Wall clock time and date at job start Mon Jan 13 2020 20:57:58 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 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 C 1.52997 * 109.47127 * 239.99836 * 2 1 3 6 6 H 1.09002 * 109.47153 * 180.02562 * 5 2 1 7 7 N 1.46500 * 109.47007 * 60.00219 * 5 2 1 8 8 S 1.65602 * 119.99755 * 144.99922 * 7 5 2 9 9 O 1.42105 * 106.40042 * 178.54217 * 8 7 5 10 10 O 1.42095 * 106.40118 * 311.45672 * 8 7 5 11 11 C 1.76195 * 107.21968 * 65.00346 * 8 7 5 12 12 C 1.38213 * 119.99535 * 270.27459 * 11 8 7 13 13 C 1.38259 * 119.99687 * 180.02562 * 12 11 8 14 14 C 1.38215 * 120.00322 * 359.97404 * 13 12 11 15 15 C 1.38259 * 119.99722 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.99903 * 179.97438 * 15 14 13 17 16 F 9.48035 * 79.13861 * 239.81779 * 2 1 3 18 17 F 1.61003 * 89.99842 * 314.99943 * 16 15 14 19 18 F 1.60995 * 89.99924 * 134.99955 * 16 15 14 20 19 F 1.61000 * 89.99892 * 45.00228 * 16 15 14 21 20 F 1.61000 * 90.00108 * 225.00228 * 16 15 14 22 21 C 1.38210 * 119.99903 * 359.81986 * 15 14 13 23 22 C 1.50701 * 109.47212 * 300.00129 * 5 2 1 24 23 O 1.21925 * 119.99812 * 89.99951 * 23 5 2 25 24 O 1.21916 * 119.99879 * 269.99804 * 23 5 2 26 25 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 29 28 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 30 29 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 31 30 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 32 31 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 33 32 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 34 33 H 1.09000 * 109.47486 * 299.99829 * 4 2 1 35 34 H 0.96996 * 119.99989 * 324.99972 * 7 5 2 36 35 H 1.08002 * 120.00640 * 359.97020 * 12 11 8 37 36 H 1.08004 * 119.99831 * 179.97438 * 13 12 11 38 37 H 1.07992 * 120.00274 * 179.97438 * 14 13 12 39 38 H 1.08004 * 119.99778 * 179.97438 * 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 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 2.0401 -0.7213 -1.2492 6 1 3.1301 -0.7217 -1.2490 7 7 1.5518 -0.0306 -2.4454 8 16 2.5013 0.0514 -3.7997 9 8 1.7419 0.7444 -4.7807 10 8 3.7844 0.4796 -3.3647 11 6 2.7017 -1.5942 -4.3966 12 6 3.7552 -2.3684 -3.9483 13 6 3.9128 -3.6595 -4.4171 14 6 3.0165 -4.1762 -5.3337 15 6 1.9620 -3.4021 -5.7813 16 9 -0.2564 -4.6809 -8.0483 17 9 2.0126 -4.6708 -7.8443 18 9 -0.4351 -3.4860 -6.1199 19 9 0.7178 -5.4492 -6.1407 20 9 0.8596 -2.7076 -7.8235 21 6 1.8021 -2.1129 -5.3094 22 6 1.5377 -2.1421 -1.2492 23 8 0.4724 -2.4120 -1.7772 24 8 2.1966 -3.0216 -0.7213 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.6767 1.9563 0.8900 29 1 3.1301 1.4425 0.0005 30 1 1.6767 1.9563 -0.8900 31 1 1.6767 -1.7489 1.2493 32 1 3.1300 -0.7217 1.2491 33 1 1.6766 -0.2074 2.1393 34 1 0.6723 0.3786 -2.4441 35 1 4.4559 -1.9646 -3.2324 36 1 4.7362 -4.2644 -4.0671 37 1 3.1398 -5.1845 -5.7002 38 1 0.9786 -1.5080 -5.6594 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 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 REAL300007629539.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 20:57:58 Heat of formation + Delta-G solvation = 196.717070 kcal Electronic energy + Delta-G solvation = -35803.711227 eV Core-core repulsion = 29976.495098 eV Total energy + Delta-G solvation = -5827.216129 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 22.30 seconds Orbital eigenvalues (eV) -43.12326 -43.06089 -42.38911 -42.25246 -42.08261 -39.97094 -38.81123 -37.24725 -35.92917 -35.80032 -33.11865 -32.29649 -32.16020 -31.48016 -26.90585 -26.78035 -25.69624 -23.99969 -23.06211 -19.63651 -19.22877 -18.21737 -18.07086 -17.36394 -16.55632 -16.37697 -15.60908 -14.93966 -14.70909 -14.53991 -14.22978 -14.14811 -13.92309 -13.79335 -13.50514 -13.46598 -13.26021 -13.04935 -12.95228 -12.83685 -12.72425 -12.59480 -12.37255 -12.22637 -12.16829 -12.14093 -12.06766 -12.04082 -11.97758 -11.90331 -11.75507 -11.71003 -11.48453 -11.33460 -11.14895 -10.99073 -10.69979 -10.41854 -10.32325 -10.21708 -10.12716 -9.82203 -9.79676 -9.62709 -7.86270 -7.71462 -7.10380 -3.73154 -3.42323 -2.09375 -0.05021 0.35574 0.42440 2.57795 3.01832 3.66235 3.72372 3.86517 4.27728 4.34350 4.42028 4.73988 4.83107 5.01255 5.20283 5.30527 5.34760 5.42594 5.44678 5.58401 5.76956 5.80270 5.96954 5.99567 6.07510 6.22119 6.27710 6.30978 6.34894 6.55260 6.58319 6.65777 6.93357 6.97207 7.35422 10.27962 10.66718 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014488 B = 0.004201 C = 0.003983 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1932.121252 B = 6663.190536 C = 7028.927697 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.055 4.055 3 C -0.141 4.141 4 C -0.136 4.136 5 C 0.079 3.921 6 H 0.084 0.916 7 N -1.075 6.075 8 S 2.697 3.303 9 O -0.952 6.952 10 O -0.943 6.943 11 C -0.624 4.624 12 C 0.007 3.993 13 C -0.079 4.079 14 C -0.060 4.060 15 C 0.351 3.649 16 F -0.022 7.022 17 F -0.203 7.203 18 F -0.099 7.099 19 F -0.215 7.215 20 F -0.245 7.245 21 C 0.000 4.000 22 C 0.485 3.515 23 O -0.674 6.674 24 O -0.688 6.688 25 H 0.049 0.951 26 H 0.073 0.927 27 H 0.045 0.955 28 H 0.051 0.949 29 H 0.055 0.945 30 H 0.052 0.948 31 H 0.072 0.928 32 H 0.052 0.948 33 H 0.047 0.953 34 H 0.420 0.580 35 H 0.177 0.823 36 H 0.183 0.817 37 H 0.183 0.817 38 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.909 4.547 -1.091 8.342 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 -0.195 4.195 2 C -0.057 4.057 3 C -0.198 4.198 4 C -0.194 4.194 5 C -0.030 4.030 6 H 0.102 0.898 7 N -0.839 5.839 8 S 2.780 3.220 9 O -0.942 6.942 10 O -0.932 6.932 11 C -0.705 4.705 12 C -0.012 4.012 13 C -0.097 4.097 14 C -0.078 4.078 15 C 0.343 3.657 16 F -0.022 7.022 17 F -0.202 7.202 18 F -0.098 7.098 19 F -0.212 7.212 20 F -0.242 7.242 21 C -0.019 4.019 22 C 0.318 3.682 23 O -0.589 6.589 24 O -0.603 6.603 25 H 0.068 0.932 26 H 0.092 0.908 27 H 0.064 0.936 28 H 0.070 0.930 29 H 0.074 0.926 30 H 0.071 0.929 31 H 0.091 0.909 32 H 0.071 0.929 33 H 0.066 0.934 34 H 0.257 0.743 35 H 0.194 0.806 36 H 0.200 0.800 37 H 0.200 0.800 38 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 7.319 4.753 -1.480 8.851 hybrid contribution -1.368 -0.910 -0.881 1.864 sum 5.951 3.843 -2.360 7.467 Atomic orbital electron populations 1.21845 0.94222 1.03401 1.00071 1.20437 0.96325 0.94527 0.94398 1.21911 1.01020 0.95739 1.01137 1.21802 1.00814 1.01599 0.95170 1.22796 0.98444 0.98622 0.83138 0.89814 1.55053 1.32765 1.69837 1.26227 1.02121 0.74180 0.72707 0.72983 1.93614 1.71308 1.69952 1.59334 1.93617 1.40270 1.77790 1.81565 1.31958 1.02156 1.28137 1.08239 1.21543 0.93692 0.92820 0.93115 1.21555 0.98337 0.95675 0.94129 1.22032 0.88229 1.03334 0.94193 1.26626 0.75902 0.88160 0.74974 1.99965 1.11349 1.96770 1.94128 1.99915 1.28814 1.97403 1.94042 1.99953 1.97809 1.34288 1.77762 1.99925 1.81036 1.40354 1.99870 1.99923 1.77034 1.81900 1.65364 1.21232 0.98592 0.90967 0.91109 1.18402 0.84807 0.85368 0.79673 1.90685 1.28373 1.84646 1.55180 1.90685 1.64731 1.48927 1.56001 0.93195 0.90828 0.93580 0.92963 0.92600 0.92878 0.90908 0.92850 0.93413 0.74300 0.80585 0.80010 0.79965 0.79582 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 430. 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 -0.14 -2.37 7.93 37.16 0.29 -2.07 16 2 C -0.05 -0.95 0.62 -154.51 -0.10 -1.04 16 3 C -0.14 -1.98 8.32 37.16 0.31 -1.67 16 4 C -0.14 -2.34 8.11 37.16 0.30 -2.03 16 5 C 0.08 1.54 2.05 -69.08 -0.14 1.40 16 6 H 0.08 1.56 7.50 -51.93 -0.39 1.17 16 7 N -1.07 -18.53 4.34 -5.88 -0.03 -18.56 16 8 S 2.70 43.10 5.72 -107.50 -0.61 42.48 16 9 O -0.95 -16.34 17.28 -57.17 -0.99 -17.33 16 10 O -0.94 -15.35 16.63 -57.17 -0.95 -16.30 16 11 C -0.62 -9.77 5.94 -39.58 -0.24 -10.00 16 12 C 0.01 0.09 9.52 -39.58 -0.38 -0.28 16 13 C -0.08 -0.87 10.05 -39.58 -0.40 -1.27 16 14 C -0.06 -0.79 8.62 -39.58 -0.34 -1.13 16 15 C 0.35 5.91 4.82 -39.58 -0.19 5.72 16 16 F -0.02 -0.47 16.66 2.25 0.04 -0.43 16 17 F -0.20 -3.94 15.32 2.25 0.03 -3.90 16 18 F -0.10 -2.12 15.30 2.25 0.03 -2.09 16 19 F -0.21 -4.48 15.31 2.25 0.03 -4.44 16 20 F -0.24 -5.07 15.32 2.25 0.03 -5.03 16 21 C 0.00 -0.01 8.10 -39.58 -0.32 -0.33 16 22 C 0.48 12.34 5.54 36.01 0.20 12.54 16 23 O -0.67 -19.24 16.61 -20.23 -0.34 -19.57 16 24 O -0.69 -19.66 17.01 -20.22 -0.34 -20.00 16 25 H 0.05 0.79 6.51 -51.93 -0.34 0.45 16 26 H 0.07 1.53 6.64 -51.93 -0.34 1.18 16 27 H 0.05 0.67 8.14 -51.93 -0.42 0.24 16 28 H 0.05 0.64 8.14 -51.93 -0.42 0.22 16 29 H 0.05 0.76 8.14 -51.93 -0.42 0.34 16 30 H 0.05 0.70 7.60 -51.93 -0.39 0.31 16 31 H 0.07 1.50 6.64 -51.93 -0.34 1.15 16 32 H 0.05 0.86 8.14 -51.93 -0.42 0.44 16 33 H 0.05 0.69 8.14 -51.93 -0.42 0.26 16 34 H 0.42 6.67 7.03 -34.47 -0.24 6.43 16 35 H 0.18 1.97 7.62 -52.49 -0.40 1.57 16 36 H 0.18 1.19 8.06 -52.48 -0.42 0.76 16 37 H 0.18 2.00 7.40 -52.49 -0.39 1.61 16 38 H 0.19 3.03 6.96 -52.48 -0.37 2.67 16 LS Contribution 347.78 15.07 5.24 5.24 Total: -1.00 -36.71 347.78 -4.58 -41.29 By element: Atomic # 1 Polarization: 24.55 SS G_CDS: -5.75 Total: 18.80 kcal Atomic # 6 Polarization: 0.83 SS G_CDS: -0.99 Total: -0.17 kcal Atomic # 7 Polarization: -18.53 SS G_CDS: -0.03 Total: -18.56 kcal Atomic # 8 Polarization: -70.58 SS G_CDS: -2.62 Total: -73.20 kcal Atomic # 9 Polarization: -16.07 SS G_CDS: 0.18 Total: -15.90 kcal Atomic # 16 Polarization: 43.10 SS G_CDS: -0.61 Total: 42.48 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -36.71 -4.58 -41.29 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. REAL300007629539.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 238.007 kcal (2) G-P(sol) polarization free energy of solvation -36.707 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.299 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.582 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.290 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.717 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.30 seconds