1.45087 1.10348 1.02034 1.77699 1.21973 0.97650 0.81632 0.99873 0.90276 1.23906 0.98500 0.99340 0.97094 1.22897 0.99660 0.79419 0.95491 0.85663 1.45859 1.08009 1.11805 1.63603 1.17162 0.85671 0.83344 0.81394 1.91198 1.35641 1.61877 1.47595 1.25189 0.88690 0.99040 0.75491 1.72947 1.33716 1.16838 1.21803 1.83394 0.81528 0.94235 0.92245 1.77611 1.25487 1.15833 1.19799 1.21766 0.91214 0.87153 0.86120 1.94247 1.26528 1.71648 1.12163 1.23879 1.00059 0.96107 0.96362 0.85314 0.85037 0.74176 0.84595 0.91520 0.72213 0.88896 0.84156 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 821. 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 -0.49 -37.75 12.08 -3.04 -0.04 -37.79 16 2 C 0.48 30.16 7.15 87.66 0.63 30.79 16 3 C 0.39 29.83 5.47 71.24 0.39 30.22 16 4 F -0.33 -41.17 16.66 44.97 0.75 -40.42 16 5 F -0.71 -84.82 15.87 44.97 0.71 -84.10 16 6 F -0.48 -53.61 13.72 44.97 0.62 -52.99 16 7 F -0.67 -79.54 15.88 44.97 0.71 -78.83 16 8 F -0.48 -53.44 13.70 44.97 0.62 -52.82 16 9 N -0.69 -24.46 5.26 -440.03 -2.32 -26.78 16 10 C 0.09 2.15 4.30 45.52 0.20 2.34 16 11 H 0.08 2.46 7.50 -2.39 -0.02 2.44 16 12 C -0.15 -1.69 7.63 31.12 0.24 -1.45 16 13 C 0.13 0.30 4.13 45.61 0.19 0.48 16 14 H 0.13 0.66 7.46 -2.39 -0.02 0.64 16 15 N -0.64 6.33 5.36 -442.78 -2.37 3.96 16 16 C 0.55 -5.91 7.81 86.69 0.68 -5.23 16 17 O -0.49 -0.15 15.32 13.45 0.21 0.05 16 18 C 0.30 -7.09 6.69 41.98 0.28 -6.81 16 19 N -0.62 20.19 10.83 -77.94 -0.84 19.35 16 20 S 1.48 -62.76 24.20 -56.49 -1.37 -64.13 16 21 N -0.51 15.01 12.18 -177.23 -2.16 12.85 16 22 C 0.36 -7.82 8.19 85.12 0.70 -7.13 16 23 O -0.16 1.44 17.64 -73.71 -1.30 0.14 16 24 C -0.13 -0.77 7.64 31.22 0.24 -0.53 16 25 H 0.13 8.81 7.65 -2.38 -0.02 8.79 16 26 H 0.13 8.87 7.65 -2.39 -0.02 8.85 16 27 H 0.42 10.39 8.71 -92.71 -0.81 9.58 16 28 H 0.14 0.47 8.12 -2.39 -0.02 0.45 16 29 H 0.07 1.22 8.14 -2.39 -0.02 1.20 16 30 H 0.44 -7.63 8.22 -92.70 -0.76 -8.40 16 31 H 0.09 0.66 8.14 -2.38 -0.02 0.64 16 32 H 0.14 -0.20 8.14 -2.39 -0.02 -0.22 16 Total: -1.00 -329.87 317.43 -4.97 -334.84 By element: Atomic # 1 Polarization: 25.70 SS G_CDS: -1.72 Total: 23.98 kcal Atomic # 6 Polarization: 39.17 SS G_CDS: 3.53 Total: 42.70 kcal Atomic # 7 Polarization: 17.07 SS G_CDS: -7.69 Total: 9.38 kcal Atomic # 8 Polarization: -36.47 SS G_CDS: -1.13 Total: -37.60 kcal Atomic # 9 Polarization: -312.58 SS G_CDS: 3.41 Total: -309.17 kcal Atomic # 16 Polarization: -62.76 SS G_CDS: -1.37 Total: -64.13 kcal Total: -329.87 -4.97 -334.84 kcal The number of atoms in the molecule is 32 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. REAL300031882685.mol2 33 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 604.466 kcal (2) G-P(sol) polarization free energy of solvation -329.871 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 274.595 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.965 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -334.836 kcal (6) G-S(sol) free energy of system = (1) + (5) 269.630 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.91 seconds