Wall clock time and date at job start Mon Jan 13 2020 19:39:27 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 N 1.46503 * 1 3 3 C 1.46497 * 120.00209 * 2 1 4 4 C 1.50696 * 115.55184 * 90.47896 * 3 2 1 5 5 O 1.21921 * 119.99906 * 357.95438 * 4 3 2 6 6 O 1.21920 * 120.00141 * 177.95473 * 4 3 2 7 7 C 1.53002 * 117.49637 * 236.18626 * 3 2 1 8 8 C 1.53006 * 60.00198 * 107.49032 * 7 3 2 9 9 S 1.65599 * 119.99438 * 179.97438 * 2 1 3 10 10 O 1.42103 * 106.39783 * 197.64796 * 9 2 1 11 11 O 1.42100 * 106.40359 * 330.56393 * 9 2 1 12 12 C 1.76200 * 107.22022 * 84.10983 * 9 2 1 13 13 C 1.38235 * 119.99547 * 274.60079 * 12 9 2 14 14 C 1.38240 * 119.99588 * 179.97438 * 13 12 9 15 15 C 1.38231 * 120.00269 * 359.97438 * 14 13 12 16 Xx 1.81000 * 120.00204 * 179.97438 * 15 14 13 17 16 F 8.58405 * 98.90932 * 242.91044 * 2 1 3 18 17 F 1.60997 * 90.00030 * 134.99863 * 16 15 14 19 18 F 1.60999 * 89.99665 * 314.99688 * 16 15 14 20 19 F 1.60999 * 89.99848 * 224.99660 * 16 15 14 21 20 F 1.60998 * 89.99710 * 44.99898 * 16 15 14 22 21 C 1.38240 * 119.99594 * 359.95287 * 15 14 13 23 22 C 1.38230 * 120.00366 * 359.85859 * 22 15 14 24 23 H 1.09006 * 109.46874 * 89.99551 * 1 2 3 25 24 H 1.08996 * 109.47540 * 210.00250 * 1 2 3 26 25 H 1.09001 * 109.46942 * 330.00512 * 1 2 3 27 26 H 1.09001 * 117.50082 * 214.97505 * 7 3 2 28 27 H 1.09001 * 117.49966 * 0.02562 * 7 3 2 29 28 H 1.08996 * 117.49975 * 252.51320 * 8 7 3 30 29 H 1.08994 * 117.50064 * 107.48250 * 8 7 3 31 30 H 1.07996 * 120.00313 * 359.97438 * 13 12 9 32 31 H 1.08001 * 119.99844 * 179.97438 * 14 13 12 33 32 H 1.08003 * 119.99636 * 180.02562 * 22 15 14 34 33 H 1.07996 * 120.00103 * 180.02562 * 23 22 15 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 7 1.4650 0.0000 0.0000 3 6 2.1976 1.2687 0.0000 4 6 2.5324 1.8259 1.3595 5 8 2.1625 1.2438 2.3649 6 8 3.1732 2.8588 1.4541 7 6 3.2048 1.5028 -1.1276 8 6 1.8799 2.2679 -1.1144 9 16 2.2929 -1.4342 0.0006 10 8 3.6185 -1.1320 0.4138 11 8 1.4653 -2.3750 0.6710 12 6 2.4041 -1.9731 -1.6732 13 6 1.3712 -2.6998 -2.2354 14 6 1.4582 -3.1221 -3.5488 15 6 2.5777 -2.8173 -4.3002 16 9 2.7944 -3.8619 -7.5501 17 9 3.2211 -1.9136 -6.4537 18 9 2.1628 -4.8281 -5.5856 19 9 4.2091 -3.8461 -5.7659 20 9 1.1748 -2.8955 -6.2734 21 6 3.6099 -2.0892 -3.7384 22 6 3.5212 -1.6636 -2.4262 23 1 -0.3633 0.0001 -1.0277 24 1 -0.3634 -0.8899 0.5138 25 1 -0.3633 0.8900 0.5138 26 1 4.1101 2.0599 -0.8863 27 1 3.3222 0.7130 -1.8697 28 1 1.1259 1.9813 -1.8474 29 1 1.9135 3.3282 -0.8641 30 1 0.4964 -2.9377 -1.6485 31 1 0.6515 -3.6903 -3.9879 32 1 4.4844 -1.8507 -4.3256 33 1 4.3274 -1.0944 -1.9875 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300008132372.mol2 34 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 19:39:27 Heat of formation + Delta-G solvation = 246.094790 kcal Electronic energy + Delta-G solvation = -32041.849481 eV Core-core repulsion = 26399.623629 eV Total energy + Delta-G solvation = -5642.225852 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 22.50 seconds Orbital eigenvalues (eV) -43.25332 -43.10305 -43.04082 -42.94046 -42.65420 -40.53230 -38.61110 -37.26698 -35.81574 -35.80218 -33.45568 -32.54519 -32.17441 -32.04352 -26.16654 -24.16419 -23.82881 -22.82603 -21.93488 -19.72617 -19.00996 -17.72068 -16.86966 -16.64043 -16.06555 -15.81302 -15.67192 -15.01579 -14.85466 -14.72334 -14.54860 -14.00598 -13.63233 -13.49246 -13.44657 -13.31448 -13.14891 -13.09685 -13.02746 -13.01242 -12.91166 -12.83367 -12.79194 -12.66923 -12.61280 -12.52374 -12.46198 -12.05841 -11.99429 -11.54588 -11.45661 -11.30568 -11.13643 -10.92310 -10.61155 -10.48489 -10.39531 -10.22623 -9.54562 -9.36369 -7.82692 -7.69769 -7.20478 -4.17369 -3.66778 -2.73766 -0.68058 -0.12164 0.19902 2.00893 2.92942 3.12948 3.34741 3.55221 3.70139 3.92261 3.94061 4.36388 4.40793 4.46390 4.70036 4.73537 4.93328 5.03688 5.17104 5.23860 5.25818 5.44684 5.60676 5.84266 5.86434 6.06460 6.23266 6.36357 6.52013 6.61323 6.92797 10.33738 10.74615 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.019757 B = 0.003745 C = 0.003554 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1416.892276 B = 7475.149921 C = 7877.166794 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.087 3.913 2 N -0.935 5.935 3 C 0.046 3.954 4 C 0.527 3.473 5 O -0.675 6.675 6 O -0.680 6.680 7 C -0.169 4.169 8 C -0.155 4.155 9 S 2.686 3.314 10 O -0.917 6.917 11 O -0.942 6.942 12 C -0.674 4.674 13 C 0.035 3.965 14 C -0.129 4.129 15 C 0.408 3.592 16 F -0.134 7.134 17 F -0.162 7.162 18 F -0.168 7.168 19 F -0.164 7.164 20 F -0.169 7.169 21 C -0.127 4.127 22 C 0.036 3.964 23 H 0.048 0.952 24 H 0.080 0.920 25 H 0.086 0.914 26 H 0.117 0.883 27 H 0.077 0.923 28 H 0.090 0.910 29 H 0.109 0.891 30 H 0.192 0.808 31 H 0.189 0.811 32 H 0.189 0.811 33 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.974 -8.616 -11.173 14.659 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 -0.058 4.058 2 N -0.774 5.774 3 C -0.045 4.045 4 C 0.359 3.641 5 O -0.589 6.589 6 O -0.595 6.595 7 C -0.207 4.207 8 C -0.194 4.194 9 S 2.768 3.232 10 O -0.907 6.907 11 O -0.932 6.932 12 C -0.752 4.752 13 C 0.017 3.983 14 C -0.147 4.147 15 C 0.401 3.599 16 F -0.134 7.134 17 F -0.160 7.160 18 F -0.166 7.166 19 F -0.162 7.162 20 F -0.167 7.167 21 C -0.145 4.145 22 C 0.017 3.983 23 H 0.066 0.934 24 H 0.099 0.901 25 H 0.105 0.895 26 H 0.135 0.865 27 H 0.096 0.904 28 H 0.108 0.892 29 H 0.127 0.873 30 H 0.209 0.791 31 H 0.206 0.794 32 H 0.206 0.794 33 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges -3.569 -8.925 -10.097 13.941 hybrid contribution -0.183 -0.635 -2.736 2.815 sum -3.752 -9.560 -12.833 16.437 Atomic orbital electron populations 1.21571 0.78239 1.05223 1.00750 1.56478 1.14620 1.18934 1.87398 1.23503 0.98280 0.84954 0.97718 1.17400 0.79170 0.83304 0.84213 1.90655 1.63430 1.67145 1.37704 1.90680 1.50262 1.30357 1.88206 1.23222 0.95750 1.03015 0.98705 1.23060 0.97867 0.98826 0.99671 1.02920 0.74426 0.72973 0.72848 1.93635 1.35976 1.83332 1.77780 1.93579 1.69024 1.61358 1.69202 1.32678 1.01105 1.10602 1.30785 1.21286 0.98314 0.90253 0.88445 1.21968 0.98449 1.03288 0.90991 1.27244 0.96447 0.95685 0.40523 1.99999 1.34578 1.79725 1.99086 1.99921 1.60405 1.58598 1.97088 1.99922 1.55161 1.69212 1.92354 1.99921 1.27627 1.94689 1.93971 1.99922 1.21695 1.98432 1.96649 1.21985 1.00636 0.97921 0.93964 1.21422 0.97229 0.92923 0.86684 0.93379 0.90093 0.89501 0.86471 0.90438 0.89162 0.87316 0.79128 0.79357 0.79380 0.78629 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 546. 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 0.09 1.16 10.49 59.85 0.63 1.79 16 2 N -0.93 -16.05 3.05 -108.94 -0.33 -16.38 16 3 C 0.05 0.96 1.65 -132.97 -0.22 0.74 16 4 C 0.53 15.58 7.81 36.00 0.28 15.86 16 5 O -0.68 -22.14 17.67 -20.23 -0.36 -22.49 16 6 O -0.68 -22.01 17.37 -20.23 -0.35 -22.36 16 7 C -0.17 -2.84 9.32 -26.73 -0.25 -3.09 16 8 C -0.16 -2.59 9.73 -26.72 -0.26 -2.85 16 9 S 2.69 41.94 5.45 -107.50 -0.59 41.36 16 10 O -0.92 -17.69 16.02 -57.17 -0.92 -18.61 16 11 O -0.94 -15.51 16.13 -57.17 -0.92 -16.43 16 12 C -0.67 -6.61 5.95 -39.58 -0.24 -6.84 16 13 C 0.04 0.25 9.52 -39.58 -0.38 -0.13 16 14 C -0.13 -0.95 8.62 -39.58 -0.34 -1.29 16 15 C 0.41 4.02 4.82 -39.58 -0.19 3.82 16 16 F -0.13 -2.47 16.67 2.25 0.04 -2.44 16 17 F -0.16 -2.47 15.31 2.25 0.03 -2.44 16 18 F -0.17 -2.53 15.32 2.25 0.03 -2.50 16 19 F -0.16 -2.49 15.31 2.25 0.03 -2.46 16 20 F -0.17 -2.54 15.31 2.25 0.03 -2.51 16 21 C -0.13 -1.03 8.62 -39.58 -0.34 -1.37 16 22 C 0.04 0.30 7.97 -39.59 -0.32 -0.02 16 23 H 0.05 0.43 8.14 -51.93 -0.42 0.01 16 24 H 0.08 0.97 7.08 -51.93 -0.37 0.61 16 25 H 0.09 1.28 8.07 -51.93 -0.42 0.86 16 26 H 0.12 2.14 8.02 -51.93 -0.42 1.72 16 27 H 0.08 0.95 5.70 -51.93 -0.30 0.65 16 28 H 0.09 1.17 8.14 -51.93 -0.42 0.75 16 29 H 0.11 1.95 8.09 -51.93 -0.42 1.53 16 30 H 0.19 0.82 7.73 -52.49 -0.41 0.42 16 31 H 0.19 1.05 7.40 -52.49 -0.39 0.66 16 32 H 0.19 1.23 7.40 -52.48 -0.39 0.85 16 33 H 0.20 1.44 6.90 -52.49 -0.36 1.08 16 LS Contribution 320.78 15.07 4.83 4.83 Total: -1.00 -42.26 320.78 -4.39 -46.64 By element: Atomic # 1 Polarization: 13.45 SS G_CDS: -4.31 Total: 9.14 kcal Atomic # 6 Polarization: 8.25 SS G_CDS: -1.62 Total: 6.63 kcal Atomic # 7 Polarization: -16.05 SS G_CDS: -0.33 Total: -16.38 kcal Atomic # 8 Polarization: -77.35 SS G_CDS: -2.55 Total: -79.89 kcal Atomic # 9 Polarization: -12.51 SS G_CDS: 0.18 Total: -12.33 kcal Atomic # 16 Polarization: 41.94 SS G_CDS: -0.59 Total: 41.36 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -42.26 -4.39 -46.64 kcal The number of atoms in the molecule is 33 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. REAL300008132372.mol2 34 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 292.739 kcal (2) G-P(sol) polarization free energy of solvation -42.258 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 250.481 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.386 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.644 kcal (6) G-S(sol) free energy of system = (1) + (5) 246.095 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.50 seconds