Wall clock time and date at job start Wed Jan 15 2020 09:33:05 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.53002 * 109.46944 * 65.00073 * 4 2 1 6 6 O 1.42907 * 109.47098 * 65.00140 * 5 4 2 7 7 C 1.42898 * 113.99541 * 179.97438 * 6 5 4 8 8 C 1.53007 * 109.46820 * 179.97438 * 7 6 5 9 9 C 1.50696 * 109.47082 * 180.02562 * 8 7 6 10 10 O 1.21921 * 120.00057 * 359.97438 * 9 8 7 11 11 O 1.21924 * 119.99874 * 180.02562 * 9 8 7 12 12 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 13 13 C 1.50704 * 109.46950 * 294.99510 * 12 2 1 14 14 C 1.38206 * 120.00403 * 270.27393 * 13 12 2 15 15 C 1.38249 * 120.00218 * 180.02562 * 14 13 12 16 16 C 1.38216 * 120.00147 * 359.97438 * 15 14 13 17 17 C 1.38253 * 119.99684 * 359.97438 * 16 15 14 18 Xx 1.81004 * 119.99949 * 179.97438 * 17 16 15 19 18 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 20 19 F 1.61005 * 89.99591 * 314.99947 * 18 17 16 21 20 F 1.60992 * 90.00258 * 134.99984 * 18 17 16 22 21 F 1.60993 * 89.99957 * 44.99685 * 18 17 16 23 22 F 1.61004 * 89.99954 * 225.00157 * 18 17 16 24 23 C 1.38211 * 120.00276 * 359.81782 * 17 16 15 25 24 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 27 26 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 28 27 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 29 28 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 30 29 H 1.09009 * 109.46958 * 184.99548 * 5 4 2 31 30 H 1.08996 * 109.47695 * 304.99793 * 5 4 2 32 31 H 1.08999 * 109.47095 * 299.99324 * 7 6 5 33 32 H 1.08998 * 109.47426 * 60.00231 * 7 6 5 34 33 H 1.08996 * 109.47210 * 300.00037 * 8 7 6 35 34 H 1.08998 * 109.46789 * 60.00016 * 8 7 6 36 35 H 1.08993 * 109.47334 * 54.99719 * 12 2 1 37 36 H 1.09003 * 109.46998 * 175.00272 * 12 2 1 38 37 H 1.08004 * 120.00014 * 359.97438 * 14 13 12 39 38 H 1.08001 * 120.00156 * 179.97438 * 15 14 13 40 39 H 1.08002 * 120.00171 * 179.97438 * 16 15 14 41 40 H 1.07994 * 120.00157 * 180.02562 * 24 17 16 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5539 0.0978 -2.4455 6 8 2.2167 1.3638 -2.4428 7 6 1.9063 2.1847 -3.5705 8 6 2.6670 3.5080 -3.4629 9 6 2.3391 4.3740 -4.6518 10 8 1.5689 3.9701 -5.5063 11 8 2.8449 5.4781 -4.7597 12 6 1.9587 -0.6926 1.1994 13 6 1.5601 0.0858 2.4268 14 6 2.3974 1.0654 2.9261 15 6 2.0320 1.7790 4.0524 16 6 0.8289 1.5132 4.6787 17 6 -0.0093 0.5340 4.1786 18 9 -2.9864 -0.1234 5.7280 19 9 -0.8457 0.2147 6.4295 20 9 -2.3231 0.1560 3.5691 21 9 -1.8732 1.7649 5.1161 22 9 -1.2956 -1.3943 4.8825 23 6 0.3541 -0.1765 3.0502 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5139 -0.8900 27 1 3.0450 -0.7707 -1.1559 28 1 1.5241 -1.6909 -1.2455 29 1 1.8390 -0.4596 -3.3378 30 1 0.4750 0.2526 -2.4431 31 1 2.1990 1.6704 -4.4859 32 1 0.8347 2.3828 -3.5918 33 1 2.3739 4.0221 -2.5476 34 1 3.7386 3.3102 -3.4414 35 1 1.5241 -1.6910 1.2453 36 1 3.0450 -0.7707 1.1557 37 1 3.3377 1.2728 2.4369 38 1 2.6865 2.5442 4.4428 39 1 0.5436 2.0704 5.5588 40 1 -0.3008 -0.9411 2.6593 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). 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 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 REAL300010106969.mol2 41 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 09:33:05 Heat of formation + Delta-G solvation = 333.658043 kcal Electronic energy + Delta-G solvation = -31139.167738 eV Core-core repulsion = 25661.990162 eV Total energy + Delta-G solvation = -5477.177576 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 331.134 amu Computer time = 11.45 seconds Orbital eigenvalues (eV) -44.48833 -44.32454 -44.22373 -44.19135 -44.10944 -43.99583 -41.93027 -39.40529 -37.98439 -35.45848 -33.84024 -33.38676 -32.78063 -31.06006 -30.74342 -28.08905 -25.60015 -24.99221 -24.13252 -24.08697 -21.01243 -19.98742 -19.57658 -19.12483 -18.64461 -18.40504 -17.87329 -17.36966 -17.06095 -16.37152 -16.12216 -16.00301 -15.74757 -15.57937 -15.27940 -15.25301 -15.21732 -14.99726 -14.82295 -14.80385 -14.63644 -14.58110 -14.42730 -14.38993 -14.31422 -14.19461 -14.13709 -13.98457 -13.93343 -13.78071 -13.63928 -13.43585 -13.25135 -12.50762 -12.12731 -12.04308 -11.96409 -11.87418 -11.80962 -11.43769 -10.84609 -8.70763 -8.57606 -8.20286 -5.39407 -4.87100 -4.14391 -2.11089 -1.87375 -0.71354 0.54968 0.84015 1.17739 1.31486 1.55508 1.68938 1.79421 1.85415 2.01270 2.17613 2.27958 2.32291 2.46419 2.57406 2.62548 2.66634 2.79301 2.97924 3.04136 3.09274 3.17919 3.35792 3.45750 3.52143 3.68206 3.69336 4.27842 4.52452 4.75490 5.02922 5.21700 5.73501 5.78673 5.94151 9.51126 9.82585 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.064 4.064 2 N -0.387 5.387 3 H 0.437 0.563 4 C 0.000 4.000 5 C 0.025 3.975 6 O -0.412 6.412 7 C 0.088 3.912 8 C -0.182 4.182 9 C 0.492 3.508 10 O -0.696 6.696 11 O -0.687 6.687 12 C 0.046 3.954 13 C -0.109 4.109 14 C -0.072 4.072 15 C -0.052 4.052 16 C -0.082 4.082 17 C 0.380 3.620 18 F -0.093 7.093 19 F -0.160 7.160 20 F -0.188 7.188 21 F -0.157 7.157 22 F -0.179 7.179 23 C -0.096 4.096 24 H 0.128 0.872 25 H 0.119 0.881 26 H 0.134 0.866 27 H 0.141 0.859 28 H 0.143 0.857 29 H 0.096 0.904 30 H 0.072 0.928 31 H 0.062 0.938 32 H 0.058 0.942 33 H 0.065 0.935 34 H 0.068 0.932 35 H 0.150 0.850 36 H 0.158 0.842 37 H 0.177 0.823 38 H 0.191 0.809 39 H 0.194 0.806 40 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.866 -20.406 18.922 28.440 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 -0.206 4.206 2 N 0.034 4.966 3 H 0.275 0.725 4 C -0.120 4.120 5 C -0.052 4.052 6 O -0.333 6.333 7 C 0.014 3.986 8 C -0.222 4.222 9 C 0.327 3.673 10 O -0.612 6.612 11 O -0.603 6.603 12 C -0.075 4.075 13 C -0.109 4.109 14 C -0.090 4.090 15 C -0.070 4.070 16 C -0.099 4.099 17 C 0.373 3.627 18 F -0.093 7.093 19 F -0.158 7.158 20 F -0.186 7.186 21 F -0.156 7.156 22 F -0.177 7.177 23 C -0.114 4.114 24 H 0.147 0.853 25 H 0.138 0.862 26 H 0.153 0.847 27 H 0.159 0.841 28 H 0.161 0.839 29 H 0.114 0.886 30 H 0.090 0.910 31 H 0.080 0.920 32 H 0.077 0.923 33 H 0.083 0.917 34 H 0.087 0.913 35 H 0.168 0.832 36 H 0.176 0.824 37 H 0.194 0.806 38 H 0.208 0.792 39 H 0.211 0.789 40 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 5.833 -20.363 18.687 28.247 hybrid contribution -1.342 -0.316 0.953 1.676 sum 4.491 -20.679 19.640 28.871 Atomic orbital electron populations 1.24357 0.76109 1.09867 1.10284 1.45432 1.16556 1.20156 1.14482 0.72514 1.24141 1.06146 0.99152 0.82609 1.22895 0.98239 0.88091 0.95998 1.87735 1.69831 1.26370 1.49319 1.22579 1.00009 0.90708 0.85332 1.22780 1.00223 0.94449 1.04773 1.18069 0.80872 0.84755 0.83615 1.90669 1.45215 1.78959 1.46368 1.90711 1.62036 1.25585 1.81947 1.22697 1.06414 0.98604 0.79769 1.19396 0.92130 1.00640 0.98780 1.21911 1.00231 0.91721 0.95098 1.21653 0.91597 0.99916 0.93788 1.22303 0.89668 0.94637 1.03326 1.26177 0.51163 0.98576 0.86757 2.00000 1.85927 1.56045 1.67297 1.99925 1.67240 1.87128 1.61508 1.99919 1.90327 1.83338 1.44995 1.99924 1.95576 1.35993 1.84069 1.99922 1.76980 1.45539 1.95211 1.21692 0.96292 1.01404 0.92015 0.85326 0.86239 0.84730 0.84062 0.83942 0.88570 0.91030 0.91970 0.92330 0.91675 0.91303 0.83244 0.82443 0.80578 0.79173 0.78917 0.79314 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 230. 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 -0.06 1.29 8.40 60.07 0.50 1.79 16 2 N -0.39 8.33 0.47 -244.37 -0.12 8.21 16 3 H 0.44 -9.21 7.81 -39.29 -0.31 -9.52 16 4 C 0.00 0.00 5.07 -3.82 -0.02 -0.02 16 5 C 0.03 -0.31 5.95 37.16 0.22 -0.09 16 6 O -0.41 2.34 9.79 -35.23 -0.35 1.99 16 7 C 0.09 0.28 5.23 37.16 0.19 0.47 16 8 C -0.18 -1.71 6.15 -27.88 -0.17 -1.88 16 9 C 0.49 9.79 8.05 36.00 0.29 10.08 16 10 O -0.70 -15.73 16.88 -20.23 -0.34 -16.07 16 11 O -0.69 -17.01 18.00 -20.23 -0.36 -17.37 16 12 C 0.05 -1.05 4.81 -4.98 -0.02 -1.08 16 13 C -0.11 2.07 4.72 -104.62 -0.49 1.58 16 14 C -0.07 1.34 9.70 -39.59 -0.38 0.95 16 15 C -0.05 0.84 10.05 -39.59 -0.40 0.44 16 16 C -0.08 0.99 8.62 -39.58 -0.34 0.65 16 17 C 0.38 -3.66 4.82 -39.59 -0.19 -3.85 16 18 F -0.09 -0.48 16.66 2.25 0.04 -0.45 16 19 F -0.16 -0.09 15.32 2.25 0.03 -0.05 16 20 F -0.19 0.18 15.30 2.25 0.03 0.22 16 21 F -0.16 -0.08 15.31 2.25 0.03 -0.05 16 22 F -0.18 0.08 15.32 2.25 0.03 0.12 16 23 C -0.10 1.42 6.41 -39.58 -0.25 1.16 16 24 H 0.13 -2.79 8.08 -51.93 -0.42 -3.21 16 25 H 0.12 -2.30 5.94 -51.93 -0.31 -2.61 16 26 H 0.13 -2.45 6.19 -51.93 -0.32 -2.77 16 27 H 0.14 -2.88 8.02 -51.93 -0.42 -3.29 16 28 H 0.14 -3.16 8.09 -51.93 -0.42 -3.58 16 29 H 0.10 -1.04 8.14 -51.92 -0.42 -1.46 16 30 H 0.07 -0.94 6.18 -51.93 -0.32 -1.26 16 31 H 0.06 0.31 8.10 -51.93 -0.42 -0.11 16 32 H 0.06 0.22 8.10 -51.93 -0.42 -0.20 16 33 H 0.06 0.48 8.14 -51.93 -0.42 0.06 16 34 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 35 H 0.15 -3.65 8.03 -51.93 -0.42 -4.06 16 36 H 0.16 -3.93 7.97 -51.93 -0.41 -4.34 16 37 H 0.18 -3.77 8.06 -52.48 -0.42 -4.19 16 38 H 0.19 -3.40 8.06 -52.49 -0.42 -3.82 16 39 H 0.19 -2.18 7.40 -52.49 -0.39 -2.57 16 40 H 0.19 -2.97 7.30 -52.49 -0.38 -3.35 16 LS Contribution 348.79 15.07 5.26 5.26 Total: 0.00 -54.25 348.79 -3.87 -58.12 By element: Atomic # 1 Polarization: -43.08 SS G_CDS: -7.07 Total: -50.15 kcal Atomic # 6 Polarization: 11.28 SS G_CDS: -1.07 Total: 10.22 kcal Atomic # 7 Polarization: 8.33 SS G_CDS: -0.12 Total: 8.21 kcal Atomic # 8 Polarization: -30.40 SS G_CDS: -1.05 Total: -31.45 kcal Atomic # 9 Polarization: -0.38 SS G_CDS: 0.18 Total: -0.21 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -54.25 -3.87 -58.12 kcal The number of atoms in the molecule is 40 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. REAL300010106969.mol2 41 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 391.783 kcal (2) G-P(sol) polarization free energy of solvation -54.252 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 337.531 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.873 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.125 kcal (6) G-S(sol) free energy of system = (1) + (5) 333.658 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.45 seconds