Wall clock time and date at job start Mon Jan 13 2020 20:24:49 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 1.53006 * 1 3 3 C 1.53003 * 117.49788 * 2 1 4 4 H 1.08994 * 117.49850 * 214.97856 * 3 2 1 5 5 C 1.52996 * 117.49867 * 359.97438 * 3 2 1 6 6 C 1.52995 * 117.49812 * 68.62078 * 2 1 3 7 7 N 1.46500 * 117.50002 * 145.01929 * 6 2 1 8 8 S 1.65604 * 120.00258 * 123.01561 * 7 6 2 9 9 O 1.42101 * 106.40467 * 177.02917 * 8 7 6 10 10 O 1.42102 * 106.40118 * 309.95273 * 8 7 6 11 11 C 1.76205 * 107.21155 * 63.49059 * 8 7 6 12 12 C 1.38209 * 119.99772 * 270.26971 * 11 8 7 13 13 C 1.38257 * 119.99645 * 180.02562 * 12 11 8 14 14 C 1.38214 * 120.00340 * 359.97438 * 13 12 11 15 15 C 1.38253 * 119.99643 * 359.97420 * 14 13 12 16 Xx 1.81007 * 119.99862 * 179.97438 * 15 14 13 17 16 F 9.66432 * 114.45114 * 80.72886 * 2 1 3 18 17 F 1.61003 * 89.99816 * 315.00227 * 16 15 14 19 18 F 1.61001 * 89.99919 * 135.00457 * 16 15 14 20 19 F 1.61000 * 89.99858 * 45.00291 * 16 15 14 21 20 F 1.61007 * 89.99877 * 225.00352 * 16 15 14 22 21 C 1.38211 * 120.00201 * 359.82116 * 15 14 13 23 22 C 1.50702 * 117.50129 * 0.02562 * 6 2 1 24 23 O 1.21930 * 119.99761 * 352.53857 * 23 6 2 25 24 O 1.21922 * 120.00443 * 172.54255 * 23 6 2 26 25 H 1.09000 * 109.46815 * 352.83330 * 1 2 3 27 26 H 1.09002 * 109.46718 * 112.82791 * 1 2 3 28 27 H 1.08993 * 109.46991 * 232.83498 * 1 2 3 29 28 H 1.09005 * 115.54894 * 214.29553 * 2 1 3 30 29 H 1.09004 * 109.47538 * 53.28624 * 5 3 2 31 30 H 1.09007 * 109.47476 * 173.28778 * 5 3 2 32 31 H 1.09004 * 109.46860 * 293.28364 * 5 3 2 33 32 H 0.97003 * 120.00050 * 303.02753 * 7 6 2 34 33 H 1.07999 * 120.00360 * 359.97438 * 12 11 8 35 34 H 1.08009 * 120.00223 * 179.97438 * 13 12 11 36 35 H 1.08001 * 120.00411 * 179.97438 * 14 13 12 37 36 H 1.08001 * 120.00047 * 180.02562 * 22 15 14 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 1.5301 0.0000 0.0000 3 6 2.2365 1.3572 0.0000 4 1 3.1715 1.4378 -0.5542 5 6 1.3589 2.6104 -0.0006 6 6 2.2365 0.4947 1.2637 7 7 3.4932 -0.1595 1.6363 8 16 4.8729 0.7387 1.8155 9 8 5.8857 -0.1622 2.2419 10 8 4.9859 1.5382 0.6461 11 6 4.6006 1.8512 3.1545 12 6 4.0578 3.0997 2.9161 13 6 3.8446 3.9728 3.9668 14 6 4.1738 3.5969 5.2554 15 6 4.7158 2.3476 5.4939 16 9 5.5303 1.4173 8.6826 17 9 5.8349 3.2912 7.4241 18 9 4.4605 0.4200 6.9387 19 9 3.7432 2.4384 7.7107 20 9 6.5521 1.2729 6.6521 21 6 4.9250 1.4732 4.4442 22 6 1.3721 0.9442 2.4135 23 8 0.1647 1.0346 2.2694 24 8 1.8800 1.2175 3.4876 25 1 -0.3633 1.0196 0.1282 26 1 -0.3633 -0.3987 -0.9472 27 1 -0.3633 -0.6208 0.8189 28 1 2.0002 -0.8125 -0.5541 29 1 0.6469 2.5558 0.8229 30 1 1.9864 3.4936 0.1196 31 1 0.8181 2.6748 -0.9449 32 1 3.5173 -1.1188 1.7778 33 1 3.8009 3.3936 1.9092 34 1 3.4208 4.9486 3.7805 35 1 4.0077 4.2791 6.0761 36 1 5.3481 0.4971 4.6306 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. 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 REAL300008266671.mol2 37 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 20:24:49 Heat of formation + Delta-G solvation = 239.804457 kcal Electronic energy + Delta-G solvation = -35310.561302 eV Core-core repulsion = 29512.525061 eV Total energy + Delta-G solvation = -5798.036241 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 9.42 seconds Orbital eigenvalues (eV) -43.38086 -43.10887 -42.28594 -42.15350 -41.55082 -39.81605 -39.19945 -37.19789 -35.94868 -35.78622 -33.32396 -32.05288 -31.92272 -31.32754 -28.65228 -26.55527 -23.90669 -22.96620 -22.41628 -19.71282 -19.04546 -18.25566 -17.70820 -17.15392 -16.53711 -16.36465 -16.00765 -14.93859 -14.65522 -14.32690 -14.02174 -13.85532 -13.79711 -13.69474 -13.57744 -13.48726 -13.12390 -13.06466 -12.99071 -12.78098 -12.59559 -12.39504 -12.25689 -12.18958 -12.11329 -12.09651 -12.01929 -11.88508 -11.80498 -11.77234 -11.54305 -11.52423 -11.35951 -11.25074 -11.02862 -10.38835 -10.25193 -10.10259 -9.99769 -9.75217 -9.42655 -9.41419 -9.12384 -7.82333 -7.76473 -7.21838 -3.99651 -3.06504 -2.03054 0.10212 0.49062 0.56448 2.69597 3.01724 3.69983 3.84610 3.97131 3.99223 4.34256 4.46340 4.58527 4.79385 5.04425 5.10583 5.21790 5.33042 5.34472 5.51083 5.53933 5.60770 5.85444 5.91673 5.98789 6.17733 6.24592 6.42303 6.46609 6.54254 6.58401 6.76432 6.94990 7.21883 7.30676 10.19231 10.60126 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.015056 B = 0.004427 C = 0.004119 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.271379 B = 6322.843550 C = 6795.806875 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.101 4.101 2 C -0.122 4.122 3 C -0.145 4.145 4 H 0.121 0.879 5 C -0.135 4.135 6 C 0.023 3.977 7 N -1.057 6.057 8 S 2.703 3.297 9 O -0.957 6.957 10 O -0.945 6.945 11 C -0.601 4.601 12 C 0.033 3.967 13 C -0.085 4.085 14 C -0.054 4.054 15 C 0.311 3.689 16 F -0.125 7.125 17 F -0.082 7.082 18 F -0.173 7.173 19 F -0.096 7.096 20 F -0.298 7.298 21 C 0.017 3.983 22 C 0.524 3.476 23 O -0.666 6.666 24 O -0.679 6.679 25 H 0.076 0.924 26 H 0.031 0.969 27 H 0.064 0.936 28 H 0.096 0.904 29 H 0.090 0.910 30 H 0.049 0.951 31 H 0.057 0.943 32 H 0.417 0.583 33 H 0.169 0.831 34 H 0.179 0.821 35 H 0.176 0.824 36 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.902 6.564 -5.962 9.688 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 -0.158 4.158 2 C -0.143 4.143 3 C -0.165 4.165 4 H 0.139 0.861 5 C -0.192 4.192 6 C -0.069 4.069 7 N -0.817 5.817 8 S 2.788 3.212 9 O -0.947 6.947 10 O -0.935 6.935 11 C -0.683 4.683 12 C 0.014 3.986 13 C -0.103 4.103 14 C -0.072 4.072 15 C 0.301 3.699 16 F -0.125 7.125 17 F -0.080 7.080 18 F -0.170 7.170 19 F -0.093 7.093 20 F -0.293 7.293 21 C -0.002 4.002 22 C 0.356 3.644 23 O -0.580 6.580 24 O -0.594 6.594 25 H 0.095 0.905 26 H 0.050 0.950 27 H 0.083 0.917 28 H 0.114 0.886 29 H 0.109 0.891 30 H 0.068 0.932 31 H 0.076 0.924 32 H 0.253 0.747 33 H 0.187 0.813 34 H 0.196 0.804 35 H 0.194 0.806 36 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 4.419 6.830 -6.082 10.157 hybrid contribution 0.137 -0.875 1.657 1.879 sum 4.556 5.954 -4.425 8.706 Atomic orbital electron populations 1.21306 0.91349 1.04203 0.98949 1.22526 0.96627 0.96686 0.98444 1.22999 1.01965 0.92877 0.98623 0.86140 1.21535 0.99724 0.94464 1.03451 1.23701 0.87297 1.02130 0.93768 1.54405 1.23759 1.18874 1.84671 1.01989 0.72351 0.73295 0.73553 1.93614 1.55345 1.62807 1.82974 1.93582 1.85810 1.70763 1.43334 1.31562 1.12473 1.13553 1.10737 1.21382 0.85441 0.89935 1.01838 1.21421 1.00116 1.01909 0.86837 1.21923 0.94064 0.92119 0.99123 1.27017 1.03984 0.92628 0.46313 1.99971 1.99155 1.96449 1.16955 1.99926 1.42472 1.67551 1.98046 1.99918 1.59505 1.66620 1.90970 1.99939 1.36561 1.86154 1.86687 1.99937 1.62309 1.96759 1.70335 1.21263 0.91595 1.01481 0.85856 1.17414 0.85590 0.77405 0.83959 1.90676 1.17207 1.63877 1.86196 1.90659 1.78738 1.61025 1.29009 0.90500 0.95039 0.91680 0.88622 0.89135 0.93176 0.92405 0.74675 0.81330 0.80434 0.80635 0.79930 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 188. 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 -0.10 -1.83 8.28 37.16 0.31 -1.52 16 2 C -0.12 -2.15 6.33 -90.62 -0.57 -2.73 16 3 C -0.15 -2.50 5.52 -90.62 -0.50 -3.00 16 4 H 0.12 1.96 6.32 -51.93 -0.33 1.63 16 5 C -0.13 -2.18 8.56 37.16 0.32 -1.86 16 6 C 0.02 0.45 2.71 -132.97 -0.36 0.09 16 7 N -1.06 -18.33 5.76 -0.40 0.00 -18.33 16 8 S 2.70 44.26 5.73 -107.50 -0.62 43.65 16 9 O -0.96 -17.04 17.28 -57.17 -0.99 -18.03 16 10 O -0.94 -15.40 14.63 -57.17 -0.84 -16.23 16 11 C -0.60 -9.73 4.21 -39.59 -0.17 -9.89 16 12 C 0.03 0.45 8.58 -39.58 -0.34 0.11 16 13 C -0.08 -0.94 10.05 -39.58 -0.40 -1.33 16 14 C -0.05 -0.69 8.62 -39.58 -0.34 -1.04 16 15 C 0.31 5.31 4.82 -39.59 -0.19 5.12 16 16 F -0.13 -2.84 16.66 2.25 0.04 -2.80 16 17 F -0.08 -1.48 15.32 2.25 0.03 -1.44 16 18 F -0.17 -4.00 15.30 2.25 0.03 -3.97 16 19 F -0.10 -1.90 15.31 2.25 0.03 -1.87 16 20 F -0.30 -6.66 15.32 2.25 0.03 -6.62 16 21 C 0.02 0.30 8.09 -39.58 -0.32 -0.02 16 22 C 0.52 13.08 6.72 36.01 0.24 13.32 16 23 O -0.67 -18.32 12.66 -20.23 -0.26 -18.58 16 24 O -0.68 -17.88 15.01 -20.23 -0.30 -18.19 16 25 H 0.08 1.48 5.07 -51.93 -0.26 1.22 16 26 H 0.03 0.47 8.14 -51.93 -0.42 0.04 16 27 H 0.06 1.32 7.37 -51.93 -0.38 0.94 16 28 H 0.10 1.47 8.14 -51.93 -0.42 1.05 16 29 H 0.09 1.77 4.79 -51.93 -0.25 1.52 16 30 H 0.05 0.69 8.14 -51.92 -0.42 0.26 16 31 H 0.06 0.82 8.14 -51.93 -0.42 0.39 16 32 H 0.42 6.38 8.96 -34.47 -0.31 6.07 16 33 H 0.17 1.96 7.62 -52.49 -0.40 1.56 16 34 H 0.18 1.13 8.06 -52.48 -0.42 0.71 16 35 H 0.18 1.73 7.40 -52.49 -0.39 1.34 16 36 H 0.18 3.24 6.96 -52.49 -0.37 2.88 16 LS Contribution 326.61 15.07 4.92 4.92 Total: -1.00 -35.60 326.61 -5.03 -40.62 By element: Atomic # 1 Polarization: 24.42 SS G_CDS: -4.80 Total: 19.62 kcal Atomic # 6 Polarization: -0.43 SS G_CDS: -2.32 Total: -2.75 kcal Atomic # 7 Polarization: -18.33 SS G_CDS: 0.00 Total: -18.33 kcal Atomic # 8 Polarization: -68.65 SS G_CDS: -2.38 Total: -71.03 kcal Atomic # 9 Polarization: -16.88 SS G_CDS: 0.18 Total: -16.71 kcal Atomic # 16 Polarization: 44.26 SS G_CDS: -0.62 Total: 43.65 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -35.60 -5.03 -40.62 kcal The number of atoms in the molecule is 36 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. REAL300008266671.mol2 37 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 280.427 kcal (2) G-P(sol) polarization free energy of solvation -35.595 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.832 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.028 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.623 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.804 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.42 seconds