Wall clock time and date at job start Mon Jan 13 2020 19:22:43 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 1.46504 * 1 3 3 C 1.46504 * 120.00040 * 2 1 4 4 C 1.50703 * 109.47140 * 90.00262 * 3 2 1 5 5 C 1.38212 * 119.99986 * 270.27973 * 4 3 2 6 6 C 1.38257 * 120.00071 * 180.02562 * 5 4 3 7 7 C 1.38211 * 120.00018 * 359.96719 * 6 5 4 8 8 C 1.38255 * 120.00023 * 359.97438 * 7 6 5 9 Xx 1.80997 * 120.00228 * 179.97438 * 8 7 6 10 9 F 7.25611 * 136.06032 * 81.64969 * 2 1 3 11 10 F 1.61000 * 90.00165 * 315.00227 * 9 8 7 12 11 F 1.60996 * 90.00306 * 135.00110 * 9 8 7 13 12 F 1.61000 * 90.00132 * 45.00070 * 9 8 7 14 13 F 1.60997 * 90.00339 * 225.00204 * 9 8 7 15 14 C 1.38215 * 119.99831 * 359.81625 * 8 7 6 16 15 C 1.34773 * 119.99971 * 180.02562 * 2 1 3 17 16 O 1.21553 * 119.99924 * 185.83870 * 16 2 1 18 17 C 1.47855 * 120.00262 * 5.84161 * 16 2 1 19 18 C 1.39652 * 120.48654 * 215.09804 * 18 16 2 20 19 N 1.31774 * 120.91878 * 179.97438 * 19 18 16 21 20 C 1.31715 * 122.05055 * 359.97438 * 20 19 18 22 21 C 1.39810 * 120.86327 * 0.02562 * 21 20 19 23 22 C 1.47544 * 120.50221 * 179.97438 * 22 21 20 24 23 O 1.22290 * 120.00349 * 0.02562 * 23 22 21 25 24 O 1.22290 * 119.99697 * 179.97438 * 23 22 21 26 25 C 1.39736 * 120.48270 * 34.81223 * 18 16 2 27 26 H 1.08998 * 109.46968 * 85.23260 * 1 2 3 28 27 H 1.08995 * 109.46863 * 205.23579 * 1 2 3 29 28 H 1.08998 * 109.46742 * 325.23019 * 1 2 3 30 29 H 1.08993 * 109.47230 * 209.99874 * 3 2 1 31 30 H 1.08993 * 109.47184 * 330.00599 * 3 2 1 32 31 H 1.07998 * 119.99951 * 359.96786 * 5 4 3 33 32 H 1.08004 * 119.99863 * 179.97438 * 6 5 4 34 33 H 1.07998 * 120.00218 * 179.97438 * 7 6 5 35 34 H 1.08004 * 119.99735 * 179.97438 * 15 8 7 36 35 H 1.08007 * 119.54249 * 359.97438 * 19 18 16 37 36 H 1.08000 * 119.56604 * 179.97438 * 21 20 19 38 37 H 1.07998 * 120.92391 * 0.25936 * 26 18 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 1.4650 0.0000 0.0000 3 6 2.1976 1.2688 0.0000 4 6 2.4488 1.7038 1.4208 5 6 1.5247 2.4969 2.0744 6 6 1.7554 2.8965 3.3777 7 6 2.9098 2.5021 4.0273 8 6 3.8337 1.7077 3.3740 9 9 6.6899 0.7312 4.9816 10 9 5.5486 2.6916 4.7738 11 9 5.1433 -0.3079 3.6751 12 9 4.4847 0.8281 5.5352 13 9 6.2072 1.5556 2.9137 14 6 3.6010 1.3047 2.0725 15 6 2.1389 -1.1672 -0.0005 16 8 3.3497 -1.1699 0.1066 17 6 1.4054 -2.4443 -0.1314 18 6 1.8435 -3.5854 0.5441 19 7 1.1961 -4.7278 0.4339 20 6 0.1156 -4.8500 -0.3094 21 6 -0.3930 -3.7589 -1.0204 22 6 -1.6035 -3.9050 -1.8512 23 8 -2.1702 -4.9864 -1.9214 24 8 -2.0408 -2.9443 -2.4688 25 6 0.2604 -2.5256 -0.9282 26 1 -0.3633 0.0854 -1.0241 27 1 -0.3633 -0.9296 0.4381 28 1 -0.3633 0.8442 0.5861 29 1 3.1499 1.1384 -0.5138 30 1 1.6085 2.0284 -0.5137 31 1 0.6228 2.8054 1.5667 32 1 1.0334 3.5166 3.8882 33 1 3.0903 2.8146 5.0452 34 1 4.3229 0.6845 1.5620 35 1 2.7252 -3.5308 1.1655 36 1 -0.3833 -5.8058 -0.3712 37 1 -0.1057 -1.6622 -1.4637 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 REAL300005947766.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 19:22:43 Heat of formation + Delta-G solvation = 287.408066 kcal Electronic energy + Delta-G solvation = -34867.455533 eV Core-core repulsion = 29006.446772 eV Total energy + Delta-G solvation = -5861.008761 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 19.25 seconds Orbital eigenvalues (eV) -43.37677 -43.32909 -42.73636 -42.63505 -42.32710 -41.06474 -40.20948 -38.88298 -36.93562 -36.07520 -33.47331 -32.60220 -31.96491 -31.64028 -30.69687 -28.03233 -26.64801 -24.07778 -23.53767 -23.21513 -22.32189 -20.37130 -18.47937 -17.80430 -17.10060 -16.82559 -16.55921 -16.24578 -16.20340 -15.57647 -15.15174 -14.64150 -14.35356 -14.25955 -14.14154 -14.07758 -13.81052 -13.74895 -13.69594 -13.41367 -13.26280 -13.16298 -13.07310 -13.00397 -12.94009 -12.85945 -12.66221 -12.61171 -12.43357 -12.31529 -12.29513 -12.18644 -12.02402 -11.97113 -11.81292 -11.32056 -10.96262 -10.48658 -10.21145 -10.08187 -9.90527 -9.38622 -9.23379 -9.08750 -8.54249 -7.98951 -7.83946 -7.60020 -4.06262 -3.68611 -2.37273 -0.14063 -0.00365 1.03308 1.58552 2.25004 2.69717 2.83436 3.33712 3.53090 3.82009 3.96324 4.02114 4.09097 4.26826 4.46236 4.70463 4.79492 4.82384 4.88817 5.02114 5.07275 5.14179 5.18440 5.30440 5.33004 5.44714 5.48918 5.54428 5.65280 5.74872 5.94196 6.09270 6.23445 6.36673 6.73394 6.95542 7.11579 7.91492 8.30168 10.14051 10.53866 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.015204 B = 0.002858 C = 0.002605 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1841.167566 B = 9794.397766 C =10746.770598 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.067 3.933 2 N -0.614 5.614 3 C 0.156 3.844 4 C -0.055 4.055 5 C -0.090 4.090 6 C -0.070 4.070 7 C -0.108 4.108 8 C 0.368 3.632 9 F -0.020 7.020 10 F -0.256 7.256 11 F -0.189 7.189 12 F -0.131 7.131 13 F -0.187 7.187 14 C -0.091 4.091 15 C 0.577 3.423 16 O -0.529 6.529 17 C -0.215 4.215 18 C 0.146 3.854 19 N -0.500 5.500 20 C 0.153 3.847 21 C -0.191 4.191 22 C 0.527 3.473 23 O -0.677 6.677 24 O -0.682 6.682 25 C -0.015 4.015 26 H 0.074 0.926 27 H 0.086 0.914 28 H 0.070 0.930 29 H 0.107 0.893 30 H 0.112 0.888 31 H 0.164 0.836 32 H 0.176 0.824 33 H 0.176 0.824 34 H 0.185 0.815 35 H 0.156 0.844 36 H 0.168 0.832 37 H 0.149 0.851 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.725 20.245 10.406 23.471 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 -0.075 4.075 2 N -0.347 5.347 3 C 0.033 3.967 4 C -0.057 4.057 5 C -0.108 4.108 6 C -0.087 4.087 7 C -0.126 4.126 8 C 0.361 3.639 9 F -0.019 7.019 10 F -0.254 7.254 11 F -0.186 7.186 12 F -0.130 7.130 13 F -0.185 7.185 14 C -0.109 4.109 15 C 0.367 3.633 16 O -0.406 6.406 17 C -0.220 4.220 18 C -0.013 4.013 19 N -0.208 5.208 20 C -0.003 4.003 21 C -0.195 4.195 22 C 0.361 3.639 23 O -0.592 6.592 24 O -0.597 6.597 25 C -0.041 4.041 26 H 0.093 0.907 27 H 0.104 0.896 28 H 0.089 0.911 29 H 0.125 0.875 30 H 0.130 0.870 31 H 0.182 0.818 32 H 0.193 0.807 33 H 0.193 0.807 34 H 0.202 0.798 35 H 0.174 0.826 36 H 0.185 0.815 37 H 0.166 0.834 Dipole moment (debyes) X Y Z Total from point charges 6.301 19.445 10.631 23.040 hybrid contribution 1.130 0.363 0.497 1.287 sum 7.431 19.808 11.128 23.904 Atomic orbital electron populations 1.22284 0.77951 1.04058 1.03180 1.47788 1.07641 1.04647 1.74591 1.20474 1.00312 0.86437 0.89434 1.20610 0.90003 0.96838 0.98237 1.21753 0.99429 0.95024 0.94568 1.21401 0.93457 0.99566 0.94276 1.21871 0.89966 0.96249 1.04548 1.26681 0.53858 0.99610 0.83780 1.99966 1.84160 1.82422 1.35397 1.99924 1.89758 1.42341 1.93331 1.99931 1.93105 1.76133 1.49481 1.99954 1.99137 1.27921 1.85976 1.99916 1.85793 1.88171 1.44604 1.21914 0.98913 1.00282 0.89824 1.18378 0.86774 0.83294 0.74900 1.90765 1.13610 1.87109 1.49094 1.20685 0.99772 0.95143 1.06395 1.22830 0.97044 0.86602 0.94795 1.67767 1.08661 1.25396 1.18981 1.23438 0.89370 0.99551 0.87966 1.23903 1.02404 0.93017 1.00168 1.16480 0.81359 0.86250 0.79809 1.90762 1.63543 1.32883 1.72016 1.90731 1.70360 1.45440 1.53213 1.22303 0.90107 0.99022 0.92655 0.90747 0.89570 0.91104 0.87477 0.87031 0.81819 0.80692 0.80656 0.79758 0.82648 0.81499 0.83380 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 319. 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 0.07 0.60 8.86 59.85 0.53 1.13 16 2 N -0.61 -6.12 2.86 -184.08 -0.53 -6.65 16 3 C 0.16 0.99 5.51 -5.19 -0.03 0.96 16 4 C -0.06 -0.32 5.46 -104.62 -0.57 -0.90 16 5 C -0.09 -0.23 9.70 -39.58 -0.38 -0.62 16 6 C -0.07 -0.16 10.05 -39.58 -0.40 -0.55 16 7 C -0.11 -0.64 8.62 -39.58 -0.34 -0.98 16 8 C 0.37 3.69 4.82 -39.58 -0.19 3.50 16 9 F -0.02 -0.35 16.66 2.25 0.04 -0.31 16 10 F -0.26 -4.02 15.32 2.25 0.03 -3.98 16 11 F -0.19 -3.31 15.30 2.25 0.03 -3.28 16 12 F -0.13 -1.97 15.31 2.25 0.03 -1.94 16 13 F -0.19 -3.12 15.32 2.25 0.03 -3.08 16 14 C -0.09 -0.84 8.12 -39.58 -0.32 -1.16 16 15 C 0.58 8.30 7.37 -12.33 -0.09 8.21 16 16 O -0.53 -8.64 15.63 5.32 0.08 -8.56 16 17 C -0.21 -3.65 5.17 -104.87 -0.54 -4.19 16 18 C 0.15 2.60 10.77 -17.05 -0.18 2.42 16 19 N -0.50 -9.87 10.33 -12.53 -0.13 -10.00 16 20 C 0.15 3.30 10.76 -17.01 -0.18 3.12 16 21 C -0.19 -4.49 5.88 -104.90 -0.62 -5.10 16 22 C 0.53 15.74 8.01 34.53 0.28 16.02 16 23 O -0.68 -22.18 17.26 -20.53 -0.35 -22.53 16 24 O -0.68 -21.66 17.31 -20.53 -0.36 -22.01 16 25 C -0.02 -0.29 7.25 -38.41 -0.28 -0.57 16 26 H 0.07 0.69 7.06 -51.93 -0.37 0.32 16 27 H 0.09 1.00 5.75 -51.93 -0.30 0.70 16 28 H 0.07 0.34 8.11 -51.93 -0.42 -0.08 16 29 H 0.11 0.79 7.45 -51.93 -0.39 0.40 16 30 H 0.11 0.30 8.02 -51.93 -0.42 -0.12 16 31 H 0.16 -0.09 8.06 -52.49 -0.42 -0.51 16 32 H 0.18 -0.24 8.06 -52.48 -0.42 -0.66 16 33 H 0.18 0.90 7.40 -52.49 -0.39 0.51 16 34 H 0.19 2.13 6.71 -52.48 -0.35 1.78 16 35 H 0.16 2.49 8.00 -52.48 -0.42 2.07 16 36 H 0.17 3.57 7.65 -52.49 -0.40 3.17 16 37 H 0.15 2.68 5.27 -52.49 -0.28 2.40 16 LS Contribution 345.19 15.07 5.20 5.20 Total: -1.00 -42.04 345.19 -3.80 -45.85 By element: Atomic # 1 Polarization: 14.57 SS G_CDS: -4.57 Total: 10.00 kcal Atomic # 6 Polarization: 24.62 SS G_CDS: -3.32 Total: 21.29 kcal Atomic # 7 Polarization: -15.99 SS G_CDS: -0.66 Total: -16.64 kcal Atomic # 8 Polarization: -52.48 SS G_CDS: -0.63 Total: -53.11 kcal Atomic # 9 Polarization: -12.76 SS G_CDS: 0.18 Total: -12.59 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -42.04 -3.80 -45.85 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. REAL300005947766.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 333.255 kcal (2) G-P(sol) polarization free energy of solvation -42.044 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 291.211 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.803 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.847 kcal (6) G-S(sol) free energy of system = (1) + (5) 287.408 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.25 seconds