Wall clock time and date at job start Mon Jan 13 2020 18:27:07 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 1.21920 * 1 3 3 O 1.21918 * 119.99734 * 2 1 4 4 C 1.50701 * 119.99936 * 179.72689 * 2 1 3 5 5 C 1.52998 * 109.47225 * 359.97438 * 4 2 1 6 6 C 1.53002 * 109.47370 * 179.97438 * 5 4 2 7 7 C 1.52998 * 109.47370 * 180.02562 * 6 5 4 8 8 C 1.50701 * 109.47225 * 180.02562 * 7 6 5 9 9 O 1.21290 * 119.99864 * 0.02562 * 8 7 6 10 10 N 1.34778 * 119.99986 * 180.02562 * 8 7 6 11 11 C 1.39919 * 119.99543 * 175.36663 * 10 8 7 12 12 C 1.38849 * 120.07551 * 35.33345 * 11 10 8 13 13 C 1.38139 * 119.92802 * 180.02562 * 12 11 10 14 14 C 1.38259 * 120.07088 * 0.02562 * 13 12 11 15 15 C 1.38306 * 120.14247 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.96391 * 180.02562 * 15 14 13 17 16 F 8.96543 * 159.54130 * 236.89140 * 7 1 2 18 17 F 1.61001 * 90.00057 * 314.99943 * 16 15 14 19 18 F 1.60997 * 90.00123 * 135.00205 * 16 15 14 20 19 F 1.60998 * 89.99963 * 44.99947 * 16 15 14 21 20 F 1.61001 * 89.99621 * 225.00196 * 16 15 14 22 21 C 1.38091 * 120.06736 * 359.68596 * 15 14 13 23 22 H 1.08995 * 109.47150 * 120.00339 * 4 2 1 24 23 H 1.09000 * 109.47123 * 239.99778 * 4 2 1 25 24 H 1.09004 * 109.47425 * 300.00104 * 5 4 2 26 25 H 1.09000 * 109.47008 * 60.00006 * 5 4 2 27 26 H 1.08995 * 109.47135 * 300.00717 * 6 5 4 28 27 H 1.09008 * 109.46835 * 60.00349 * 6 5 4 29 28 H 1.09004 * 109.46996 * 300.00495 * 7 6 5 30 29 H 1.09000 * 109.47008 * 60.00076 * 7 6 5 31 30 H 0.96993 * 119.99659 * 355.35691 * 10 8 7 32 31 H 1.07992 * 120.03668 * 359.97438 * 12 11 10 33 32 H 1.08001 * 119.96381 * 179.97438 * 13 12 11 34 33 H 1.07999 * 119.92674 * 179.97438 * 14 13 12 35 34 H 1.07999 * 120.03060 * 180.02562 * 22 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9785 -2.4680 0.0124 6 6 1.7434 -3.7931 0.0181 7 6 0.7492 -4.9560 0.0236 8 6 1.5027 -6.2611 0.0298 9 8 2.7156 -6.2610 0.0303 10 7 0.8288 -7.4282 0.0349 11 6 1.5251 -8.6384 -0.0572 12 6 2.7672 -8.7743 0.5482 13 6 3.4522 -9.9703 0.4549 14 6 2.9025 -11.0310 -0.2409 15 6 1.6654 -10.8988 -0.8451 16 9 0.3123 -13.5298 -2.5604 17 9 2.3706 -12.5578 -2.4634 18 9 -0.4705 -12.0239 -1.0452 19 9 1.3614 -13.2847 -0.5562 20 9 0.5388 -11.2970 -2.9522 21 6 0.9725 -9.7082 -0.7496 22 1 2.5994 -1.3671 -0.8834 23 1 2.5994 -1.3586 0.8964 24 1 0.3521 -2.4059 0.9023 25 1 0.3515 -2.4147 -0.8776 26 1 2.3695 -3.8549 -0.8720 27 1 2.3707 -3.8466 0.9080 28 1 0.1228 -4.8942 0.9135 29 1 0.1223 -4.9022 -0.8664 30 1 -0.1388 -7.4292 0.1025 31 1 3.1977 -7.9458 1.0908 32 1 4.4186 -10.0765 0.9253 33 1 3.4403 -11.9649 -0.3127 34 1 0.0064 -9.6058 -1.2213 RHF calculation, no. of doubly occupied orbitals= 60 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). 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 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 REAL300000674722.mol2 35 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 18:27:07 Heat of formation + Delta-G solvation = 219.643239 kcal Electronic energy + Delta-G solvation = -27349.974036 eV Core-core repulsion = 22064.357245 eV Total energy + Delta-G solvation = -5285.616792 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 314.095 amu Computer time = 27.22 seconds Orbital eigenvalues (eV) -43.26768 -43.10264 -43.06994 -42.95755 -42.65003 -41.63285 -39.66543 -37.18792 -35.82134 -34.72298 -32.17461 -32.15962 -31.31874 -29.69294 -25.43973 -23.91112 -23.29741 -21.09768 -20.57938 -18.67183 -17.64774 -17.45420 -17.34359 -16.67050 -15.90953 -15.25830 -14.93578 -14.58472 -14.50412 -14.29967 -13.99017 -13.97955 -13.64187 -13.51712 -13.29753 -13.17311 -13.14298 -13.06879 -13.06028 -13.01643 -12.81657 -12.78142 -12.66233 -12.48299 -12.11592 -12.03335 -11.52754 -11.29389 -11.11287 -10.86292 -10.81460 -10.58918 -10.40199 -10.27663 -10.24388 -9.88670 -9.43985 -7.59568 -7.48846 -7.00103 -4.18751 -3.68074 -2.70123 -0.26814 -0.19967 1.82894 2.03911 2.36801 3.21389 3.52098 3.64529 3.86434 3.96657 4.29060 4.45824 4.76745 4.83103 4.92595 4.99898 5.03959 5.18606 5.42517 5.50142 5.60265 5.79854 5.80085 6.11015 6.42514 6.45583 6.51309 6.61726 7.03186 7.13083 7.14020 7.35437 10.60509 10.98129 Molecular weight = 314.10amu Principal moments of inertia in cm(-1) A = 0.030277 B = 0.002341 C = 0.002261 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 924.577454 B =11960.201810 C =12383.608392 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.488 3.512 3 O -0.707 6.707 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.107 4.107 7 C -0.137 4.137 8 C 0.521 3.479 9 O -0.505 6.505 10 N -0.673 5.673 11 C 0.214 3.786 12 C -0.107 4.107 13 C -0.039 4.039 14 C -0.128 4.128 15 C 0.390 3.610 16 F -0.139 7.139 17 F -0.161 7.161 18 F -0.174 7.174 19 F -0.170 7.170 20 F -0.161 7.161 21 C -0.153 4.153 22 H 0.056 0.944 23 H 0.056 0.944 24 H 0.061 0.939 25 H 0.061 0.939 26 H 0.066 0.934 27 H 0.067 0.933 28 H 0.104 0.896 29 H 0.104 0.896 30 H 0.424 0.576 31 H 0.180 0.820 32 H 0.184 0.816 33 H 0.179 0.821 34 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.889 -28.894 3.534 29.368 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 -0.617 6.617 2 C 0.324 3.676 3 O -0.624 6.624 4 C -0.224 4.224 5 C -0.132 4.132 6 C -0.145 4.145 7 C -0.176 4.176 8 C 0.311 3.689 9 O -0.377 6.377 10 N -0.320 5.320 11 C 0.116 3.884 12 C -0.127 4.127 13 C -0.057 4.057 14 C -0.146 4.146 15 C 0.383 3.617 16 F -0.139 7.139 17 F -0.159 7.159 18 F -0.172 7.172 19 F -0.168 7.168 20 F -0.159 7.159 21 C -0.173 4.173 22 H 0.075 0.925 23 H 0.075 0.925 24 H 0.080 0.920 25 H 0.079 0.921 26 H 0.085 0.915 27 H 0.085 0.915 28 H 0.123 0.877 29 H 0.123 0.877 30 H 0.262 0.738 31 H 0.197 0.803 32 H 0.201 0.799 33 H 0.197 0.803 34 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 4.538 -28.368 3.539 28.946 hybrid contribution -1.011 -1.598 -0.841 2.069 sum 3.527 -29.966 2.699 30.293 Atomic orbital electron populations 1.90588 1.18088 1.90729 1.62323 1.18334 0.86424 0.86564 0.76295 1.90616 1.74203 1.34912 1.62711 1.22568 0.99439 0.99679 1.00694 1.21236 0.97889 0.91482 1.02553 1.21556 0.97023 0.92841 1.03117 1.21860 1.00272 0.89937 1.05559 1.21611 0.88644 0.84999 0.73661 1.90723 1.14032 1.86843 1.46127 1.43958 1.11906 1.02913 1.73175 1.17268 0.93006 0.84611 0.93471 1.22052 0.93578 0.99309 0.97758 1.21342 1.00331 0.88242 0.95787 1.21831 0.92255 1.03572 0.96958 1.26262 0.86297 0.59404 0.89713 2.00000 1.41193 1.77773 1.94940 1.99922 1.24997 1.92887 1.98084 1.99920 1.46139 1.72444 1.98727 1.99919 1.58746 1.81983 1.76180 1.99921 1.72829 1.54809 1.88333 1.21303 1.06148 0.87481 1.02361 0.92487 0.92487 0.92039 0.92054 0.91493 0.91472 0.87736 0.87741 0.73791 0.80252 0.79885 0.80346 0.80049 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 732. 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 -24.52 16.88 -20.23 -0.34 -24.86 16 2 C 0.49 16.03 8.05 36.01 0.29 16.32 16 3 O -0.71 -25.95 18.00 -20.22 -0.36 -26.31 16 4 C -0.18 -4.48 5.78 -27.88 -0.16 -4.64 16 5 C -0.09 -1.79 4.50 -26.73 -0.12 -1.91 16 6 C -0.11 -1.44 4.50 -26.73 -0.12 -1.56 16 7 C -0.14 -1.15 5.70 -27.88 -0.16 -1.31 16 8 C 0.52 3.98 7.67 -10.98 -0.08 3.90 16 9 O -0.50 -5.34 13.43 5.55 0.07 -5.26 16 10 N -0.67 -2.94 5.34 -9.86 -0.05 -2.99 16 11 C 0.21 1.00 6.29 -83.70 -0.53 0.47 16 12 C -0.11 -0.42 8.70 -39.39 -0.34 -0.76 16 13 C -0.04 -0.08 10.04 -39.61 -0.40 -0.47 16 14 C -0.13 -0.53 8.62 -39.55 -0.34 -0.87 16 15 C 0.39 2.86 4.82 -39.61 -0.19 2.67 16 16 F -0.14 -2.43 16.66 2.25 0.04 -2.40 16 17 F -0.16 -2.19 15.31 2.25 0.03 -2.16 16 18 F -0.17 -2.39 15.29 2.25 0.03 -2.35 16 19 F -0.17 -2.28 15.30 2.25 0.03 -2.24 16 20 F -0.16 -2.28 15.32 2.25 0.03 -2.24 16 21 C -0.15 -0.83 8.54 -39.39 -0.34 -1.17 16 22 H 0.06 1.31 8.14 -51.93 -0.42 0.89 16 23 H 0.06 1.30 8.14 -51.93 -0.42 0.88 16 24 H 0.06 1.20 8.10 -51.93 -0.42 0.78 16 25 H 0.06 1.21 8.10 -51.93 -0.42 0.79 16 26 H 0.07 0.93 8.10 -51.93 -0.42 0.51 16 27 H 0.07 0.91 8.10 -51.92 -0.42 0.48 16 28 H 0.10 0.70 8.14 -51.93 -0.42 0.27 16 29 H 0.10 0.75 8.14 -51.93 -0.42 0.33 16 30 H 0.42 0.61 8.82 -40.82 -0.36 0.25 16 31 H 0.18 0.82 6.24 -52.49 -0.33 0.49 16 32 H 0.18 -0.26 8.06 -52.49 -0.42 -0.69 16 33 H 0.18 0.59 7.39 -52.49 -0.39 0.20 16 34 H 0.18 0.88 7.39 -52.49 -0.39 0.49 16 LS Contribution 317.63 15.07 4.79 4.79 Total: -1.00 -46.22 317.63 -3.47 -49.69 By element: Atomic # 1 Polarization: 10.92 SS G_CDS: -5.26 Total: 5.66 kcal Atomic # 6 Polarization: 13.16 SS G_CDS: -2.49 Total: 10.67 kcal Atomic # 7 Polarization: -2.94 SS G_CDS: -0.05 Total: -2.99 kcal Atomic # 8 Polarization: -55.80 SS G_CDS: -0.63 Total: -56.43 kcal Atomic # 9 Polarization: -11.57 SS G_CDS: 0.18 Total: -11.39 kcal Total LS contribution 4.79 Total: 4.79 kcal Total: -46.22 -3.47 -49.69 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. REAL300000674722.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 269.337 kcal (2) G-P(sol) polarization free energy of solvation -46.222 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 223.115 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.472 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.694 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.643 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.22 seconds