Wall clock time and date at job start Tue Jan 14 2020 11:57:19 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 4 S 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 5 C 1.76196 * 100.00314 * 179.97438 * 4 3 2 6 6 N 1.30190 * 125.67868 * 0.31323 * 5 4 3 7 7 N 1.40165 * 108.03612 * 179.97438 * 6 5 4 8 8 C 1.34905 * 107.41132 * 359.97438 * 7 6 5 9 9 O 1.21828 * 126.21614 * 179.97438 * 8 7 6 10 10 N 1.34793 * 107.57334 * 359.73821 * 8 7 6 11 11 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 12 12 C 1.46497 * 119.99525 * 0.02562 * 11 2 1 13 13 C 1.52999 * 109.46992 * 179.97438 * 12 11 2 14 14 N 1.46500 * 109.47528 * 179.97438 * 13 12 11 15 15 C 1.34773 * 120.00431 * 179.97438 * 14 13 12 16 16 O 1.21283 * 120.00093 * 0.02562 * 15 14 13 17 17 C 1.50707 * 120.00099 * 179.97438 * 15 14 13 18 Xx 1.80998 * 109.46895 * 180.02562 * 17 15 14 19 18 F 8.93005 * 132.53389 * 180.02562 * 11 1 2 20 19 F 1.61001 * 90.00142 * 315.00324 * 18 17 15 21 20 F 1.61001 * 89.99858 * 135.00324 * 18 17 15 22 21 F 1.61003 * 90.00160 * 45.00073 * 18 17 15 23 22 F 1.60997 * 90.00067 * 225.00265 * 18 17 15 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 0.96998 * 126.29436 * 179.97438 * 7 6 5 27 26 H 0.97000 * 119.99894 * 179.97438 * 11 2 1 28 27 H 1.08995 * 109.47421 * 299.99467 * 12 11 2 29 28 H 1.09001 * 109.47621 * 60.00103 * 12 11 2 30 29 H 1.09009 * 109.47378 * 299.99899 * 13 12 11 31 30 H 1.08993 * 109.47209 * 59.99808 * 13 12 11 32 31 H 0.97000 * 119.99456 * 0.02562 * 14 13 12 33 32 H 1.08995 * 109.47030 * 300.00429 * 17 15 14 34 33 H 1.09001 * 109.46867 * 60.00446 * 17 15 14 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 16 0.7901 2.6808 -0.0008 5 6 1.9100 4.0410 0.0001 6 7 3.2091 3.9551 -0.0047 7 7 3.7301 5.2562 -0.0025 8 6 2.6852 6.1095 0.0032 9 8 2.7494 7.3261 0.0070 10 7 1.5572 5.3716 -0.0013 11 7 1.8868 -1.1671 0.0057 12 6 1.1543 -2.4358 0.0113 13 6 2.1486 -3.5987 0.0164 14 7 1.4162 -4.8675 0.0226 15 6 2.0901 -6.0346 0.0274 16 8 3.3029 -6.0346 0.0270 17 6 1.3366 -7.3398 0.0344 18 9 3.5592 -9.9391 0.0454 19 9 3.3774 -7.9812 -1.1023 20 9 1.6484 -9.4497 1.1830 21 9 3.3790 -7.9700 1.1745 22 9 1.6469 -9.4609 -1.0939 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 4.6693 5.4986 -0.0047 26 1 2.8568 -1.1670 0.0053 27 1 0.5274 -2.4895 0.9013 28 1 0.5280 -2.4978 -0.8787 29 1 2.7753 -3.5449 -0.8739 30 1 2.7752 -3.5370 0.9061 31 1 0.4462 -4.8675 0.0226 32 1 0.7109 -7.3933 0.9252 33 1 0.7090 -7.4017 -0.8547 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. 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 REAL300024609609.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:57:19 Heat of formation + Delta-G solvation = 298.404595 kcal Electronic energy + Delta-G solvation = -29298.174231 eV Core-core repulsion = 23532.346152 eV Total energy + Delta-G solvation = -5765.828078 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.064 amu Computer time = 5.85 seconds Orbital eigenvalues (eV) -43.59874 -43.49607 -43.14067 -43.01113 -42.52459 -40.97667 -39.86195 -39.38259 -36.80162 -34.94416 -34.83400 -31.91823 -30.43018 -30.09396 -28.40479 -27.64739 -23.59136 -22.12461 -21.40954 -20.85382 -19.39794 -18.76108 -17.54432 -17.39679 -16.89468 -16.50955 -16.31384 -16.04725 -15.30270 -15.15753 -15.01051 -14.45474 -14.38427 -14.07321 -14.01632 -13.93360 -13.86282 -13.61695 -13.45045 -13.34768 -13.15645 -12.99025 -12.98165 -12.70593 -12.56788 -12.49976 -12.36448 -12.32265 -12.31332 -11.74068 -11.33026 -11.19822 -10.93736 -10.83679 -10.42857 -10.24324 -10.12288 -10.04610 -9.60227 -8.75483 -8.39291 -7.91957 -6.99587 -6.29963 -4.33526 -3.88418 -2.67828 1.04997 1.27963 1.83933 2.36436 2.72337 2.82743 2.97853 3.12106 3.15543 3.63430 3.78875 4.24284 4.50076 4.61807 4.79271 4.88734 5.04442 5.18079 5.18640 5.25003 5.51727 5.88395 5.94808 6.66491 6.94304 6.98731 7.54684 7.85048 8.10388 8.47101 9.93737 10.24819 Molecular weight = 352.06amu Principal moments of inertia in cm(-1) A = 0.035048 B = 0.001474 C = 0.001440 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 798.717441 B =18994.895260 C =19445.280653 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.518 6.518 2 C 0.541 3.459 3 C -0.154 4.154 4 S 0.059 5.941 5 C 0.200 3.800 6 N -0.397 5.397 7 N -0.584 5.584 8 C 0.579 3.421 9 O -0.646 6.646 10 N -0.650 5.650 11 N -0.730 5.730 12 C 0.110 3.890 13 C 0.109 3.891 14 N -0.708 5.708 15 C 0.464 3.536 16 O -0.439 6.439 17 C 0.366 3.634 18 F -0.026 7.026 19 F -0.151 7.151 20 F -0.153 7.153 21 F -0.165 7.165 22 F -0.277 7.277 23 H 0.119 0.881 24 H 0.119 0.881 25 H 0.403 0.597 26 H 0.407 0.593 27 H 0.080 0.920 28 H 0.080 0.920 29 H 0.089 0.911 30 H 0.089 0.911 31 H 0.412 0.588 32 H 0.184 0.816 33 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.720 -32.428 0.644 32.776 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 -0.392 6.392 2 C 0.326 3.674 3 C -0.306 4.306 4 S 0.284 5.716 5 C -0.193 4.193 6 N -0.241 5.241 7 N -0.333 5.333 8 C 0.272 3.728 9 O -0.530 6.530 10 N -0.424 5.424 11 N -0.385 5.385 12 C -0.015 4.015 13 C -0.013 4.013 14 N -0.365 5.365 15 C 0.246 3.754 16 O -0.310 6.310 17 C 0.319 3.681 18 F -0.025 7.025 19 F -0.149 7.149 20 F -0.153 7.153 21 F -0.162 7.162 22 F -0.273 7.273 23 H 0.137 0.863 24 H 0.137 0.863 25 H 0.244 0.756 26 H 0.243 0.757 27 H 0.098 0.902 28 H 0.098 0.902 29 H 0.107 0.893 30 H 0.107 0.893 31 H 0.248 0.752 32 H 0.202 0.798 33 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -5.880 -31.904 0.631 32.447 hybrid contribution 2.762 -0.212 0.018 2.770 sum -3.118 -32.116 0.649 32.274 Atomic orbital electron populations 1.90755 1.13491 1.87067 1.47901 1.19930 0.87801 0.84399 0.75243 1.23507 1.03740 0.94568 1.08772 1.85649 1.02838 0.88777 1.94350 1.25927 0.93706 0.98017 1.01689 1.76845 1.08387 1.01847 1.37022 1.48605 1.08939 1.04280 1.71524 1.19518 0.82594 0.87837 0.82890 1.90709 1.86037 1.10512 1.65733 1.74371 1.24476 0.97745 1.45836 1.45614 1.10702 1.04549 1.77654 1.21349 0.94240 0.81986 1.03917 1.21717 0.94810 0.79889 1.04893 1.45452 1.11123 1.03926 1.75965 1.20280 0.90007 0.84685 0.80452 1.91070 1.12104 1.83810 1.43968 1.30881 0.66866 0.59566 1.10827 1.99969 1.93655 1.26562 1.82358 1.99908 1.95723 1.28576 1.90699 1.99956 1.72860 1.78856 1.63590 1.99928 1.57605 1.59879 1.98772 1.99928 1.99606 1.96215 1.31598 0.86295 0.86299 0.75579 0.75743 0.90191 0.90205 0.89272 0.89263 0.75212 0.79841 0.79720 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 117. 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 -0.52 -7.56 15.86 5.55 0.09 -7.48 16 2 C 0.54 6.08 7.85 -10.98 -0.09 6.00 16 3 C -0.15 -2.10 5.67 36.01 0.20 -1.89 16 4 S 0.06 1.16 21.45 -107.50 -2.31 -1.15 16 5 C 0.20 5.15 8.33 -88.19 -0.73 4.41 16 6 N -0.40 -9.93 11.98 30.72 0.37 -9.56 16 7 N -0.58 -15.62 7.39 27.70 0.20 -15.42 16 8 C 0.58 18.21 9.41 -86.79 -0.82 17.40 16 9 O -0.65 -22.02 18.06 5.07 0.09 -21.93 16 10 N -0.65 -19.92 11.63 -16.34 -0.19 -20.11 16 11 N -0.73 -4.48 5.56 -60.30 -0.33 -4.82 16 12 C 0.11 0.35 5.79 -4.04 -0.02 0.32 16 13 C 0.11 0.16 5.79 -4.04 -0.02 0.14 16 14 N -0.71 0.62 5.56 -60.29 -0.33 0.29 16 15 C 0.46 0.93 7.15 -10.98 -0.08 0.85 16 16 O -0.44 -3.53 12.46 5.55 0.07 -3.46 16 17 C 0.37 -0.22 5.47 36.01 0.20 -0.03 16 18 F -0.03 -0.35 16.66 2.25 0.04 -0.31 16 19 F -0.15 -1.75 13.71 2.25 0.03 -1.72 16 20 F -0.15 -1.34 15.87 2.25 0.04 -1.30 16 21 F -0.16 -1.82 13.71 2.25 0.03 -1.79 16 22 F -0.28 -2.83 15.87 2.25 0.04 -2.80 16 23 H 0.12 1.53 8.14 -51.91 -0.42 1.10 16 24 H 0.12 1.53 8.14 -51.92 -0.42 1.10 16 25 H 0.40 9.34 8.96 -182.55 -1.64 7.71 16 26 H 0.41 1.60 8.47 -40.82 -0.35 1.25 16 27 H 0.08 0.25 8.14 -51.93 -0.42 -0.17 16 28 H 0.08 0.26 8.14 -51.93 -0.42 -0.17 16 29 H 0.09 0.20 8.14 -51.92 -0.42 -0.22 16 30 H 0.09 0.19 8.14 -51.93 -0.42 -0.23 16 31 H 0.41 -1.98 8.47 -40.82 -0.35 -2.33 16 32 H 0.18 -1.09 7.65 -51.93 -0.40 -1.49 16 33 H 0.19 -0.99 7.65 -51.93 -0.40 -1.38 16 LS Contribution 331.29 15.07 4.99 4.99 Total: -1.00 -49.98 331.29 -4.20 -54.18 By element: Atomic # 1 Polarization: 10.84 SS G_CDS: -5.66 Total: 5.18 kcal Atomic # 6 Polarization: 28.56 SS G_CDS: -1.36 Total: 27.20 kcal Atomic # 7 Polarization: -49.33 SS G_CDS: -0.29 Total: -49.62 kcal Atomic # 8 Polarization: -33.12 SS G_CDS: 0.25 Total: -32.87 kcal Atomic # 9 Polarization: -8.09 SS G_CDS: 0.17 Total: -7.92 kcal Atomic # 16 Polarization: 1.16 SS G_CDS: -2.31 Total: -1.15 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -49.98 -4.20 -54.18 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. REAL300024609609.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 352.585 kcal (2) G-P(sol) polarization free energy of solvation -49.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 302.606 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.201 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.180 kcal (6) G-S(sol) free energy of system = (1) + (5) 298.405 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.85 seconds