Wall clock time and date at job start Mon Jan 13 2020 18:37:39 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 N 1.46500 * 1 3 3 C 1.46496 * 120.00114 * 2 1 4 4 C 1.50700 * 109.47430 * 89.99847 * 3 2 1 5 5 C 1.38214 * 119.99992 * 270.27604 * 4 3 2 6 6 C 1.38254 * 120.00079 * 179.97438 * 5 4 3 7 7 C 1.38212 * 119.99663 * 359.97438 * 6 5 4 8 8 C 1.38250 * 120.00719 * 359.97438 * 7 6 5 9 Xx 1.80998 * 120.00657 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05828 * 81.64625 * 2 1 3 11 10 F 1.61003 * 89.99755 * 314.99993 * 9 8 7 12 11 F 1.61001 * 90.00105 * 134.99512 * 9 8 7 13 12 F 1.61007 * 89.99819 * 44.99605 * 9 8 7 14 13 F 1.60994 * 90.00042 * 224.99644 * 9 8 7 15 14 C 1.38217 * 119.99702 * 359.80730 * 8 7 6 16 15 C 1.34780 * 119.99915 * 179.97438 * 2 1 3 17 16 O 1.21511 * 119.99885 * 185.48077 * 16 2 1 18 17 C 1.48240 * 120.00061 * 5.48008 * 16 2 1 19 18 C 1.39671 * 119.64519 * 186.54410 * 18 16 2 20 19 C 1.38562 * 119.25644 * 179.97438 * 19 18 16 21 20 C 1.38571 * 118.55238 * 359.97438 * 20 19 18 22 21 C 1.39703 * 119.23478 * 0.02562 * 21 20 19 23 22 C 1.48021 * 119.65832 * 179.97438 * 22 21 20 24 23 O 1.22233 * 119.99847 * 0.02562 * 23 22 21 25 24 O 1.22233 * 119.99742 * 179.97438 * 23 22 21 26 25 N 1.32284 * 119.64668 * 6.27215 * 18 16 2 27 26 H 1.09001 * 109.47013 * 95.35254 * 1 2 3 28 27 H 1.09003 * 109.47099 * 215.34996 * 1 2 3 29 28 H 1.09000 * 109.47151 * 335.35081 * 1 2 3 30 29 H 1.09004 * 109.47126 * 209.99636 * 3 2 1 31 30 H 1.09002 * 109.46955 * 329.99974 * 3 2 1 32 31 H 1.08003 * 119.99484 * 359.97438 * 5 4 3 33 32 H 1.08003 * 119.99754 * 179.97438 * 6 5 4 34 33 H 1.08003 * 119.99453 * 179.97438 * 7 6 5 35 34 H 1.07996 * 120.00164 * 180.02562 * 15 8 7 36 35 H 1.07998 * 120.37423 * 359.95544 * 19 18 16 37 36 H 1.07996 * 120.72336 * 179.97438 * 20 19 18 38 37 H 1.07997 * 120.37908 * 179.97438 * 21 20 19 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4971 2.0742 6 6 1.7547 2.8959 3.3778 7 6 2.9087 2.5007 4.0278 8 6 3.8326 1.7063 3.3746 9 9 6.6897 0.7315 4.9818 10 9 5.5471 2.6888 4.7758 11 9 5.1411 -0.3100 3.6755 12 9 4.4821 0.8254 5.5358 13 9 6.2062 1.5534 2.9155 14 6 3.6004 1.3039 2.0729 15 6 2.1389 -1.1672 0.0005 16 8 3.3498 -1.1696 0.1010 17 6 1.4028 -2.4482 -0.1215 18 6 2.0903 -3.6560 0.0172 19 6 1.3941 -4.8485 -0.0978 20 6 0.0320 -4.7989 -0.3475 21 6 -0.5934 -3.5562 -0.4752 22 6 -2.0479 -3.4922 -0.7424 23 8 -2.6954 -4.5233 -0.8497 24 8 -2.6015 -2.4082 -0.8548 25 7 0.1008 -2.4349 -0.3552 26 1 -0.3633 -0.0959 -1.0232 27 1 -0.3633 -0.8382 0.5946 28 1 -0.3633 0.9340 0.4286 29 1 3.1500 1.1383 -0.5138 30 1 1.6084 2.0283 -0.5139 31 1 0.6227 2.8055 1.5663 32 1 1.0328 3.5161 3.8882 33 1 3.0887 2.8126 5.0460 34 1 4.3219 0.6830 1.5627 35 1 3.1526 -3.6605 0.2116 36 1 1.9021 -5.7960 0.0048 37 1 -0.5393 -5.7103 -0.4430 RHF calculation, no. of doubly occupied orbitals= 68 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=-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 REAL300005947736.mol2 38 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 18:37:39 Heat of formation + Delta-G solvation = 298.425950 kcal Electronic energy + Delta-G solvation = -35033.499579 eV Core-core repulsion = 29172.968589 eV Total energy + Delta-G solvation = -5860.530990 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 14.52 seconds Orbital eigenvalues (eV) -43.32133 -43.27381 -42.63712 -42.49239 -42.35435 -40.91172 -40.12094 -38.75893 -36.75578 -35.89650 -33.15382 -32.56966 -31.87199 -31.65265 -30.70586 -27.75525 -26.34617 -23.90678 -23.72167 -23.23558 -22.13124 -20.14880 -18.58868 -17.70561 -17.24152 -16.47716 -16.29238 -16.04707 -15.76972 -15.23658 -15.11608 -14.62710 -14.32487 -14.21272 -14.14379 -14.01928 -13.72331 -13.65983 -13.54881 -13.25881 -13.18770 -13.10322 -12.94762 -12.83021 -12.80748 -12.77058 -12.51829 -12.38428 -12.33706 -12.21936 -12.18764 -12.07829 -11.94728 -11.75463 -11.63366 -11.23554 -10.90367 -10.40333 -10.13197 -9.97672 -9.84701 -9.49541 -8.89407 -8.83166 -8.50314 -7.92523 -7.77257 -7.54730 -3.98821 -3.63969 -2.28847 -0.02653 0.10324 1.03901 1.60372 2.39187 2.84739 3.02326 3.43966 3.64200 3.94267 4.07962 4.14080 4.16928 4.32300 4.50486 4.77255 4.89927 5.04944 5.14986 5.19388 5.22600 5.31104 5.34370 5.42567 5.46551 5.54082 5.58597 5.80947 5.93688 6.08631 6.23265 6.31512 6.41874 6.59549 6.66447 7.13461 7.23072 7.98615 8.41382 10.15768 10.62516 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.014024 B = 0.003012 C = 0.002749 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1996.130662 B = 9292.562049 C =10182.855869 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.089 3.911 2 N -0.601 5.601 3 C 0.154 3.846 4 C -0.053 4.053 5 C -0.087 4.087 6 C -0.069 4.069 7 C -0.110 4.110 8 C 0.368 3.632 9 F -0.021 7.021 10 F -0.245 7.245 11 F -0.206 7.206 12 F -0.193 7.193 13 F -0.124 7.124 14 C -0.092 4.092 15 C 0.581 3.419 16 O -0.538 6.538 17 C 0.047 3.953 18 C -0.119 4.119 19 C -0.102 4.102 20 C -0.109 4.109 21 C 0.071 3.929 22 C 0.535 3.465 23 O -0.677 6.677 24 O -0.658 6.658 25 N -0.411 5.411 26 H 0.074 0.926 27 H 0.104 0.896 28 H 0.053 0.947 29 H 0.105 0.895 30 H 0.112 0.888 31 H 0.166 0.834 32 H 0.176 0.824 33 H 0.177 0.823 34 H 0.183 0.817 35 H 0.139 0.861 36 H 0.136 0.864 37 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.698 15.114 5.063 18.658 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 -0.053 4.053 2 N -0.332 5.332 3 C 0.031 3.969 4 C -0.055 4.055 5 C -0.105 4.105 6 C -0.087 4.087 7 C -0.128 4.128 8 C 0.361 3.639 9 F -0.021 7.021 10 F -0.242 7.242 11 F -0.203 7.203 12 F -0.191 7.191 13 F -0.123 7.123 14 C -0.110 4.110 15 C 0.370 3.630 16 O -0.414 6.414 17 C -0.093 4.093 18 C -0.140 4.140 19 C -0.127 4.127 20 C -0.130 4.130 21 C -0.070 4.070 22 C 0.367 3.633 23 O -0.591 6.591 24 O -0.571 6.571 25 N -0.126 5.126 26 H 0.092 0.908 27 H 0.122 0.878 28 H 0.072 0.928 29 H 0.123 0.877 30 H 0.130 0.870 31 H 0.183 0.817 32 H 0.193 0.807 33 H 0.194 0.806 34 H 0.201 0.799 35 H 0.157 0.843 36 H 0.154 0.846 37 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 9.436 15.940 4.920 19.166 hybrid contribution 2.004 -1.387 0.942 2.613 sum 11.440 14.553 5.862 19.417 Atomic orbital electron populations 1.22333 0.75569 1.02522 1.04849 1.47854 1.08815 1.03932 1.72620 1.20516 1.00232 0.86890 0.89252 1.20663 0.89672 0.96736 0.98396 1.21788 0.99453 0.94772 0.94536 1.21412 0.93213 0.99760 0.94305 1.21840 0.89585 0.96880 1.04484 1.26719 0.57191 0.98034 0.81956 1.99965 1.03725 1.98648 1.99763 1.99925 1.92333 1.79349 1.52587 1.99928 1.80190 1.43032 1.97140 1.99916 1.23213 1.99295 1.96706 1.99954 1.95930 1.26400 1.90046 1.21946 0.98830 1.00446 0.89780 1.18158 0.86259 0.83178 0.75450 1.90732 1.13347 1.87033 1.50322 1.20994 0.91669 0.92842 1.03760 1.22026 1.01256 0.92032 0.98723 1.21584 0.94459 0.98172 0.98516 1.22697 0.94276 1.00797 0.95211 1.24985 1.02120 0.87065 0.92807 1.16444 0.82104 0.86933 0.77775 1.90773 1.65128 1.40533 1.62699 1.90725 1.71359 1.34538 1.60436 1.68249 1.04887 1.31454 1.08033 0.90783 0.87792 0.92786 0.87692 0.87041 0.81683 0.80727 0.80571 0.79945 0.84345 0.84595 0.83674 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 248. 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 0.09 1.22 9.12 59.85 0.55 1.77 16 2 N -0.60 -7.69 2.86 -183.93 -0.53 -8.21 16 3 C 0.15 1.26 5.46 -5.20 -0.03 1.23 16 4 C -0.05 -0.40 5.46 -104.62 -0.57 -0.97 16 5 C -0.09 -0.39 9.70 -39.58 -0.38 -0.77 16 6 C -0.07 -0.27 10.05 -39.58 -0.40 -0.67 16 7 C -0.11 -0.81 8.62 -39.59 -0.34 -1.15 16 8 C 0.37 4.11 4.82 -39.58 -0.19 3.92 16 9 F -0.02 -0.39 16.66 2.25 0.04 -0.35 16 10 F -0.24 -3.96 15.31 2.25 0.03 -3.92 16 11 F -0.21 -3.81 15.31 2.25 0.03 -3.78 16 12 F -0.19 -3.29 15.32 2.25 0.03 -3.25 16 13 F -0.12 -2.02 15.31 2.25 0.03 -1.99 16 14 C -0.09 -0.95 8.12 -39.58 -0.32 -1.27 16 15 C 0.58 9.48 7.64 -12.15 -0.09 9.38 16 16 O -0.54 -9.20 15.14 5.36 0.08 -9.12 16 17 C 0.05 0.87 6.57 -83.03 -0.55 0.33 16 18 C -0.12 -2.03 9.63 -38.93 -0.38 -2.41 16 19 C -0.10 -1.68 10.16 -39.34 -0.40 -2.08 16 20 C -0.11 -2.23 9.64 -38.91 -0.38 -2.61 16 21 C 0.07 1.73 6.75 -83.06 -0.56 1.17 16 22 C 0.54 16.23 8.05 34.74 0.28 16.51 16 23 O -0.68 -22.13 17.22 -20.49 -0.35 -22.48 16 24 O -0.66 -21.26 17.78 -20.49 -0.36 -21.63 16 25 N -0.41 -8.86 5.88 -6.40 -0.04 -8.90 16 26 H 0.07 1.17 8.00 -51.93 -0.42 0.76 16 27 H 0.10 1.84 5.77 -51.93 -0.30 1.54 16 28 H 0.05 0.51 8.03 -51.93 -0.42 0.09 16 29 H 0.10 0.89 7.45 -51.93 -0.39 0.50 16 30 H 0.11 0.52 8.02 -51.93 -0.42 0.10 16 31 H 0.17 0.28 8.06 -52.48 -0.42 -0.15 16 32 H 0.18 0.05 8.06 -52.48 -0.42 -0.38 16 33 H 0.18 1.17 7.40 -52.48 -0.39 0.78 16 34 H 0.18 2.23 6.71 -52.49 -0.35 1.88 16 35 H 0.14 2.12 7.65 -52.49 -0.40 1.71 16 36 H 0.14 1.71 8.06 -52.49 -0.42 1.29 16 37 H 0.15 2.90 7.63 -52.49 -0.40 2.50 16 LS Contribution 347.43 15.07 5.24 5.24 Total: -1.00 -41.06 347.43 -4.29 -45.35 By element: Atomic # 1 Polarization: 15.40 SS G_CDS: -4.75 Total: 10.65 kcal Atomic # 6 Polarization: 26.14 SS G_CDS: -3.76 Total: 22.39 kcal Atomic # 7 Polarization: -16.55 SS G_CDS: -0.56 Total: -17.11 kcal Atomic # 8 Polarization: -52.59 SS G_CDS: -0.64 Total: -53.22 kcal Atomic # 9 Polarization: -13.46 SS G_CDS: 0.18 Total: -13.29 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -41.06 -4.29 -45.35 kcal The number of atoms in the molecule is 37 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. REAL300005947736.mol2 38 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 343.779 kcal (2) G-P(sol) polarization free energy of solvation -41.059 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 302.720 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.294 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.353 kcal (6) G-S(sol) free energy of system = (1) + (5) 298.426 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.52 seconds