Wall clock time and date at job start Wed Jan 15 2020 13:32:23 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 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46924 * 120.63166 * 180.27601 * 10 2 1 12 11 C 1.53189 * 108.77084 * 126.39787 * 11 10 2 13 12 C 1.53045 * 109.31702 * 54.63555 * 12 11 10 14 13 C 1.53042 * 109.53396 * 298.63452 * 13 12 11 15 14 H 1.08997 * 109.49734 * 301.40674 * 14 13 12 16 15 N 1.46503 * 109.49232 * 181.34746 * 14 13 12 17 16 C 1.34778 * 120.00204 * 84.99937 * 16 14 13 18 17 O 1.21594 * 119.99924 * 359.97438 * 17 16 14 19 18 C 1.47506 * 120.00034 * 179.97438 * 17 16 14 20 19 N 1.31172 * 122.58031 * 0.29263 * 19 17 16 21 20 S 1.56194 * 108.93803 * 179.97438 * 20 19 17 22 21 N 1.69345 * 97.39777 * 0.02562 * 21 20 19 23 22 C 1.30919 * 106.29732 * 359.74963 * 22 21 20 24 23 O 1.35793 * 123.73613 * 180.02562 * 23 22 21 25 24 C 1.46924 * 120.62813 * 0.02562 * 10 2 1 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 1.09000 * 109.58549 * 246.18482 * 11 10 2 29 28 H 1.08994 * 109.58708 * 6.60896 * 11 10 2 30 29 H 1.09005 * 109.49512 * 174.58718 * 12 11 10 31 30 H 1.09004 * 109.50034 * 294.67826 * 12 11 10 32 31 H 1.09002 * 109.45537 * 58.65415 * 13 12 11 33 32 H 1.09000 * 109.45894 * 178.60916 * 13 12 11 34 33 H 0.97006 * 119.99821 * 264.99760 * 16 14 13 35 34 H 1.09011 * 109.65854 * 353.52944 * 25 10 2 36 35 H 1.08997 * 109.26852 * 113.80186 * 25 10 2 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 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 3.3560 -1.1832 0.0118 11 6 3.8346 -2.0463 1.1834 12 6 3.1912 -3.4317 1.0876 13 6 1.6694 -3.2965 1.1773 14 1 1.4019 -2.8142 2.1174 15 7 1.0563 -4.6257 1.1178 16 6 0.9276 -5.3594 2.2410 17 8 1.3209 -4.9184 3.3037 18 6 0.3097 -6.6975 2.1812 19 7 -0.1266 -7.2246 1.0621 20 16 -0.7151 -8.6396 1.3638 21 7 -0.4244 -8.6454 3.0321 22 6 0.1490 -7.5015 3.3091 23 8 0.5370 -7.1353 4.5578 24 6 1.1663 -2.4476 0.0113 25 1 2.5930 1.3630 0.8901 26 1 2.5930 1.3630 -0.8899 27 1 3.7207 -1.6041 -0.9251 28 1 3.7320 -0.1669 0.1291 29 1 4.9194 -2.1454 1.1430 30 1 3.5466 -1.5757 2.1235 31 1 3.4596 -3.8916 0.1365 32 1 3.5494 -4.0558 1.9063 33 1 0.7428 -4.9777 0.2700 34 1 0.0974 -2.2664 0.1258 35 1 1.3521 -2.9690 -0.9276 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. 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032177807.mol2 36 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 13:32:23 Heat of formation + Delta-G solvation = 280.097830 kcal Electronic energy + Delta-G solvation = -33278.383940 eV Core-core repulsion = 27448.961792 eV Total energy + Delta-G solvation = -5829.422149 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 42.43 seconds Orbital eigenvalues (eV) -43.62326 -43.50648 -42.77987 -42.59409 -42.27784 -41.23904 -39.62295 -38.33097 -37.27059 -34.86773 -33.05949 -32.50014 -31.43783 -30.03101 -29.28272 -26.05468 -25.48409 -23.42431 -21.79265 -20.45475 -19.89160 -18.96212 -18.44077 -17.69975 -17.12530 -16.87114 -16.47724 -15.68475 -15.22604 -14.91675 -14.77772 -14.56587 -14.36787 -14.25541 -13.91704 -13.82567 -13.76901 -13.65925 -13.34764 -13.24130 -13.06271 -13.04049 -13.00469 -12.76938 -12.64072 -12.33269 -12.07253 -12.01742 -11.95259 -11.77945 -11.47758 -11.42377 -11.26384 -11.23780 -10.99213 -10.75842 -10.44870 -10.40028 -10.02125 -9.65196 -9.42127 -9.03420 -8.84527 -8.48491 -7.47703 -6.40816 -4.02892 -3.80266 -2.40950 1.31078 1.49165 1.54479 2.64612 2.77831 3.19264 3.29342 3.33093 3.47977 3.50238 3.84718 4.16780 4.34729 4.38665 4.56555 4.62241 4.82501 4.90896 5.10997 5.18540 5.30091 5.48167 5.51205 5.67631 5.92840 5.99548 6.08263 6.16689 6.63990 6.71000 6.87067 7.81636 8.46387 8.80816 9.39730 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.019116 B = 0.002323 C = 0.002268 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1464.392367 B =12052.498803 C =12341.502857 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.451 6.451 2 C 0.468 3.532 3 C 0.360 3.640 4 F 0.001 6.999 5 F -0.201 7.201 6 F -0.287 7.287 7 F -0.068 7.068 8 F -0.209 7.209 9 N -0.589 5.589 10 C 0.092 3.908 11 C -0.134 4.134 12 C -0.136 4.136 13 C 0.135 3.865 14 H 0.095 0.905 15 N -0.726 5.726 16 C 0.610 3.390 17 O -0.499 6.499 18 C -0.055 4.055 19 N -0.499 5.499 20 S 0.396 5.604 21 N -0.598 5.598 22 C 0.384 3.616 23 O -0.658 6.658 24 C 0.109 3.891 25 H 0.184 0.816 26 H 0.175 0.825 27 H 0.096 0.904 28 H 0.078 0.922 29 H 0.090 0.910 30 H 0.078 0.922 31 H 0.071 0.929 32 H 0.084 0.916 33 H 0.405 0.595 34 H 0.109 0.891 35 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.969 14.833 -15.191 23.898 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 -0.323 6.323 2 C 0.251 3.749 3 C 0.312 3.688 4 F 0.001 6.999 5 F -0.197 7.197 6 F -0.284 7.284 7 F -0.068 7.068 8 F -0.207 7.207 9 N -0.325 5.325 10 C -0.030 4.030 11 C -0.173 4.173 12 C -0.175 4.175 13 C 0.029 3.971 14 H 0.113 0.887 15 N -0.382 5.382 16 C 0.393 3.607 17 O -0.370 6.370 18 C -0.247 4.247 19 N -0.346 5.346 20 S 0.436 5.564 21 N -0.473 5.473 22 C 0.166 3.834 23 O -0.565 6.565 24 C -0.012 4.012 25 H 0.201 0.799 26 H 0.193 0.807 27 H 0.114 0.886 28 H 0.097 0.903 29 H 0.109 0.891 30 H 0.097 0.903 31 H 0.090 0.910 32 H 0.103 0.897 33 H 0.240 0.760 34 H 0.127 0.873 35 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 9.915 13.901 -14.967 22.706 hybrid contribution 0.203 1.576 0.274 1.613 sum 10.118 15.477 -14.693 23.618 Atomic orbital electron populations 1.91057 1.12143 1.84493 1.44584 1.20207 0.89759 0.84566 0.80357 1.31133 0.68490 0.59212 1.09943 1.99968 1.24820 1.87152 1.87942 1.99915 1.95850 1.99476 1.24498 1.99927 1.58176 1.72322 1.97970 1.99948 1.80777 1.72631 1.53407 1.99916 1.45576 1.88537 1.86707 1.47951 1.07506 1.04092 1.72982 1.22233 0.77718 1.01026 1.02009 1.21943 1.01598 0.95932 0.97817 1.22018 0.94871 0.96665 1.03913 1.21004 0.92664 0.84135 0.99316 0.88657 1.45744 1.64357 1.16640 1.11434 1.17017 0.77897 0.82748 0.83079 1.90816 1.47328 1.70071 1.28811 1.22820 1.11398 0.99835 0.90658 1.72068 1.15281 1.14844 1.32385 1.81501 1.54258 1.11956 1.08683 1.77554 1.39288 1.26383 1.04122 1.20855 0.85091 0.84682 0.92740 1.93947 1.65963 1.80615 1.16016 1.21998 0.98880 0.80993 0.99319 0.79929 0.80727 0.88620 0.90346 0.89108 0.90306 0.91043 0.89742 0.75987 0.87259 0.89351 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 919. 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 -5.62 11.88 5.55 0.07 -5.55 16 2 C 0.47 3.28 7.02 -10.98 -0.08 3.20 16 3 C 0.36 1.44 3.82 36.01 0.14 1.58 16 4 F 0.00 0.02 16.66 2.25 0.04 0.05 16 5 F -0.20 -2.91 13.72 2.25 0.03 -2.88 16 6 F -0.29 -3.75 15.87 2.25 0.04 -3.71 16 7 F -0.07 -0.98 13.70 2.25 0.03 -0.95 16 8 F -0.21 -2.56 15.88 2.25 0.04 -2.53 16 9 N -0.59 -3.01 2.98 -173.04 -0.52 -3.53 16 10 C 0.09 0.12 6.35 -3.71 -0.02 0.10 16 11 C -0.13 -0.55 6.08 -26.61 -0.16 -0.71 16 12 C -0.14 -1.15 5.46 -26.69 -0.15 -1.30 16 13 C 0.14 1.50 2.59 -68.03 -0.18 1.32 16 14 H 0.10 1.30 7.58 -51.93 -0.39 0.91 16 15 N -0.73 -11.02 5.08 -54.96 -0.28 -11.30 16 16 C 0.61 13.57 7.77 -12.48 -0.10 13.47 16 17 O -0.50 -12.92 15.39 -13.01 -0.20 -13.12 16 18 C -0.05 -1.38 6.69 -83.92 -0.56 -1.94 16 19 N -0.50 -10.80 10.83 24.02 0.26 -10.54 16 20 S 0.40 8.49 24.20 -107.50 -2.60 5.89 16 21 N -0.60 -16.80 12.18 28.50 0.35 -16.46 16 22 C 0.38 11.67 8.19 -17.49 -0.14 11.53 16 23 O -0.66 -23.39 17.64 -37.38 -0.66 -24.05 16 24 C 0.11 0.86 5.88 -3.94 -0.02 0.83 16 25 H 0.18 -0.09 7.19 -51.92 -0.37 -0.47 16 26 H 0.18 -0.20 7.46 -51.93 -0.39 -0.58 16 27 H 0.10 -0.01 8.14 -51.93 -0.42 -0.44 16 28 H 0.08 -0.21 5.93 -51.93 -0.31 -0.52 16 29 H 0.09 0.22 8.14 -51.93 -0.42 -0.20 16 30 H 0.08 0.39 8.14 -51.93 -0.42 -0.04 16 31 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 32 H 0.08 1.02 8.14 -51.93 -0.42 0.59 16 33 H 0.40 5.42 8.09 -40.82 -0.33 5.09 16 34 H 0.11 1.10 7.01 -51.92 -0.36 0.74 16 35 H 0.09 0.52 8.14 -51.93 -0.42 0.10 16 LS Contribution 327.95 15.07 4.94 4.94 Total: -1.00 -45.96 327.95 -4.43 -50.40 By element: Atomic # 1 Polarization: 9.95 SS G_CDS: -4.69 Total: 5.26 kcal Atomic # 6 Polarization: 29.35 SS G_CDS: -1.27 Total: 28.08 kcal Atomic # 7 Polarization: -41.64 SS G_CDS: -0.19 Total: -41.82 kcal Atomic # 8 Polarization: -41.93 SS G_CDS: -0.79 Total: -42.73 kcal Atomic # 9 Polarization: -10.18 SS G_CDS: 0.17 Total: -10.01 kcal Atomic # 16 Polarization: 8.49 SS G_CDS: -2.60 Total: 5.89 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -45.96 -4.43 -50.40 kcal The number of atoms in the molecule is 35 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. REAL300032177807.mol2 36 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 330.496 kcal (2) G-P(sol) polarization free energy of solvation -45.963 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 284.533 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.435 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.398 kcal (6) G-S(sol) free energy of system = (1) + (5) 280.098 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 42.43 seconds