Wall clock time and date at job start Mon Jan 13 2020 19:31:38 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 1.21926 * 1 3 3 O 1.21925 * 119.99868 * 2 1 4 4 C 1.50697 * 119.99890 * 179.71439 * 2 1 3 5 5 C 1.52996 * 109.47183 * 359.72769 * 4 2 1 6 6 H 1.09011 * 109.87395 * 52.12434 * 5 4 2 7 7 C 1.54323 * 109.88511 * 291.10922 * 5 4 2 8 8 C 1.55155 * 102.94080 * 218.38947 * 7 5 4 9 9 C 1.54910 * 101.58312 * 35.49851 * 8 7 5 10 10 N 1.47018 * 109.88329 * 173.13427 * 5 4 2 11 11 S 1.65600 * 125.82731 * 298.40975 * 10 5 4 12 12 O 1.42101 * 106.40002 * 18.44626 * 11 10 5 13 13 O 1.42097 * 106.40465 * 151.37163 * 11 10 5 14 14 C 1.76206 * 107.21466 * 264.91025 * 11 10 5 15 15 C 1.38211 * 120.00208 * 270.26993 * 14 11 10 16 16 C 1.38260 * 120.00069 * 179.97438 * 15 14 11 17 17 C 1.38212 * 119.99738 * 359.97438 * 16 15 14 18 18 C 1.38252 * 120.00281 * 359.96833 * 17 16 15 19 Xx 1.81001 * 120.00087 * 179.97438 * 18 17 16 20 19 F 8.27910 * 68.78977 * 241.60896 * 2 1 3 21 20 F 1.60999 * 89.99948 * 315.00246 * 19 18 17 22 21 F 1.60997 * 90.00198 * 135.00561 * 19 18 17 23 22 F 1.60994 * 90.00218 * 45.00323 * 19 18 17 24 23 F 1.61003 * 89.99929 * 225.00401 * 19 18 17 25 24 C 1.38211 * 120.00129 * 359.82192 * 18 17 16 26 25 H 1.09004 * 109.46797 * 119.73017 * 4 2 1 27 26 H 1.08997 * 109.47133 * 239.72882 * 4 2 1 28 27 H 1.09004 * 110.71494 * 336.75303 * 7 5 4 29 28 H 1.08998 * 110.72209 * 100.02106 * 7 5 4 30 29 H 1.09002 * 111.00468 * 153.57376 * 8 7 5 31 30 H 1.08996 * 111.00681 * 277.42354 * 8 7 5 32 31 H 1.09005 * 110.36377 * 81.83127 * 9 8 7 33 32 H 1.08998 * 110.36694 * 204.14889 * 9 8 7 34 33 H 1.07994 * 119.99989 * 359.97438 * 15 14 11 35 34 H 1.07995 * 119.99749 * 179.97438 * 16 15 14 36 35 H 1.08004 * 119.99985 * 179.97438 * 17 16 15 37 36 H 1.08008 * 120.00200 * 179.97438 * 25 18 17 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0065 5 6 0.9785 -2.4679 0.0192 6 1 0.2560 -2.3465 -0.7880 7 6 0.2457 -2.5172 1.3764 8 6 0.1325 -4.0394 1.6550 9 6 1.4660 -4.5634 1.0660 10 7 1.6962 -3.7411 -0.1397 11 16 2.6115 -4.1813 -1.4477 12 8 2.9192 -2.9814 -2.1441 13 8 3.6041 -5.0739 -0.9608 14 6 1.5750 -5.1245 -2.5158 15 6 1.4921 -6.4958 -2.3645 16 6 0.6784 -7.2358 -3.2022 17 6 -0.0526 -6.6042 -4.1907 18 6 0.0294 -5.2323 -4.3413 19 9 -1.7760 -3.6699 -6.7899 20 9 -0.4849 -5.5408 -6.6883 21 9 -1.3695 -3.2696 -4.5842 22 9 -2.2204 -5.2777 -5.2382 23 9 0.3660 -3.5327 -6.0343 24 6 0.8395 -4.4920 -3.5011 25 1 2.5957 -1.3693 -0.8856 26 1 2.6030 -1.3563 0.8943 27 1 0.8350 -2.0262 2.1508 28 1 -0.7429 -2.0650 1.2977 29 1 0.0736 -4.2373 2.7253 30 1 -0.7215 -4.4698 1.1321 31 1 2.2768 -4.4254 1.7814 32 1 1.3735 -5.6150 0.7945 33 1 2.0629 -6.9893 -1.5919 34 1 0.6140 -8.3074 -3.0842 35 1 -0.6879 -7.1823 -4.8454 36 1 0.9039 -3.4204 -3.6190 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 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 REAL300008115432.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 19:31:38 Heat of formation + Delta-G solvation = 214.094350 kcal Electronic energy + Delta-G solvation = -34523.526860 eV Core-core repulsion = 28724.375746 eV Total energy + Delta-G solvation = -5799.151115 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 15.85 seconds Orbital eigenvalues (eV) -43.48015 -43.40641 -42.77338 -42.49713 -42.42559 -40.44736 -38.74067 -37.54195 -36.61649 -36.09579 -32.62416 -32.19733 -31.96469 -30.90597 -30.51124 -25.63474 -24.41916 -23.51212 -22.00311 -20.96566 -19.28762 -18.37465 -17.77172 -17.45416 -16.88584 -16.79922 -15.83781 -15.31176 -15.05744 -14.66516 -14.29114 -14.20633 -13.98206 -13.93751 -13.86065 -13.67548 -13.48720 -13.32085 -13.30487 -13.18826 -13.07857 -12.94570 -12.93863 -12.49473 -12.39161 -12.33860 -12.26376 -12.25547 -12.21231 -12.06131 -11.98823 -11.69984 -11.55123 -11.27937 -11.06981 -11.03865 -10.91610 -10.63814 -10.38540 -10.32161 -9.95314 -9.85796 -8.98980 -7.56120 -7.44914 -6.99853 -4.02411 -3.74814 -2.47414 -0.54699 -0.14909 0.01275 2.07575 2.72591 3.25849 3.38983 3.43531 3.82209 3.87086 3.94322 4.26504 4.57773 4.60128 4.74556 4.91248 4.98229 5.02025 5.09620 5.27653 5.37578 5.51638 5.65189 5.78213 5.89322 6.03077 6.07507 6.22267 6.35044 6.58796 6.68679 7.00909 7.03000 7.15285 10.62422 10.99763 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010705 B = 0.004572 C = 0.003850 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2615.045278 B = 6122.658283 C = 7270.845814 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.499 3.501 3 O -0.700 6.700 4 C -0.217 4.217 5 C 0.170 3.830 6 H 0.082 0.918 7 C -0.104 4.104 8 C -0.136 4.136 9 C 0.121 3.879 10 N -1.001 6.001 11 S 2.700 3.300 12 O -0.919 6.919 13 O -0.939 6.939 14 C -0.634 4.634 15 C -0.009 4.009 16 C -0.089 4.089 17 C -0.060 4.060 18 C 0.340 3.660 19 F 0.005 6.995 20 F -0.189 7.189 21 F -0.098 7.098 22 F -0.244 7.244 23 F -0.219 7.219 24 C -0.010 4.010 25 H 0.087 0.913 26 H 0.063 0.937 27 H 0.072 0.928 28 H 0.092 0.908 29 H 0.080 0.920 30 H 0.072 0.928 31 H 0.076 0.924 32 H 0.069 0.931 33 H 0.177 0.823 34 H 0.182 0.818 35 H 0.185 0.815 36 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.035 -25.127 -1.179 25.155 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 -0.613 6.613 2 C 0.334 3.666 3 O -0.616 6.616 4 C -0.258 4.258 5 C 0.067 3.933 6 H 0.100 0.900 7 C -0.144 4.144 8 C -0.175 4.175 9 C -0.004 4.004 10 N -0.843 5.843 11 S 2.784 3.216 12 O -0.909 6.909 13 O -0.929 6.929 14 C -0.713 4.713 15 C -0.028 4.028 16 C -0.107 4.107 17 C -0.078 4.078 18 C 0.332 3.668 19 F 0.005 6.995 20 F -0.188 7.188 21 F -0.097 7.097 22 F -0.240 7.240 23 F -0.216 7.216 24 C -0.029 4.029 25 H 0.106 0.894 26 H 0.081 0.919 27 H 0.091 0.909 28 H 0.111 0.889 29 H 0.099 0.901 30 H 0.091 0.909 31 H 0.094 0.906 32 H 0.087 0.913 33 H 0.195 0.805 34 H 0.199 0.801 35 H 0.202 0.798 36 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 0.721 -24.636 -1.461 24.689 hybrid contribution -1.155 -0.094 -1.366 1.791 sum -0.434 -24.729 -2.827 24.894 Atomic orbital electron populations 1.90602 1.17688 1.90513 1.62459 1.18018 0.86307 0.85927 0.76338 1.90639 1.74173 1.34280 1.62544 1.23403 1.00232 0.99343 1.02798 1.21337 0.93173 0.79282 0.99533 0.90000 1.22551 1.02349 0.93856 0.95608 1.22874 0.96219 0.97406 1.00980 1.22121 0.98647 0.93323 0.86342 1.58881 1.69114 1.26904 1.29371 1.02366 0.73185 0.73575 0.72489 1.93680 1.81201 1.42823 1.73161 1.93612 1.52699 1.67082 1.79497 1.32379 1.17406 1.08449 1.13077 1.21578 0.92926 0.91432 0.96863 1.21611 0.95031 1.01832 0.92210 1.22083 0.98356 0.89550 0.97836 1.26687 0.87758 0.83064 0.69335 1.99968 1.62009 1.42732 1.94815 1.99915 1.69759 1.55879 1.93202 1.99957 1.40567 1.74258 1.94953 1.99924 1.81860 1.48497 1.93756 1.99926 1.49970 1.97377 1.74298 1.21509 0.88128 1.05341 0.87900 0.89442 0.91871 0.90902 0.88913 0.90128 0.90903 0.90578 0.91283 0.80534 0.80098 0.79823 0.79057 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 325. 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 -0.70 -23.31 15.81 -20.23 -0.32 -23.63 16 2 C 0.50 16.09 7.84 36.00 0.28 16.38 16 3 O -0.70 -25.56 18.00 -20.23 -0.36 -25.92 16 4 C -0.22 -5.32 5.30 -27.89 -0.15 -5.47 16 5 C 0.17 3.25 2.68 -66.96 -0.18 3.07 16 6 H 0.08 1.66 7.86 -51.92 -0.41 1.25 16 7 C -0.10 -1.76 5.56 -24.90 -0.14 -1.89 16 8 C -0.14 -1.48 7.08 -24.58 -0.17 -1.65 16 9 C 0.12 1.25 7.05 -2.35 -0.02 1.23 16 10 N -1.00 -14.10 3.41 -104.18 -0.36 -14.46 16 11 S 2.70 36.33 5.87 -107.50 -0.63 35.70 16 12 O -0.92 -16.46 14.43 -57.17 -0.82 -17.29 16 13 O -0.94 -12.52 16.95 -57.17 -0.97 -13.49 16 14 C -0.63 -6.24 5.97 -39.58 -0.24 -6.48 16 15 C -0.01 -0.05 9.52 -39.58 -0.38 -0.43 16 16 C -0.09 -0.32 10.05 -39.58 -0.40 -0.72 16 17 C -0.06 -0.42 8.62 -39.59 -0.34 -0.76 16 18 C 0.34 3.98 4.82 -39.59 -0.19 3.79 16 19 F 0.00 0.08 16.66 2.25 0.04 0.12 16 20 F -0.19 -3.04 15.31 2.25 0.03 -3.00 16 21 F -0.10 -1.79 15.31 2.25 0.03 -1.76 16 22 F -0.24 -4.00 15.32 2.25 0.03 -3.96 16 23 F -0.22 -4.05 15.31 2.25 0.03 -4.02 16 24 C -0.01 -0.12 8.10 -39.58 -0.32 -0.44 16 25 H 0.09 2.17 5.59 -51.93 -0.29 1.88 16 26 H 0.06 1.45 7.98 -51.93 -0.41 1.03 16 27 H 0.07 1.28 7.74 -51.93 -0.40 0.87 16 28 H 0.09 1.72 7.77 -51.93 -0.40 1.32 16 29 H 0.08 0.70 8.14 -51.93 -0.42 0.28 16 30 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 31 H 0.08 0.76 8.14 -51.93 -0.42 0.34 16 32 H 0.07 0.45 8.14 -51.93 -0.42 0.03 16 33 H 0.18 0.49 7.62 -52.49 -0.40 0.09 16 34 H 0.18 -0.15 8.06 -52.49 -0.42 -0.58 16 35 H 0.18 1.00 7.40 -52.48 -0.39 0.61 16 36 H 0.19 2.63 6.96 -52.48 -0.37 2.26 16 LS Contribution 334.50 15.07 5.04 5.04 Total: -1.00 -44.70 334.50 -5.67 -50.37 By element: Atomic # 1 Polarization: 14.85 SS G_CDS: -5.19 Total: 9.67 kcal Atomic # 6 Polarization: 8.86 SS G_CDS: -2.24 Total: 6.63 kcal Atomic # 7 Polarization: -14.10 SS G_CDS: -0.36 Total: -14.46 kcal Atomic # 8 Polarization: -77.85 SS G_CDS: -2.48 Total: -80.33 kcal Atomic # 9 Polarization: -12.79 SS G_CDS: 0.18 Total: -12.62 kcal Atomic # 16 Polarization: 36.33 SS G_CDS: -0.63 Total: 35.70 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -44.70 -5.67 -50.37 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. REAL300008115432.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 264.466 kcal (2) G-P(sol) polarization free energy of solvation -44.700 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.766 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.671 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.372 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.094 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.85 seconds