Wall clock time and date at job start Mon Jan 13 2020 19:03:15 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 1.53006 * 109.46987 * 2 1 4 4 N 1.46495 * 109.47097 * 174.31881 * 3 2 1 5 5 C 1.46498 * 120.00377 * 86.13171 * 4 3 2 6 6 C 1.52999 * 109.47275 * 305.51408 * 5 4 3 7 7 C 1.50704 * 109.46660 * 65.51167 * 5 4 3 8 8 O 1.21915 * 120.00291 * 0.02562 * 7 5 4 9 9 O 1.21925 * 119.99679 * 180.02562 * 7 5 4 10 10 S 1.65599 * 119.99756 * 266.13235 * 4 3 2 11 11 O 1.42100 * 106.40425 * 203.54035 * 10 4 3 12 12 O 1.42104 * 106.40333 * 336.46284 * 10 4 3 13 13 C 1.76208 * 107.21836 * 90.00110 * 10 4 3 14 14 C 1.38237 * 119.99864 * 270.27455 * 13 10 4 15 15 C 1.38238 * 119.99607 * 180.02562 * 14 13 10 16 16 C 1.38230 * 120.00096 * 359.97354 * 15 14 13 17 Xx 1.80997 * 119.99851 * 179.97438 * 16 15 14 18 17 F 8.14930 * 116.07444 * 141.84317 * 2 1 3 19 18 F 1.60997 * 90.00093 * 135.00240 * 17 16 15 20 19 F 1.61005 * 90.00320 * 315.00291 * 17 16 15 21 20 F 1.60999 * 90.00418 * 225.00428 * 17 16 15 22 21 F 1.61000 * 89.99995 * 45.00146 * 17 16 15 23 22 C 1.38234 * 120.00379 * 359.95964 * 16 15 14 24 23 C 1.38231 * 120.00073 * 90.00095 * 13 10 4 25 24 H 1.09003 * 109.47034 * 180.02562 * 1 2 3 26 25 H 1.08994 * 109.47474 * 300.00314 * 1 2 3 27 26 H 1.09000 * 109.47147 * 60.00817 * 1 2 3 28 27 H 1.09005 * 109.46986 * 119.99632 * 2 1 3 29 28 H 1.08994 * 109.47474 * 239.99686 * 2 1 3 30 29 H 1.09001 * 109.46818 * 294.31882 * 3 2 1 31 30 H 1.08995 * 109.46673 * 54.31083 * 3 2 1 32 31 H 1.09003 * 109.47165 * 185.50706 * 5 4 3 33 32 H 1.09001 * 109.46883 * 66.96424 * 6 5 4 34 33 H 1.08998 * 109.47453 * 186.96667 * 6 5 4 35 34 H 1.09002 * 109.47016 * 306.96781 * 6 5 4 36 35 H 1.08000 * 119.99945 * 359.97438 * 14 13 10 37 36 H 1.08003 * 119.99744 * 179.97438 * 15 14 13 38 37 H 1.07994 * 120.00597 * 180.02562 * 23 16 15 39 38 H 1.08003 * 119.99746 * 0.20413 * 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 2.0400 1.4426 0.0000 4 7 3.4985 1.4449 0.1367 5 6 4.3459 1.3187 -1.0516 6 6 3.9483 0.0634 -1.8307 7 6 4.1661 2.5316 -1.9278 8 8 3.4015 3.4193 -1.5905 9 8 4.7854 2.6252 -2.9739 10 16 4.1895 1.5900 1.6347 11 8 5.4968 2.1059 1.4253 12 8 3.2254 2.2279 2.4612 13 6 4.3940 -0.0388 2.2749 14 6 3.3839 -0.6215 3.0173 15 6 3.5446 -1.8992 3.5200 16 6 4.7150 -2.5943 3.2797 17 9 5.1119 -5.7558 4.5223 18 9 5.5105 -4.7523 2.5192 19 9 4.3407 -3.7817 5.3579 20 9 6.4139 -3.8890 4.4226 21 9 3.4374 -4.6450 3.4545 22 6 5.7245 -2.0122 2.5361 23 6 5.5621 -0.7362 2.0299 24 1 -0.3633 -1.0277 0.0005 25 1 -0.3634 0.5138 0.8899 26 1 -0.3633 0.5137 -0.8901 27 1 1.8933 -0.5138 0.8901 28 1 1.8934 -0.5138 -0.8899 29 1 1.7621 1.9261 -0.9365 30 1 1.5958 1.9849 0.8346 31 1 5.3897 1.2420 -0.7471 32 1 2.9465 0.1923 -2.2406 33 1 4.6555 -0.0988 -2.6440 34 1 3.9593 -0.7977 -1.1624 35 1 2.4697 -0.0782 3.2054 36 1 2.7557 -2.3543 4.1004 37 1 6.6387 -2.5554 2.3480 38 1 6.3507 -0.2813 1.4488 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300008032771.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:03:15 Heat of formation + Delta-G solvation = 206.535291 kcal Electronic energy + Delta-G solvation = -35138.650595 eV Core-core repulsion = 29311.860217 eV Total energy + Delta-G solvation = -5826.790379 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 11.11 seconds Orbital eigenvalues (eV) -43.54211 -43.49989 -42.87371 -42.66824 -42.55539 -40.41602 -38.23681 -37.37500 -35.94708 -35.85437 -32.85324 -32.42438 -32.40616 -32.05597 -29.77119 -25.93687 -24.03362 -23.74399 -22.79319 -21.44249 -19.59552 -18.68176 -17.72132 -17.56085 -16.72359 -15.93280 -15.65607 -15.51629 -14.82128 -14.80374 -14.63970 -14.55500 -14.32389 -14.04617 -13.93346 -13.69856 -13.59613 -13.38748 -13.31181 -13.25551 -13.03233 -12.92666 -12.75672 -12.59693 -12.54711 -12.48880 -12.34315 -12.25526 -12.15333 -12.05172 -11.79383 -11.75205 -11.63931 -11.54199 -11.46046 -11.32748 -11.31964 -11.12447 -10.73043 -10.45683 -10.33465 -10.16294 -10.04542 -9.14625 -7.78370 -7.65801 -7.05289 -4.19695 -3.83951 -2.56635 -0.55989 -0.02005 0.24788 2.11378 3.00276 3.24946 3.45311 3.64242 3.68137 4.03384 4.45236 4.49511 4.51379 4.80228 4.82802 4.88242 5.07863 5.12724 5.14902 5.31558 5.34952 5.43273 5.72305 5.79736 5.84765 5.92815 5.97270 6.06981 6.15743 6.33034 6.49406 6.58380 6.61516 6.82861 6.98325 10.37150 10.75231 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014642 B = 0.003554 C = 0.003463 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1911.872484 B = 7875.574476 C = 8083.574785 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.157 4.157 3 C 0.119 3.881 4 N -0.946 5.946 5 C 0.070 3.930 6 C -0.140 4.140 7 C 0.495 3.505 8 O -0.679 6.679 9 O -0.689 6.689 10 S 2.679 3.321 11 O -0.937 6.937 12 O -0.943 6.943 13 C -0.670 4.670 14 C 0.031 3.969 15 C -0.130 4.130 16 C 0.408 3.592 17 F -0.012 7.012 18 F -0.220 7.220 19 F -0.238 7.238 20 F -0.183 7.183 21 F -0.121 7.121 22 C -0.129 4.129 23 C 0.034 3.966 24 H 0.053 0.947 25 H 0.056 0.944 26 H 0.060 0.940 27 H 0.049 0.951 28 H 0.078 0.922 29 H 0.107 0.893 30 H 0.086 0.914 31 H 0.093 0.907 32 H 0.059 0.941 33 H 0.070 0.930 34 H 0.044 0.956 35 H 0.191 0.809 36 H 0.186 0.814 37 H 0.188 0.812 38 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.328 -11.011 10.564 15.618 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 -0.208 4.208 2 C -0.196 4.196 3 C -0.007 4.007 4 N -0.786 5.786 5 C -0.038 4.038 6 C -0.199 4.199 7 C 0.328 3.672 8 O -0.593 6.593 9 O -0.604 6.604 10 S 2.762 3.238 11 O -0.927 6.927 12 O -0.933 6.933 13 C -0.749 4.749 14 C 0.013 3.987 15 C -0.148 4.148 16 C 0.401 3.599 17 F -0.012 7.012 18 F -0.217 7.217 19 F -0.236 7.236 20 F -0.181 7.181 21 F -0.120 7.120 22 C -0.147 4.147 23 C 0.016 3.984 24 H 0.072 0.928 25 H 0.075 0.925 26 H 0.079 0.921 27 H 0.068 0.932 28 H 0.096 0.904 29 H 0.125 0.875 30 H 0.105 0.895 31 H 0.111 0.889 32 H 0.078 0.922 33 H 0.089 0.911 34 H 0.063 0.937 35 H 0.208 0.792 36 H 0.203 0.797 37 H 0.205 0.795 38 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -3.116 -9.937 10.759 14.974 hybrid contribution 0.266 -2.564 0.802 2.700 sum -2.850 -12.502 11.561 17.265 Atomic orbital electron populations 1.21699 0.95163 1.01512 1.02423 1.22357 0.96503 0.98358 1.02422 1.21484 0.77635 0.95378 1.06174 1.56962 1.14530 1.86992 1.20080 1.22603 0.92890 1.01919 0.86412 1.21973 1.02597 0.95390 0.99946 1.18206 0.81296 0.83890 0.83799 1.90634 1.46301 1.43640 1.78756 1.90689 1.57185 1.83199 1.29369 1.03000 0.74183 0.73349 0.73281 1.93616 1.38759 1.75175 1.85134 1.93571 1.61397 1.70936 1.67433 1.32560 1.01006 1.29784 1.11546 1.21276 0.99024 0.88419 0.89973 1.21991 0.97128 0.92256 1.03472 1.27128 0.95011 0.46280 0.91532 1.99967 1.84713 1.17929 1.98559 1.99928 1.39788 1.96641 1.85390 1.99926 1.94501 1.84287 1.44843 1.99916 1.83646 1.35917 1.98656 1.99955 1.86708 1.90568 1.34813 1.21993 1.01308 0.93912 0.97526 1.21327 0.96563 0.87509 0.93050 0.92798 0.92491 0.92136 0.93193 0.90369 0.87502 0.89537 0.88921 0.92159 0.91130 0.93676 0.79236 0.79717 0.79528 0.79187 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 215. 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 -1.46 9.91 37.16 0.37 -1.09 16 2 C -0.16 -1.79 5.80 -26.73 -0.16 -1.94 16 3 C 0.12 1.85 4.72 -4.04 -0.02 1.83 16 4 N -0.95 -16.30 2.44 -108.53 -0.27 -16.57 16 5 C 0.07 1.42 3.07 -69.08 -0.21 1.21 16 6 C -0.14 -2.33 7.62 37.16 0.28 -2.05 16 7 C 0.50 14.26 7.15 36.01 0.26 14.52 16 8 O -0.68 -21.24 15.80 -20.22 -0.32 -21.56 16 9 O -0.69 -22.39 17.87 -20.23 -0.36 -22.75 16 10 S 2.68 40.35 5.68 -107.50 -0.61 39.74 16 11 O -0.94 -16.88 15.91 -57.17 -0.91 -17.79 16 12 O -0.94 -15.16 15.85 -57.17 -0.91 -16.07 16 13 C -0.67 -6.67 5.97 -39.58 -0.24 -6.91 16 14 C 0.03 0.24 8.23 -39.58 -0.33 -0.08 16 15 C -0.13 -1.03 8.62 -39.58 -0.34 -1.38 16 16 C 0.41 4.19 4.82 -39.59 -0.19 4.00 16 17 F -0.01 -0.19 16.66 2.25 0.04 -0.16 16 18 F -0.22 -3.37 15.31 2.25 0.03 -3.33 16 19 F -0.24 -3.64 15.32 2.25 0.03 -3.61 16 20 F -0.18 -2.81 15.32 2.25 0.03 -2.78 16 21 F -0.12 -1.72 15.31 2.25 0.03 -1.69 16 22 C -0.13 -1.10 8.62 -39.58 -0.34 -1.45 16 23 C 0.03 0.29 9.52 -39.58 -0.38 -0.09 16 24 H 0.05 0.45 8.14 -51.93 -0.42 0.03 16 25 H 0.06 0.50 8.14 -51.93 -0.42 0.08 16 26 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 27 H 0.05 0.45 6.79 -51.93 -0.35 0.10 16 28 H 0.08 0.92 5.20 -51.93 -0.27 0.65 16 29 H 0.11 2.02 6.68 -51.93 -0.35 1.67 16 30 H 0.09 1.26 6.94 -51.93 -0.36 0.90 16 31 H 0.09 1.77 7.02 -51.93 -0.36 1.41 16 32 H 0.06 1.02 6.65 -51.93 -0.35 0.67 16 33 H 0.07 1.21 8.14 -51.93 -0.42 0.79 16 34 H 0.04 0.56 7.74 -51.93 -0.40 0.16 16 35 H 0.19 1.04 7.62 -52.49 -0.40 0.64 16 36 H 0.19 1.15 7.40 -52.48 -0.39 0.76 16 37 H 0.19 1.35 7.40 -52.49 -0.39 0.96 16 38 H 0.19 1.31 7.62 -52.48 -0.40 0.91 16 LS Contribution 345.15 15.07 5.20 5.20 Total: -1.00 -39.87 345.15 -5.00 -44.87 By element: Atomic # 1 Polarization: 15.63 SS G_CDS: -5.71 Total: 9.92 kcal Atomic # 6 Polarization: 7.87 SS G_CDS: -1.29 Total: 6.58 kcal Atomic # 7 Polarization: -16.30 SS G_CDS: -0.27 Total: -16.57 kcal Atomic # 8 Polarization: -75.68 SS G_CDS: -2.50 Total: -78.18 kcal Atomic # 9 Polarization: -11.74 SS G_CDS: 0.18 Total: -11.56 kcal Atomic # 16 Polarization: 40.35 SS G_CDS: -0.61 Total: 39.74 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -39.87 -5.00 -44.87 kcal The number of atoms in the molecule is 38 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. REAL300008032771.mol2 39 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 251.403 kcal (2) G-P(sol) polarization free energy of solvation -39.873 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.530 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.995 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.868 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.535 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.11 seconds