Wall clock time and date at job start Wed Jan 15 2020 12:35:19 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 1.21283 * 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 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 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 12:35:19 Heat of formation + Delta-G solvation = 299.381822 kcal Electronic energy + Delta-G solvation = -30173.184826 eV Core-core repulsion = 24500.136513 eV Total energy + Delta-G solvation = -5673.048313 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 17.93 seconds Orbital eigenvalues (eV) -43.66704 -43.55306 -42.86162 -42.66618 -42.33482 -41.15982 -39.73818 -38.69710 -37.21067 -34.75461 -33.11746 -32.19000 -30.24493 -29.88648 -26.19907 -26.05196 -24.09205 -21.94422 -20.77090 -20.15793 -18.91076 -18.48767 -17.66994 -17.01270 -16.79480 -16.64083 -15.92046 -15.22841 -14.93308 -14.56382 -14.42430 -14.23763 -13.95236 -13.94431 -13.74034 -13.40318 -13.31787 -13.21033 -13.07509 -12.97313 -12.86569 -12.74267 -12.61439 -12.41132 -12.34604 -12.12602 -12.07011 -11.48807 -11.43530 -11.31186 -11.04998 -10.91907 -10.80378 -10.46095 -10.41833 -10.08932 -9.97119 -9.43201 -9.04412 -8.79996 -8.50118 -7.49680 -6.42717 -4.09172 -3.85644 -2.44823 1.28303 1.48098 1.62325 2.64281 3.16081 3.26522 3.29972 3.34808 3.44214 3.57572 3.94805 4.11131 4.45310 4.63069 4.65218 4.97411 5.25089 5.31932 5.33433 5.53299 5.59156 5.68802 5.98441 6.07714 6.27196 6.64074 6.75696 6.93474 7.84703 8.44898 8.80434 9.37673 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 -0.454 6.454 2 C 0.469 3.531 3 C 0.357 3.643 4 F -0.001 7.001 5 F -0.286 7.286 6 F -0.197 7.197 7 F -0.200 7.200 8 F -0.076 7.076 9 N -0.690 5.690 10 C 0.124 3.876 11 H 0.118 0.882 12 C -0.156 4.156 13 C 0.126 3.874 14 H 0.115 0.885 15 N -0.720 5.720 16 C 0.608 3.392 17 O -0.505 6.505 18 C -0.057 4.057 19 N -0.498 5.498 20 S 0.396 5.604 21 N -0.598 5.598 22 C 0.384 3.616 23 O -0.659 6.659 24 C -0.156 4.156 25 H 0.185 0.815 26 H 0.178 0.822 27 H 0.412 0.588 28 H 0.104 0.896 29 H 0.082 0.918 30 H 0.406 0.594 31 H 0.083 0.917 32 H 0.107 0.893 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.753 14.644 4.681 18.761 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 -0.325 6.325 2 C 0.251 3.749 3 C 0.309 3.691 4 F -0.001 7.001 5 F -0.283 7.283 6 F -0.193 7.193 7 F -0.198 7.198 8 F -0.075 7.075 9 N -0.344 5.344 10 C 0.020 3.980 11 H 0.136 0.864 12 C -0.195 4.195 13 C 0.020 3.980 14 H 0.132 0.868 15 N -0.374 5.374 16 C 0.391 3.609 17 O -0.377 6.377 18 C -0.249 4.249 19 N -0.345 5.345 20 S 0.435 5.565 21 N -0.474 5.474 22 C 0.166 3.834 23 O -0.567 6.567 24 C -0.196 4.196 25 H 0.203 0.797 26 H 0.195 0.805 27 H 0.248 0.752 28 H 0.122 0.878 29 H 0.100 0.900 30 H 0.242 0.758 31 H 0.102 0.898 32 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges -11.324 13.682 4.439 18.307 hybrid contribution 0.280 1.700 0.241 1.740 sum -11.044 15.383 4.680 19.507 Atomic orbital electron populations 1.91044 1.12263 1.84960 1.44268 1.20280 0.90013 0.84713 0.79914 1.30995 0.69168 0.58405 1.10529 1.99968 1.25108 1.87353 1.87692 1.99927 1.58833 1.71651 1.97934 1.99916 1.95809 1.99494 1.24129 1.99916 1.45127 1.88247 1.86524 1.99948 1.80923 1.72949 1.53684 1.45438 1.10888 1.03346 1.74694 1.21972 0.97300 0.80212 0.98483 0.86422 1.23878 0.98885 0.99467 0.97318 1.22528 0.98366 0.83382 0.93759 0.86765 1.45798 1.08937 1.10121 1.72563 1.17093 0.82910 0.84593 0.76352 1.90790 1.34986 1.63615 1.48295 1.22859 0.90850 0.96918 1.14266 1.72073 1.35256 1.10503 1.16714 1.81506 1.03737 1.11121 1.60095 1.77549 1.05525 1.20288 1.44007 1.20863 0.92303 0.85562 0.84648 1.93940 1.21790 1.72161 1.68764 1.23997 1.00237 0.96728 0.98644 0.79739 0.80470 0.75154 0.87807 0.89965 0.75842 0.89813 0.87467 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 428. 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 -0.45 -4.68 12.08 5.55 0.07 -4.61 16 2 C 0.47 2.38 7.15 -10.98 -0.08 2.30 16 3 C 0.36 0.93 5.47 36.01 0.20 1.13 16 4 F 0.00 -0.02 16.66 2.25 0.04 0.02 16 5 F -0.29 -3.47 15.87 2.25 0.04 -3.43 16 6 F -0.20 -2.66 13.72 2.25 0.03 -2.62 16 7 F -0.20 -2.37 15.88 2.25 0.04 -2.34 16 8 F -0.08 -0.94 13.70 2.25 0.03 -0.91 16 9 N -0.69 -2.25 5.26 -53.02 -0.28 -2.53 16 10 C 0.12 0.71 4.30 -67.12 -0.29 0.42 16 11 H 0.12 0.75 7.50 -51.93 -0.39 0.36 16 12 C -0.16 -1.11 7.63 -25.92 -0.20 -1.31 16 13 C 0.13 1.27 4.13 -66.98 -0.28 1.00 16 14 H 0.11 1.22 7.46 -51.93 -0.39 0.83 16 15 N -0.72 -10.67 5.36 -53.93 -0.29 -10.95 16 16 C 0.61 13.24 7.81 -12.48 -0.10 13.14 16 17 O -0.51 -12.68 15.32 -13.01 -0.20 -12.88 16 18 C -0.06 -1.41 6.69 -83.92 -0.56 -1.97 16 19 N -0.50 -10.69 10.83 24.01 0.26 -10.43 16 20 S 0.40 8.39 24.20 -107.50 -2.60 5.79 16 21 N -0.60 -16.62 12.18 28.49 0.35 -16.28 16 22 C 0.38 11.52 8.19 -17.49 -0.14 11.38 16 23 O -0.66 -23.10 17.64 -37.37 -0.66 -23.76 16 24 C -0.16 -1.13 7.64 -25.77 -0.20 -1.33 16 25 H 0.19 -0.42 7.65 -51.92 -0.40 -0.81 16 26 H 0.18 -0.33 7.65 -51.93 -0.40 -0.73 16 27 H 0.41 0.08 8.71 -40.82 -0.36 -0.27 16 28 H 0.10 0.70 8.12 -51.93 -0.42 0.28 16 29 H 0.08 0.58 8.14 -51.93 -0.42 0.16 16 30 H 0.41 5.43 8.22 -40.82 -0.34 5.10 16 31 H 0.08 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.11 0.79 8.14 -51.93 -0.42 0.37 16 LS Contribution 317.43 15.07 4.78 4.78 Total: -1.00 -45.98 317.43 -4.00 -49.97 By element: Atomic # 1 Polarization: 9.38 SS G_CDS: -3.95 Total: 5.43 kcal Atomic # 6 Polarization: 26.39 SS G_CDS: -1.64 Total: 24.75 kcal Atomic # 7 Polarization: -40.23 SS G_CDS: 0.04 Total: -40.19 kcal Atomic # 8 Polarization: -40.46 SS G_CDS: -0.79 Total: -41.25 kcal Atomic # 9 Polarization: -9.46 SS G_CDS: 0.17 Total: -9.29 kcal Atomic # 16 Polarization: 8.39 SS G_CDS: -2.60 Total: 5.79 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -45.98 -4.00 -49.97 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 349.356 kcal (2) G-P(sol) polarization free energy of solvation -45.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 303.377 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.995 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.974 kcal (6) G-S(sol) free energy of system = (1) + (5) 299.382 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.93 seconds