Wall clock time and date at job start Wed Jan 15 2020 09:52:13 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= 0 * 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 1.52997 * 1 3 3 C 1.52995 * 109.47713 * 2 1 4 4 C 1.50697 * 109.46982 * 63.12930 * 3 2 1 5 5 O 1.21929 * 119.99970 * 90.00194 * 4 3 2 6 6 O 1.21917 * 120.00449 * 270.00326 * 4 3 2 7 7 N 1.46892 * 109.47490 * 183.13372 * 3 2 1 8 8 H 1.00896 * 109.47422 * 302.89505 * 7 3 2 9 9 C 1.46901 * 109.47301 * 182.89730 * 7 3 2 10 10 C 1.46905 * 109.47255 * 62.89484 * 7 3 2 11 11 C 1.50699 * 109.47218 * 185.80757 * 10 7 3 12 12 C 1.38213 * 119.99964 * 270.27307 * 11 10 7 13 13 C 1.38250 * 120.00194 * 179.97438 * 12 11 10 14 14 C 1.38216 * 120.00101 * 359.97438 * 13 12 11 15 15 C 1.38257 * 119.99868 * 359.97438 * 14 13 12 16 Xx 1.80996 * 120.00069 * 179.97438 * 15 14 13 17 16 F 8.11949 * 155.09732 * 175.10145 * 2 1 3 18 17 F 1.60995 * 90.00240 * 314.99966 * 16 15 14 19 18 F 1.61008 * 89.99887 * 135.00046 * 16 15 14 20 19 F 1.60997 * 89.99945 * 45.00078 * 16 15 14 21 20 F 1.60999 * 90.00183 * 224.99598 * 16 15 14 22 21 C 1.38217 * 119.99560 * 359.81398 * 15 14 13 23 22 H 1.09000 * 109.47471 * 174.70340 * 1 2 3 24 23 H 1.09000 * 109.46994 * 294.71086 * 1 2 3 25 24 H 1.09004 * 109.47022 * 54.70564 * 1 2 3 26 25 H 1.08996 * 109.47290 * 120.00317 * 2 1 3 27 26 H 1.09001 * 109.47268 * 239.99896 * 2 1 3 28 27 H 1.09003 * 109.46739 * 303.13600 * 3 2 1 29 28 H 1.08993 * 109.47479 * 59.99618 * 9 7 3 30 29 H 1.09002 * 109.47461 * 180.02562 * 9 7 3 31 30 H 1.08999 * 109.46922 * 299.99840 * 9 7 3 32 31 H 1.08993 * 109.47073 * 305.81165 * 10 7 3 33 32 H 1.09002 * 109.46980 * 65.80585 * 10 7 3 34 33 H 1.08004 * 120.00355 * 359.97438 * 12 11 10 35 34 H 1.07998 * 120.00331 * 179.97438 * 13 12 11 36 35 H 1.07999 * 120.00563 * 179.97438 * 14 13 12 37 36 H 1.08008 * 119.99330 * 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 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 6 1.6022 2.1301 1.2674 5 8 2.3130 2.0942 2.2574 6 8 0.5371 2.7222 1.3030 7 7 3.5071 1.4430 -0.0757 8 1 3.8839 0.9121 0.6951 9 6 4.0004 2.8249 -0.0058 10 6 3.9323 0.8348 -1.3435 11 6 5.4336 0.7052 -1.3599 12 6 6.2108 1.7356 -1.8543 13 6 7.5881 1.6170 -1.8689 14 6 8.1880 0.4682 -1.3886 15 6 7.4106 -0.5621 -0.8930 16 9 8.8945 -3.4065 0.2919 17 9 9.1688 -2.0948 -1.5472 18 9 7.2232 -2.0390 1.0180 19 9 9.2720 -1.1725 0.5320 20 9 7.1201 -2.9612 -1.0612 21 6 6.0338 -0.4417 -0.8745 22 1 -0.3634 -1.0232 -0.0949 23 1 -0.3633 0.4296 0.9336 24 1 -0.3633 0.5938 -0.8388 25 1 1.8933 -0.5139 0.8899 26 1 1.8933 -0.5138 -0.8900 27 1 1.6316 1.9722 -0.8606 28 1 3.6850 3.2763 0.9348 29 1 5.0890 2.8255 -0.0625 30 1 3.5934 3.3986 -0.8385 31 1 3.4812 -0.1526 -1.4420 32 1 3.6128 1.4646 -2.1738 33 1 5.7422 2.6336 -2.2293 34 1 8.1954 2.4220 -2.2556 35 1 9.2639 0.3753 -1.4003 36 1 5.4266 -1.2465 -0.4869 RHF calculation, no. of doubly occupied orbitals= 58 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=0 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 REAL300010613780.mol2 37 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 09:52:13 Heat of formation + Delta-G solvation = 360.481838 kcal Electronic energy + Delta-G solvation = -28049.248271 eV Core-core repulsion = 23047.453673 eV Total energy + Delta-G solvation = -5001.794597 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 301.119 amu Computer time = 22.86 seconds Orbital eigenvalues (eV) -44.19769 -44.05396 -43.94369 -43.87470 -43.74623 -43.70949 -41.63052 -38.90433 -35.34729 -34.81459 -34.20280 -33.43548 -30.16440 -29.12407 -26.54996 -24.94115 -24.18825 -23.65246 -21.22408 -19.50818 -19.13900 -18.68477 -18.22966 -17.85932 -16.84904 -16.65877 -16.04316 -15.81527 -15.67977 -15.49142 -15.03898 -14.98197 -14.81211 -14.61439 -14.54285 -14.52318 -14.35481 -14.31268 -14.10071 -14.05829 -13.94947 -13.86292 -13.72628 -13.66242 -13.63401 -13.51444 -13.38328 -13.24350 -12.50129 -12.24438 -12.23100 -11.79040 -11.74818 -11.70305 -11.17728 -9.91943 -9.73633 -9.49605 -5.13048 -4.61318 -3.85041 -1.75109 -1.55317 0.09361 0.90388 1.40535 1.91263 1.93705 2.08180 2.25489 2.36959 2.47989 2.53236 2.66436 2.88082 2.98398 3.13162 3.23507 3.31210 3.35563 3.50209 3.53683 3.63372 3.68902 3.78189 3.90314 3.94853 4.00576 4.06667 4.17432 4.39424 4.77055 4.88840 5.34644 8.24868 8.48909 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C -0.129 4.129 3 C -0.055 4.055 4 C 0.495 3.505 5 O -0.668 6.668 6 O -0.631 6.631 7 N -0.364 5.364 8 H 0.427 0.573 9 C -0.051 4.051 10 C 0.033 3.967 11 C -0.095 4.095 12 C -0.079 4.079 13 C -0.056 4.056 14 C -0.086 4.086 15 C 0.381 3.619 16 F -0.102 7.102 17 F -0.167 7.167 18 F -0.172 7.172 19 F -0.166 7.166 20 F -0.174 7.174 21 C -0.094 4.094 22 H 0.065 0.935 23 H 0.077 0.923 24 H 0.062 0.938 25 H 0.083 0.917 26 H 0.072 0.928 27 H 0.131 0.869 28 H 0.142 0.858 29 H 0.109 0.891 30 H 0.116 0.884 31 H 0.147 0.853 32 H 0.151 0.849 33 H 0.174 0.826 34 H 0.189 0.811 35 H 0.192 0.808 36 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.414 5.549 -13.498 15.247 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 -0.205 4.205 2 C -0.167 4.167 3 C -0.159 4.159 4 C 0.325 3.675 5 O -0.583 6.583 6 O -0.541 6.541 7 N 0.057 4.943 8 H 0.264 0.736 9 C -0.193 4.193 10 C -0.088 4.088 11 C -0.096 4.096 12 C -0.097 4.097 13 C -0.074 4.074 14 C -0.103 4.103 15 C 0.375 3.625 16 F -0.102 7.102 17 F -0.166 7.166 18 F -0.170 7.170 19 F -0.164 7.164 20 F -0.172 7.172 21 C -0.112 4.112 22 H 0.084 0.916 23 H 0.096 0.904 24 H 0.081 0.919 25 H 0.101 0.899 26 H 0.090 0.910 27 H 0.149 0.851 28 H 0.160 0.840 29 H 0.127 0.873 30 H 0.134 0.866 31 H 0.165 0.835 32 H 0.169 0.831 33 H 0.192 0.808 34 H 0.206 0.794 35 H 0.209 0.791 36 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 4.098 5.938 -13.333 15.159 hybrid contribution 0.971 -1.758 0.336 2.036 sum 5.069 4.180 -12.996 14.563 Atomic orbital electron populations 1.21648 0.91929 1.02375 1.04551 1.21841 1.00305 0.91517 1.03041 1.25845 0.73894 1.04171 1.12038 1.17878 0.85920 0.79960 0.83766 1.90872 1.61056 1.70269 1.36134 1.90906 1.28221 1.49561 1.85367 1.45252 1.17568 1.16495 1.14981 0.73608 1.24141 1.03338 0.80642 1.11148 1.22766 0.90573 1.06584 0.88895 1.19529 0.94771 0.91941 1.03318 1.21897 0.94080 0.98950 0.94734 1.21570 0.94701 0.94142 0.96941 1.22217 1.06188 0.87296 0.94643 1.26226 0.83375 0.54644 0.98278 2.00000 1.99258 1.91038 1.19881 1.99922 1.96541 1.98400 1.21697 1.99923 1.92528 1.85125 1.39432 1.99924 1.93144 1.67405 1.55953 1.99921 1.86336 1.89572 1.41373 1.21706 0.90874 0.99713 0.98860 0.91632 0.90444 0.91909 0.89858 0.91003 0.85107 0.84003 0.87280 0.86577 0.83479 0.83081 0.80833 0.79426 0.79095 0.79249 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 659. 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 -0.15 0.15 9.49 37.16 0.35 0.50 16 2 C -0.13 0.61 5.26 -26.74 -0.14 0.47 16 3 C -0.06 0.25 1.73 -68.87 -0.12 0.13 16 4 C 0.50 2.86 5.33 36.00 0.19 3.05 16 5 O -0.67 -6.03 16.04 -20.23 -0.32 -6.36 16 6 O -0.63 -7.51 17.20 -20.22 -0.35 -7.85 16 7 N -0.36 3.79 0.22 -237.74 -0.05 3.73 16 8 H 0.43 -4.26 7.89 -39.29 -0.31 -4.57 16 9 C -0.05 0.54 8.27 60.07 0.50 1.04 16 10 C 0.03 -0.48 4.62 -4.97 -0.02 -0.51 16 11 C -0.09 1.28 4.74 -104.63 -0.50 0.78 16 12 C -0.08 1.16 7.85 -39.59 -0.31 0.85 16 13 C -0.06 0.75 10.05 -39.59 -0.40 0.35 16 14 C -0.09 0.78 8.62 -39.58 -0.34 0.44 16 15 C 0.38 -2.22 4.82 -39.58 -0.19 -2.41 16 16 F -0.10 -0.82 16.66 2.25 0.04 -0.78 16 17 F -0.17 -0.54 15.31 2.25 0.03 -0.51 16 18 F -0.17 -0.56 15.31 2.25 0.03 -0.52 16 19 F -0.17 -0.56 15.32 2.25 0.03 -0.53 16 20 F -0.17 -0.53 15.31 2.25 0.03 -0.49 16 21 C -0.09 0.90 8.28 -39.58 -0.33 0.57 16 22 H 0.06 -0.14 8.14 -51.93 -0.42 -0.56 16 23 H 0.08 0.27 7.04 -51.93 -0.37 -0.09 16 24 H 0.06 -0.09 8.14 -51.93 -0.42 -0.52 16 25 H 0.08 -0.31 8.14 -51.93 -0.42 -0.73 16 26 H 0.07 -0.66 6.08 -51.93 -0.32 -0.98 16 27 H 0.13 -0.81 8.13 -51.93 -0.42 -1.23 16 28 H 0.14 -0.75 6.10 -51.93 -0.32 -1.07 16 29 H 0.11 -1.53 5.93 -51.93 -0.31 -1.84 16 30 H 0.12 -1.51 8.11 -51.93 -0.42 -1.93 16 31 H 0.15 -2.24 5.83 -51.93 -0.30 -2.55 16 32 H 0.15 -2.60 8.02 -51.93 -0.42 -3.02 16 33 H 0.17 -3.11 7.92 -52.48 -0.42 -3.53 16 34 H 0.19 -2.98 8.06 -52.49 -0.42 -3.40 16 35 H 0.19 -1.68 7.40 -52.49 -0.39 -2.07 16 36 H 0.19 -1.86 7.40 -52.48 -0.39 -2.25 16 LS Contribution 308.74 15.07 4.65 4.65 Total: 0.00 -30.45 308.74 -3.26 -33.72 By element: Atomic # 1 Polarization: -24.27 SS G_CDS: -6.06 Total: -30.33 kcal Atomic # 6 Polarization: 6.58 SS G_CDS: -1.31 Total: 5.27 kcal Atomic # 7 Polarization: 3.79 SS G_CDS: -0.05 Total: 3.73 kcal Atomic # 8 Polarization: -13.54 SS G_CDS: -0.67 Total: -14.21 kcal Atomic # 9 Polarization: -3.01 SS G_CDS: 0.18 Total: -2.83 kcal Total LS contribution 4.65 Total: 4.65 kcal Total: -30.45 -3.26 -33.72 kcal The number of atoms in the molecule is 36 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. REAL300010613780.mol2 37 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 394.198 kcal (2) G-P(sol) polarization free energy of solvation -30.452 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 363.746 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.264 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.716 kcal (6) G-S(sol) free energy of system = (1) + (5) 360.482 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.87 seconds