Wall clock time and date at job start Tue Jan 14 2020 13:42:01 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 1.21926 * 1 3 3 O 1.21917 * 119.99859 * 2 1 4 4 C 1.50699 * 119.99918 * 179.73031 * 2 1 3 5 5 C 1.53778 * 113.61520 * 52.49830 * 4 2 1 6 6 C 1.53783 * 87.07970 * 139.98088 * 5 4 2 7 7 N 1.46497 * 113.61890 * 220.01596 * 6 5 4 8 8 C 1.34768 * 120.00327 * 205.00051 * 7 6 5 9 9 O 1.21590 * 120.00004 * 0.02562 * 8 7 6 10 10 N 1.34783 * 120.00062 * 180.02562 * 8 7 6 11 11 C 1.39941 * 120.00032 * 175.37035 * 10 8 7 12 12 C 1.38849 * 120.07269 * 35.33557 * 11 10 8 13 13 C 1.38137 * 119.93050 * 179.97438 * 12 11 10 14 14 C 1.38258 * 120.06949 * 0.02582 * 13 12 11 15 15 C 1.38305 * 120.14003 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.96385 * 179.97438 * 15 14 13 17 16 F 8.83829 * 153.39754 * 295.15672 * 7 1 2 18 17 F 1.60994 * 90.00228 * 315.00214 * 16 15 14 19 18 F 1.61008 * 89.99843 * 135.00127 * 16 15 14 20 19 F 1.61003 * 89.99804 * 45.00282 * 16 15 14 21 20 F 1.61003 * 90.00196 * 225.00282 * 16 15 14 22 21 C 1.38092 * 120.07012 * 359.70390 * 15 14 13 23 22 C 1.53776 * 113.61539 * 149.99976 * 4 2 1 24 23 H 1.08996 * 112.84615 * 281.19196 * 4 2 1 25 24 H 1.08999 * 113.61673 * 254.52897 * 5 4 2 26 25 H 1.09000 * 113.61380 * 25.43443 * 5 4 2 27 26 H 1.09006 * 113.61136 * 89.20379 * 6 5 4 28 27 H 0.97003 * 119.99271 * 24.99957 * 7 6 5 29 28 H 0.97002 * 119.99715 * 355.36234 * 10 8 7 30 29 H 1.07994 * 120.03445 * 359.96708 * 12 11 10 31 30 H 1.07996 * 119.96472 * 180.02562 * 13 12 11 32 31 H 1.07999 * 119.93097 * 179.97438 * 14 13 12 33 32 H 1.08001 * 120.03691 * 180.02562 * 22 15 14 34 33 H 1.09000 * 113.61552 * 334.56159 * 23 4 2 35 34 H 1.08999 * 113.61457 * 105.46768 * 23 4 2 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 1.5379 -2.2727 -1.1071 6 6 3.0258 -2.6226 -1.2760 7 7 3.4360 -2.7836 -2.6731 8 6 4.5019 -3.5498 -2.9785 9 8 5.1228 -4.1077 -2.0945 10 7 4.8796 -3.6974 -4.2639 11 6 6.0418 -4.4126 -4.5739 12 6 6.4009 -5.5191 -3.8159 13 6 7.5485 -6.2232 -4.1249 14 6 8.3395 -5.8269 -5.1873 15 6 7.9845 -4.7251 -5.9443 16 9 9.9476 -3.7526 -8.5703 17 9 10.3370 -4.3982 -6.4212 18 9 7.7108 -4.0218 -8.2462 19 9 9.1391 -5.7420 -7.8154 20 9 8.9088 -2.6781 -6.8519 21 6 6.8350 -4.0210 -5.6446 22 6 3.3375 -1.2318 -0.6987 23 1 2.0155 -1.7644 0.9937 24 1 0.9314 -3.1050 -0.7500 25 1 1.1054 -1.7742 -1.9746 26 1 3.3559 -3.4446 -0.6406 27 1 2.9404 -2.3388 -3.3784 28 1 4.3457 -3.3081 -4.9740 29 1 5.7837 -5.8289 -2.9856 30 1 7.8281 -7.0842 -3.5360 31 1 9.2364 -6.3787 -5.4267 32 1 6.5582 -3.1610 -6.2363 33 1 3.3970 -0.4488 -1.4546 34 1 4.1838 -1.2237 -0.0118 RHF calculation, no. of doubly occupied orbitals= 62 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. 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 REAL300013493714.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:42:01 Heat of formation + Delta-G solvation = 269.889150 kcal Electronic energy + Delta-G solvation = -29391.115829 eV Core-core repulsion = 23914.025812 eV Total energy + Delta-G solvation = -5477.090017 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 7.64 seconds Orbital eigenvalues (eV) -43.18365 -43.01835 -42.98707 -42.87416 -42.55804 -41.55250 -39.91279 -38.57538 -36.25202 -35.48430 -33.50536 -32.25015 -32.04102 -30.41923 -25.47277 -25.09604 -23.78443 -23.48475 -21.31286 -20.12140 -19.20777 -18.03054 -17.66646 -17.27002 -16.51355 -15.76195 -15.58222 -15.07092 -14.91724 -14.69643 -14.43892 -14.22888 -13.89603 -13.55980 -13.43195 -13.33118 -13.25000 -13.06090 -12.98761 -12.97341 -12.93175 -12.74015 -12.70177 -12.60622 -12.57723 -12.40029 -11.98532 -11.87340 -11.37504 -11.20523 -10.90455 -10.76396 -10.68769 -10.34001 -10.21036 -10.17434 -9.91395 -9.40281 -8.96774 -7.68836 -7.57595 -7.06038 -4.10229 -3.59737 -2.60150 -0.14617 -0.06666 1.87860 2.27154 2.73973 3.31125 3.53620 3.66646 3.81531 4.08439 4.16892 4.54576 4.87271 4.91918 5.07884 5.10634 5.14096 5.24048 5.33093 5.54410 5.63863 5.75628 5.90283 6.08817 6.25582 6.28477 6.40191 6.52573 6.69179 6.84388 7.12282 7.46699 8.00367 10.50309 10.89804 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.023875 B = 0.002522 C = 0.002406 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1172.496793 B =11098.338503 C =11636.215434 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.501 3.499 3 O -0.695 6.695 4 C -0.174 4.174 5 C -0.115 4.115 6 C 0.127 3.873 7 N -0.713 5.713 8 C 0.705 3.295 9 O -0.569 6.569 10 N -0.682 5.682 11 C 0.237 3.763 12 C -0.104 4.104 13 C -0.040 4.040 14 C -0.129 4.129 15 C 0.391 3.609 16 F -0.142 7.142 17 F -0.161 7.161 18 F -0.175 7.175 19 F -0.171 7.171 20 F -0.158 7.158 21 C -0.156 4.156 22 C -0.121 4.121 23 H 0.086 0.914 24 H 0.068 0.932 25 H 0.081 0.919 26 H 0.115 0.885 27 H 0.402 0.598 28 H 0.418 0.582 29 H 0.183 0.817 30 H 0.184 0.816 31 H 0.178 0.822 32 H 0.182 0.818 33 H 0.084 0.916 34 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.509 -19.811 -10.933 25.855 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 -0.615 6.615 2 C 0.336 3.664 3 O -0.611 6.611 4 C -0.196 4.196 5 C -0.154 4.154 6 C 0.023 3.977 7 N -0.364 5.364 8 C 0.406 3.594 9 O -0.446 6.446 10 N -0.329 5.329 11 C 0.138 3.862 12 C -0.124 4.124 13 C -0.058 4.058 14 C -0.148 4.148 15 C 0.384 3.616 16 F -0.142 7.142 17 F -0.159 7.159 18 F -0.173 7.173 19 F -0.170 7.170 20 F -0.156 7.156 21 C -0.177 4.177 22 C -0.160 4.160 23 H 0.104 0.896 24 H 0.087 0.913 25 H 0.100 0.900 26 H 0.133 0.867 27 H 0.236 0.764 28 H 0.256 0.744 29 H 0.200 0.800 30 H 0.201 0.799 31 H 0.196 0.804 32 H 0.199 0.801 33 H 0.103 0.897 34 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 12.712 -19.873 -10.003 25.624 hybrid contribution 0.525 0.707 -1.930 2.122 sum 13.237 -19.166 -11.934 26.172 Atomic orbital electron populations 1.90629 1.17981 1.90459 1.62456 1.17984 0.86091 0.85909 0.76376 1.90628 1.74089 1.34216 1.62215 1.23497 0.96740 1.02178 0.97144 1.23055 0.93206 0.99065 1.00061 1.23020 0.96435 0.99160 0.79073 1.45439 1.29972 1.50215 1.10797 1.15928 0.81774 0.80321 0.81385 1.90930 1.55990 1.51874 1.45774 1.42794 1.24176 1.57129 1.08843 1.16872 0.86574 0.90586 0.92148 1.22089 0.98207 0.91651 1.00457 1.21318 0.92098 1.00245 0.92144 1.21811 1.04621 0.94300 0.94053 1.26222 0.79527 0.94260 0.61638 2.00000 1.69295 1.49367 1.95534 1.99922 1.67760 1.69262 1.78974 1.99920 1.42987 1.80282 1.94086 1.99918 1.91429 1.30008 1.95595 1.99922 1.74408 1.43021 1.98293 1.21248 0.91582 1.04074 1.00767 1.23171 0.97991 0.94939 0.99928 0.89551 0.91321 0.90013 0.86699 0.76359 0.74440 0.80025 0.79937 0.80439 0.80120 0.89742 0.91840 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 194. 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 -24.09 17.88 -20.23 -0.36 -24.45 16 2 C 0.50 15.65 7.47 36.00 0.27 15.91 16 3 O -0.70 -23.98 17.41 -20.22 -0.35 -24.33 16 4 C -0.17 -3.95 4.23 -90.96 -0.38 -4.33 16 5 C -0.12 -2.03 7.29 -25.92 -0.19 -2.22 16 6 C 0.13 1.86 4.24 -67.12 -0.28 1.57 16 7 N -0.71 -7.74 5.36 -57.88 -0.31 -8.05 16 8 C 0.71 7.10 8.41 -86.92 -0.73 6.37 16 9 O -0.57 -7.24 13.39 5.29 0.07 -7.17 16 10 N -0.68 -4.19 5.34 -14.22 -0.08 -4.27 16 11 C 0.24 1.40 6.30 -83.69 -0.53 0.87 16 12 C -0.10 -0.51 8.70 -39.39 -0.34 -0.85 16 13 C -0.04 -0.11 10.04 -39.61 -0.40 -0.50 16 14 C -0.13 -0.63 8.62 -39.55 -0.34 -0.97 16 15 C 0.39 3.20 4.82 -39.61 -0.19 3.01 16 16 F -0.14 -2.59 16.66 2.25 0.04 -2.55 16 17 F -0.16 -2.32 15.31 2.25 0.03 -2.28 16 18 F -0.17 -2.53 15.30 2.25 0.03 -2.50 16 19 F -0.17 -2.40 15.30 2.25 0.03 -2.37 16 20 F -0.16 -2.39 15.32 2.25 0.03 -2.36 16 21 C -0.16 -1.02 8.54 -39.39 -0.34 -1.35 16 22 C -0.12 -2.31 7.10 -25.92 -0.18 -2.49 16 23 H 0.09 1.84 8.14 -51.93 -0.42 1.41 16 24 H 0.07 1.10 8.14 -51.93 -0.42 0.68 16 25 H 0.08 1.48 8.07 -51.93 -0.42 1.06 16 26 H 0.12 1.64 7.46 -51.93 -0.39 1.25 16 27 H 0.40 3.45 8.75 -40.82 -0.36 3.09 16 28 H 0.42 1.35 8.84 -40.82 -0.36 0.99 16 29 H 0.18 1.03 6.24 -52.49 -0.33 0.70 16 30 H 0.18 -0.16 8.06 -52.49 -0.42 -0.58 16 31 H 0.18 0.70 7.39 -52.49 -0.39 0.31 16 32 H 0.18 1.10 7.39 -52.49 -0.39 0.71 16 33 H 0.08 1.73 7.98 -51.93 -0.41 1.31 16 34 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 LS Contribution 317.61 15.07 4.79 4.79 Total: -1.00 -44.41 317.61 -4.44 -48.85 By element: Atomic # 1 Polarization: 16.41 SS G_CDS: -4.73 Total: 11.68 kcal Atomic # 6 Polarization: 18.65 SS G_CDS: -3.64 Total: 15.01 kcal Atomic # 7 Polarization: -11.93 SS G_CDS: -0.39 Total: -12.31 kcal Atomic # 8 Polarization: -55.31 SS G_CDS: -0.64 Total: -55.95 kcal Atomic # 9 Polarization: -12.24 SS G_CDS: 0.18 Total: -12.06 kcal Total LS contribution 4.79 Total: 4.79 kcal Total: -44.41 -4.44 -48.85 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. REAL300013493714.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 318.740 kcal (2) G-P(sol) polarization free energy of solvation -44.410 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 274.329 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.440 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.851 kcal (6) G-S(sol) free energy of system = (1) + (5) 269.889 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.64 seconds