Wall clock time and date at job start Wed Jan 15 2020 15:13:13 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 H 1.09000 * 109.47050 * 2 1 4 4 C 1.52997 * 109.47164 * 120.00004 * 2 1 3 5 5 C 1.52996 * 109.46894 * 184.99623 * 4 2 1 6 6 N 1.46505 * 109.46918 * 179.97438 * 5 4 2 7 7 C 1.34782 * 119.99770 * 180.02562 * 6 5 4 8 8 O 1.21585 * 120.00181 * 0.02562 * 7 6 5 9 9 C 1.47515 * 119.99576 * 179.97438 * 7 6 5 10 10 N 1.31173 * 122.58165 * 0.29437 * 9 7 6 11 11 S 1.56194 * 108.93525 * 179.97438 * 10 9 7 12 12 N 1.69349 * 97.39897 * 359.97438 * 11 10 9 13 13 C 1.30918 * 106.29469 * 359.74960 * 12 11 10 14 14 O 1.35797 * 123.73213 * 179.97438 * 13 12 11 15 15 N 1.46500 * 109.46998 * 240.00054 * 2 1 3 16 16 C 1.34770 * 119.99955 * 84.99585 * 15 2 1 17 17 O 1.21279 * 120.00155 * 0.02562 * 16 15 2 18 18 C 1.50699 * 119.99961 * 180.02562 * 16 15 2 19 Xx 1.81006 * 109.47324 * 180.02562 * 18 16 15 20 19 F 6.49543 * 100.95312 * 283.31651 * 2 1 3 21 20 F 1.60999 * 89.99869 * 315.00095 * 19 18 16 22 21 F 1.60995 * 90.00006 * 134.99790 * 19 18 16 23 22 F 1.61005 * 89.99680 * 44.99923 * 19 18 16 24 23 F 1.60996 * 90.00196 * 225.00056 * 19 18 16 25 24 H 1.09001 * 109.47002 * 299.99734 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00171 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.08994 * 109.47510 * 305.00071 * 4 2 1 29 28 H 1.09001 * 109.47096 * 64.99934 * 4 2 1 30 29 H 1.08998 * 109.47867 * 299.99927 * 5 4 2 31 30 H 1.08993 * 109.47122 * 60.00537 * 5 4 2 32 31 H 0.96994 * 120.00434 * 0.02562 * 6 5 4 33 32 H 0.96997 * 120.00110 * 265.00363 * 15 2 1 34 33 H 1.09002 * 109.47098 * 300.00283 * 18 16 15 35 34 H 1.08999 * 109.47446 * 60.00244 * 18 16 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 6 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 6 2.0401 -0.7212 1.2492 5 6 3.5649 -0.6133 1.3135 6 7 4.0532 -1.3034 2.5101 7 6 5.3741 -1.3387 2.7757 8 8 6.1603 -0.7974 2.0227 9 6 5.8657 -2.0331 3.9808 10 7 5.0634 -2.6373 4.8246 11 16 5.9152 -3.2618 5.9753 12 7 7.4343 -2.7621 5.4180 13 6 7.2196 -2.1036 4.3070 14 8 8.2055 -1.5427 3.5603 15 7 2.0184 -0.6906 -1.1962 16 6 2.1470 -0.0183 -2.3571 17 8 1.8589 1.1585 -2.4115 18 6 2.6487 -0.7288 -3.5877 19 9 2.7642 1.4688 -6.2056 20 9 1.2526 0.9883 -4.5729 21 9 4.1681 -0.1194 -5.3733 22 9 3.3915 1.5366 -4.0173 23 9 2.0292 -0.6677 -5.9289 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.6055 -0.2618 2.1369 28 1 1.7517 -1.7715 1.2056 29 1 3.9995 -1.0728 0.4259 30 1 3.8532 0.4369 1.3572 31 1 3.4259 -1.7349 3.1111 32 1 2.2490 -1.6317 -1.1527 33 1 3.6479 -1.1214 -3.3986 34 1 1.9758 -1.5506 -3.8326 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300032973584.mol2 35 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 15:13:13 Heat of formation + Delta-G solvation = 263.603239 kcal Electronic energy + Delta-G solvation = -30921.173026 eV Core-core repulsion = 25219.261759 eV Total energy + Delta-G solvation = -5701.911267 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 21.87 seconds Orbital eigenvalues (eV) -43.27352 -43.08578 -42.82141 -42.69803 -42.46862 -40.94883 -39.51619 -37.83946 -37.05963 -34.65529 -33.07901 -32.43652 -30.20339 -29.83930 -29.14514 -25.68287 -23.59176 -22.11880 -21.57708 -20.52528 -19.00876 -18.53396 -17.66629 -17.25440 -16.94104 -16.65543 -15.56043 -15.43409 -15.01852 -14.67106 -14.42485 -14.10408 -13.97474 -13.74200 -13.57752 -13.47758 -13.25427 -13.16263 -13.06454 -13.01939 -12.86802 -12.79602 -12.66263 -12.60008 -12.57494 -12.28986 -12.24374 -11.88398 -11.82613 -11.55913 -11.42013 -11.40900 -10.81723 -10.66568 -10.46826 -10.41490 -10.14001 -10.04239 -9.42624 -9.04425 -8.80655 -8.49507 -7.48759 -6.41998 -4.04420 -3.51036 -2.61648 1.23425 1.48548 1.52747 2.63643 3.07013 3.13741 3.22425 3.27858 3.47157 3.50865 4.24307 4.26578 4.48151 4.58194 4.80933 4.86708 5.00162 5.13825 5.29934 5.41932 5.55696 5.61735 5.70609 5.87615 6.06608 6.20245 6.64053 6.72650 6.88492 7.84154 8.45434 8.82600 9.38649 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.017816 B = 0.002267 C = 0.002099 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1571.258227 B =12347.738098 C =13337.651142 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.150 3.850 3 H 0.104 0.896 4 C -0.141 4.141 5 C 0.120 3.880 6 N -0.733 5.733 7 C 0.605 3.395 8 O -0.502 6.502 9 C -0.054 4.054 10 N -0.499 5.499 11 S 0.393 5.607 12 N -0.597 5.597 13 C 0.383 3.617 14 O -0.658 6.658 15 N -0.704 5.704 16 C 0.466 3.534 17 O -0.450 6.450 18 C 0.385 3.615 19 F -0.143 7.143 20 F -0.133 7.133 21 F -0.200 7.200 22 F -0.115 7.115 23 F -0.219 7.219 24 H 0.077 0.923 25 H 0.065 0.935 26 H 0.064 0.936 27 H 0.097 0.903 28 H 0.082 0.918 29 H 0.062 0.938 30 H 0.068 0.932 31 H 0.404 0.596 32 H 0.410 0.590 33 H 0.191 0.809 34 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.813 -3.923 -8.547 22.839 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 -0.224 4.224 2 C 0.048 3.952 3 H 0.122 0.878 4 C -0.179 4.179 5 C -0.004 4.004 6 N -0.390 5.390 7 C 0.387 3.613 8 O -0.373 6.373 9 C -0.247 4.247 10 N -0.346 5.346 11 S 0.432 5.568 12 N -0.473 5.473 13 C 0.165 3.835 14 O -0.565 6.565 15 N -0.359 5.359 16 C 0.247 3.753 17 O -0.321 6.321 18 C 0.338 3.662 19 F -0.143 7.143 20 F -0.132 7.132 21 F -0.198 7.198 22 F -0.113 7.113 23 F -0.217 7.217 24 H 0.095 0.905 25 H 0.084 0.916 26 H 0.083 0.917 27 H 0.116 0.884 28 H 0.101 0.899 29 H 0.081 0.919 30 H 0.087 0.913 31 H 0.239 0.761 32 H 0.246 0.754 33 H 0.209 0.791 34 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -20.466 -3.421 -7.823 22.175 hybrid contribution 0.047 0.576 -1.655 1.753 sum -20.419 -2.845 -9.478 22.690 Atomic orbital electron populations 1.22213 0.93655 1.02941 1.03636 1.21232 0.94770 0.98066 0.81132 0.87811 1.22181 0.95894 1.02223 0.97604 1.21239 0.92098 0.98327 0.88746 1.45815 1.07756 1.58587 1.26802 1.17052 0.81309 0.79280 0.83679 1.90822 1.55108 1.43747 1.47629 1.22867 0.93721 1.08685 0.99398 1.72071 1.39048 1.14185 1.09331 1.81496 0.95178 1.51389 1.28710 1.77559 1.13267 1.35233 1.21260 1.20871 0.89926 0.85908 0.86748 1.93952 1.45665 1.59704 1.57181 1.45980 1.67426 1.14721 1.07818 1.20252 0.81393 0.89435 0.84220 1.91047 1.44980 1.13857 1.82265 1.31289 1.10236 0.67333 0.57331 1.99999 1.89781 1.70690 1.53784 1.99919 1.76747 1.82630 1.53862 1.99924 1.75117 1.57881 1.86902 1.99921 1.97366 1.72285 1.41773 1.99922 1.99102 1.44234 1.78413 0.90452 0.91567 0.91744 0.88439 0.89946 0.91925 0.91347 0.76107 0.75412 0.79140 0.79379 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 518. 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 -0.17 -0.59 9.48 37.16 0.35 -0.24 16 2 C 0.15 0.64 2.57 -67.93 -0.17 0.46 16 3 H 0.10 0.66 7.58 -51.93 -0.39 0.27 16 4 C -0.14 -0.67 4.87 -26.73 -0.13 -0.80 16 5 C 0.12 1.21 5.56 -4.04 -0.02 1.18 16 6 N -0.73 -10.70 5.55 -61.36 -0.34 -11.04 16 7 C 0.60 13.37 7.81 -12.48 -0.10 13.27 16 8 O -0.50 -13.12 15.72 -13.00 -0.20 -13.32 16 9 C -0.05 -1.35 6.69 -83.92 -0.56 -1.91 16 10 N -0.50 -10.59 10.83 24.02 0.26 -10.33 16 11 S 0.39 8.25 24.20 -107.50 -2.60 5.65 16 12 N -0.60 -16.64 12.18 28.49 0.35 -16.30 16 13 C 0.38 11.57 8.19 -17.49 -0.14 11.43 16 14 O -0.66 -23.36 17.64 -37.39 -0.66 -24.02 16 15 N -0.70 -1.59 4.53 -53.81 -0.24 -1.83 16 16 C 0.47 2.27 7.12 -10.99 -0.08 2.19 16 17 O -0.45 -4.69 12.13 5.56 0.07 -4.62 16 18 C 0.38 0.95 5.47 36.01 0.20 1.15 16 19 F -0.14 -2.58 16.66 2.25 0.04 -2.54 16 20 F -0.13 -1.82 13.71 2.25 0.03 -1.79 16 21 F -0.20 -2.65 15.88 2.25 0.04 -2.62 16 22 F -0.12 -1.69 13.71 2.25 0.03 -1.66 16 23 F -0.22 -2.72 15.87 2.25 0.04 -2.68 16 24 H 0.08 0.26 8.14 -51.93 -0.42 -0.16 16 25 H 0.07 0.35 8.14 -51.93 -0.42 -0.08 16 26 H 0.06 0.15 8.14 -51.93 -0.42 -0.27 16 27 H 0.10 0.44 8.14 -51.93 -0.42 0.02 16 28 H 0.08 0.25 8.14 -51.93 -0.42 -0.17 16 29 H 0.06 0.59 7.75 -51.93 -0.40 0.19 16 30 H 0.07 0.81 8.14 -51.93 -0.42 0.38 16 31 H 0.40 5.10 7.96 -40.82 -0.32 4.77 16 32 H 0.41 -0.56 8.60 -40.82 -0.35 -0.91 16 33 H 0.19 -0.37 7.65 -51.93 -0.40 -0.76 16 34 H 0.19 -0.62 7.65 -51.93 -0.40 -1.02 16 LS Contribution 332.40 15.07 5.01 5.01 Total: -1.00 -49.44 332.40 -3.66 -53.10 By element: Atomic # 1 Polarization: 7.05 SS G_CDS: -4.80 Total: 2.25 kcal Atomic # 6 Polarization: 27.39 SS G_CDS: -0.66 Total: 26.73 kcal Atomic # 7 Polarization: -39.52 SS G_CDS: 0.02 Total: -39.49 kcal Atomic # 8 Polarization: -41.17 SS G_CDS: -0.80 Total: -41.96 kcal Atomic # 9 Polarization: -11.46 SS G_CDS: 0.17 Total: -11.29 kcal Atomic # 16 Polarization: 8.25 SS G_CDS: -2.60 Total: 5.65 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -49.44 -3.66 -53.10 kcal The number of atoms in the molecule is 34 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. REAL300032973584.mol2 35 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 316.706 kcal (2) G-P(sol) polarization free energy of solvation -49.445 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 267.261 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.658 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.102 kcal (6) G-S(sol) free energy of system = (1) + (5) 263.603 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.87 seconds