Wall clock time and date at job start Thu Jan 16 2020 19:05:18 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 1.09001 * 109.46801 * 2 1 4 4 C 1.52997 * 109.47127 * 239.99728 * 2 1 3 5 5 N 1.46503 * 109.47014 * 184.99892 * 4 2 1 6 6 C 1.34778 * 119.99700 * 179.97438 * 5 4 2 7 7 O 1.21593 * 120.00055 * 0.02562 * 6 5 4 8 8 C 1.47506 * 119.99750 * 180.02562 * 6 5 4 9 9 N 1.31177 * 122.57883 * 0.29887 * 8 6 5 10 10 S 1.56194 * 108.93420 * 179.97438 * 9 8 6 11 11 N 1.69339 * 97.40270 * 0.02562 * 10 9 8 12 12 C 1.30927 * 106.29481 * 359.74782 * 11 10 9 13 13 O 1.35792 * 123.73623 * 180.02562 * 12 11 10 14 14 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 15 15 C 1.34773 * 119.99910 * 275.00232 * 14 2 1 16 16 O 1.21288 * 120.00271 * 359.97438 * 15 14 2 17 17 C 1.50699 * 119.99928 * 179.97438 * 15 14 2 18 Xx 1.81000 * 109.47331 * 179.97438 * 17 15 14 19 18 F 6.49543 * 100.95400 * 76.68245 * 2 1 3 20 19 F 1.60997 * 90.00296 * 315.00130 * 18 17 15 21 20 F 1.61007 * 90.00142 * 134.99878 * 18 17 15 22 21 F 1.61008 * 89.99999 * 45.00105 * 18 17 15 23 22 F 1.60997 * 90.00321 * 225.00060 * 18 17 15 24 23 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 27 26 H 1.08998 * 109.47192 * 305.00392 * 4 2 1 28 27 H 1.08998 * 109.46934 * 65.00238 * 4 2 1 29 28 H 0.96997 * 120.00215 * 0.02562 * 5 4 2 30 29 H 0.96995 * 120.00293 * 94.99410 * 14 2 1 31 30 H 1.09000 * 109.47712 * 299.99892 * 17 15 14 32 31 H 1.08995 * 109.47183 * 60.00106 * 17 15 14 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 1.8933 1.0277 0.0000 4 6 2.0401 -0.7213 -1.2492 5 7 3.5001 -0.8264 -1.1905 6 6 4.1731 -1.4292 -2.1906 7 8 3.5684 -1.8855 -3.1418 8 6 5.6431 -1.5356 -2.1313 9 7 6.3452 -1.0666 -1.1273 10 16 7.8584 -1.3499 -1.3911 11 7 7.6777 -2.1279 -2.8843 12 6 6.3929 -2.1468 -3.1356 13 8 5.8512 -2.6939 -4.2541 14 7 2.0184 -0.6906 1.1962 15 6 2.1470 -0.0182 2.3571 16 8 1.8590 1.1587 2.4115 17 6 2.6488 -0.7288 3.5877 18 9 2.7643 1.4689 6.2056 19 9 3.3916 1.5366 4.0175 20 9 2.0293 -0.6677 5.9289 21 9 1.2526 0.9883 4.5729 22 9 4.1682 -0.1194 5.3733 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.6054 -1.7198 -1.2951 27 1 1.7517 -0.1584 -2.1369 28 1 3.9825 -0.4628 -0.4316 29 1 2.2490 -1.6317 1.1527 30 1 1.9759 -1.5506 3.8326 31 1 3.6479 -1.1213 3.3987 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300033137673.mol2 32 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:05:18 Heat of formation + Delta-G solvation = 272.051758 kcal Electronic energy + Delta-G solvation = -29557.380553 eV Core-core repulsion = 24011.373260 eV Total energy + Delta-G solvation = -5546.007293 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 337.053 amu Computer time = 6.95 seconds Orbital eigenvalues (eV) -43.57879 -43.46875 -42.75989 -42.50831 -42.28659 -40.83618 -39.53007 -37.81220 -36.67806 -34.04921 -32.75350 -32.08433 -30.01537 -29.53004 -27.13910 -24.81637 -22.35567 -21.42595 -20.60959 -19.10112 -18.40621 -17.70047 -17.29674 -16.75760 -16.46335 -15.66888 -15.17840 -14.83818 -14.40658 -14.30654 -14.16770 -13.85531 -13.78852 -13.70123 -13.31317 -13.22832 -13.16829 -12.98510 -12.96444 -12.78291 -12.60136 -12.51026 -12.41211 -12.27256 -12.04265 -11.99321 -11.55781 -11.41580 -11.27980 -10.96532 -10.76020 -10.50080 -10.44524 -10.08090 -9.96528 -9.48250 -9.07781 -8.91838 -8.52774 -7.51849 -6.45114 -3.98400 -3.76949 -2.34797 1.38536 1.44640 1.72322 2.60322 3.18902 3.28488 3.34467 3.44111 3.46873 3.49919 4.17479 4.52964 4.60746 4.74188 5.03469 5.21368 5.33086 5.44224 5.65659 5.72103 5.79346 6.02664 6.32851 6.56396 6.64006 7.00940 7.73825 8.41981 8.74951 9.35710 Molecular weight = 337.05amu Principal moments of inertia in cm(-1) A = 0.014350 B = 0.003456 C = 0.002927 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1950.766868 B = 8099.312621 C = 9564.456287 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.137 3.863 3 H 0.106 0.894 4 C 0.113 3.887 5 N -0.737 5.737 6 C 0.607 3.393 7 O -0.499 6.499 8 C -0.057 4.057 9 N -0.501 5.501 10 S 0.399 5.601 11 N -0.597 5.597 12 C 0.384 3.616 13 O -0.658 6.658 14 N -0.704 5.704 15 C 0.468 3.532 16 O -0.453 6.453 17 C 0.358 3.642 18 F -0.002 7.002 19 F -0.069 7.069 20 F -0.205 7.205 21 F -0.210 7.210 22 F -0.276 7.276 23 H 0.079 0.921 24 H 0.066 0.934 25 H 0.069 0.931 26 H 0.077 0.923 27 H 0.090 0.910 28 H 0.403 0.597 29 H 0.412 0.588 30 H 0.176 0.824 31 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.353 2.515 14.843 18.856 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 -0.223 4.223 2 C 0.035 3.965 3 H 0.124 0.876 4 C -0.011 4.011 5 N -0.394 5.394 6 C 0.389 3.611 7 O -0.370 6.370 8 C -0.249 4.249 9 N -0.348 5.348 10 S 0.439 5.561 11 N -0.473 5.473 12 C 0.166 3.834 13 O -0.566 6.566 14 N -0.359 5.359 15 C 0.250 3.750 16 O -0.324 6.324 17 C 0.310 3.690 18 F -0.001 7.001 19 F -0.069 7.069 20 F -0.203 7.203 21 F -0.206 7.206 22 F -0.273 7.273 23 H 0.098 0.902 24 H 0.085 0.915 25 H 0.088 0.912 26 H 0.095 0.905 27 H 0.108 0.892 28 H 0.238 0.762 29 H 0.248 0.752 30 H 0.193 0.807 31 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -10.644 3.198 14.629 18.372 hybrid contribution -0.966 -0.091 0.330 1.025 sum -11.610 3.107 14.959 19.189 Atomic orbital electron populations 1.22155 0.92962 1.03271 1.03868 1.21575 0.95477 0.98162 0.81296 0.87573 1.21636 0.81522 1.01524 0.96430 1.45862 1.06150 1.62340 1.25036 1.17040 0.84765 0.77563 0.81744 1.90830 1.67999 1.45993 1.32194 1.22831 0.96046 1.10266 0.95748 1.72061 1.11420 1.21857 1.29471 1.81550 1.05976 1.48959 1.19631 1.77563 1.20024 1.37259 1.12451 1.20862 0.85294 0.86126 0.91120 1.93950 1.75999 1.60167 1.26437 1.45902 1.67417 1.14935 1.07661 1.20286 0.81090 0.89387 0.84244 1.91042 1.44802 1.14163 1.82402 1.31013 1.09099 0.70724 0.58212 1.99968 1.94515 1.14985 1.90666 1.99949 1.25898 1.91878 1.89139 1.99916 1.94018 1.35378 1.91015 1.99915 1.30810 1.95478 1.94438 1.99928 1.85721 1.64060 1.77616 0.90205 0.91501 0.91188 0.90459 0.89205 0.76170 0.75228 0.80669 0.79670 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 150. 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 -0.16 -0.89 9.48 37.16 0.35 -0.54 16 2 C 0.14 0.90 2.73 -67.93 -0.19 0.72 16 3 H 0.11 0.85 7.58 -51.93 -0.39 0.46 16 4 C 0.11 1.08 5.23 -4.04 -0.02 1.06 16 5 N -0.74 -10.13 5.38 -61.36 -0.33 -10.46 16 6 C 0.61 12.83 7.81 -12.48 -0.10 12.73 16 7 O -0.50 -12.53 15.72 -13.01 -0.20 -12.74 16 8 C -0.06 -1.37 6.69 -83.92 -0.56 -1.94 16 9 N -0.50 -10.35 10.83 24.02 0.26 -10.09 16 10 S 0.40 8.29 24.20 -107.50 -2.60 5.69 16 11 N -0.60 -16.40 12.18 28.49 0.35 -16.05 16 12 C 0.38 11.36 8.19 -17.49 -0.14 11.22 16 13 O -0.66 -22.97 17.64 -37.38 -0.66 -23.63 16 14 N -0.70 -3.12 4.52 -53.80 -0.24 -3.36 16 15 C 0.47 2.93 7.12 -10.99 -0.08 2.85 16 16 O -0.45 -5.07 12.13 5.55 0.07 -5.00 16 17 C 0.36 1.43 5.47 36.01 0.20 1.63 16 18 F 0.00 -0.02 16.66 2.25 0.04 0.01 16 19 F -0.07 -0.97 13.71 2.25 0.03 -0.94 16 20 F -0.20 -2.59 15.87 2.25 0.04 -2.55 16 21 F -0.21 -2.97 13.71 2.25 0.03 -2.94 16 22 F -0.28 -3.76 15.88 2.25 0.04 -3.72 16 23 H 0.08 0.41 8.14 -51.93 -0.42 -0.02 16 24 H 0.07 0.29 8.14 -51.93 -0.42 -0.13 16 25 H 0.07 0.46 8.14 -51.93 -0.42 0.04 16 26 H 0.08 0.70 8.14 -51.93 -0.42 0.28 16 27 H 0.09 0.93 8.14 -51.93 -0.42 0.51 16 28 H 0.40 4.93 7.63 -40.82 -0.31 4.62 16 29 H 0.41 0.71 8.60 -40.82 -0.35 0.36 16 30 H 0.18 -0.18 7.65 -51.93 -0.40 -0.57 16 31 H 0.19 0.01 7.65 -51.93 -0.40 -0.39 16 LS Contribution 310.96 15.07 4.69 4.69 Total: -1.00 -45.19 310.96 -3.01 -48.20 By element: Atomic # 1 Polarization: 9.12 SS G_CDS: -3.96 Total: 5.16 kcal Atomic # 6 Polarization: 28.27 SS G_CDS: -0.54 Total: 27.74 kcal Atomic # 7 Polarization: -40.00 SS G_CDS: 0.03 Total: -39.97 kcal Atomic # 8 Polarization: -40.56 SS G_CDS: -0.80 Total: -41.36 kcal Atomic # 9 Polarization: -10.31 SS G_CDS: 0.17 Total: -10.14 kcal Atomic # 16 Polarization: 8.29 SS G_CDS: -2.60 Total: 5.69 kcal Total LS contribution 4.69 Total: 4.69 kcal Total: -45.19 -3.01 -48.20 kcal The number of atoms in the molecule is 31 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. REAL300033137673.mol2 32 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 320.250 kcal (2) G-P(sol) polarization free energy of solvation -45.188 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.062 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.010 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.198 kcal (6) G-S(sol) free energy of system = (1) + (5) 272.052 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.95 seconds