Wall clock time and date at job start Mon Jan 13 2020 18:37:06 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 C 1.53002 * 1 3 3 C 1.52996 * 109.47271 * 2 1 4 4 C 1.53004 * 109.47353 * 179.97438 * 3 2 1 5 5 N 1.46497 * 109.46616 * 64.99474 * 4 3 2 6 6 C 1.34778 * 119.99854 * 204.99879 * 5 4 3 7 7 O 1.21569 * 120.00218 * 0.02562 * 6 5 4 8 8 C 1.47721 * 119.99914 * 180.02562 * 6 5 4 9 9 C 1.39276 * 120.10962 * 359.97438 * 8 6 5 10 10 C 1.39154 * 119.75967 * 180.02562 * 9 8 6 11 Xx 1.56994 * 120.01395 * 180.02562 * 10 9 8 12 11 O 1.42006 * 120.00377 * 359.97438 * 11 10 9 13 12 O 1.42006 * 119.99938 * 179.97438 * 11 10 9 14 13 C 1.39616 * 119.96925 * 359.97438 * 10 9 8 15 14 C 1.37901 * 120.21732 * 0.02562 * 14 10 9 16 15 C 1.38481 * 120.24352 * 359.97438 * 15 14 10 17 16 F 1.35103 * 119.98506 * 180.27872 * 16 15 14 18 17 C 1.50689 * 109.47368 * 184.99736 * 4 3 2 19 18 N 1.32110 * 126.53967 * 284.69109 * 18 4 3 20 19 N 1.28933 * 107.64307 * 179.87273 * 19 18 4 21 20 N 1.28783 * 108.89629 * 0.39270 * 20 19 18 22 21 N 1.28939 * 108.89022 * 359.75380 * 21 20 19 23 22 H 1.08999 * 109.47175 * 300.00366 * 1 2 3 24 23 H 1.09005 * 109.46755 * 59.99947 * 1 2 3 25 24 H 1.08995 * 109.47063 * 180.02562 * 1 2 3 26 25 H 1.08999 * 109.47175 * 239.99634 * 2 1 3 27 26 H 1.09012 * 109.46706 * 119.99679 * 2 1 3 28 27 H 1.08999 * 109.47320 * 59.99722 * 3 2 1 29 28 H 1.09000 * 109.46832 * 299.99845 * 3 2 1 30 29 H 1.08998 * 109.46917 * 304.99909 * 4 3 2 31 30 H 0.97000 * 120.00313 * 25.00647 * 5 4 3 32 31 H 1.08002 * 120.12092 * 359.97438 * 9 8 6 33 32 H 0.96698 * 114.00186 * 180.02562 * 12 11 10 34 33 H 0.96696 * 113.99580 * 179.97438 * 13 11 10 35 34 H 1.08002 * 119.89119 * 180.02562 * 14 10 9 36 35 H 1.07996 * 119.87642 * 179.97438 * 15 14 10 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 2.0400 1.4424 0.0000 4 6 3.5701 1.4425 0.0006 5 7 4.0588 0.8584 -1.2508 6 6 5.2808 0.2919 -1.2980 7 8 5.9773 0.2651 -0.3020 8 6 5.7739 -0.2965 -2.5601 9 6 4.9777 -0.2676 -3.7024 10 6 5.4492 -0.8245 -4.8873 11 8 3.2682 -0.1996 -6.1378 12 8 5.0386 -1.3625 -7.3878 13 6 6.7165 -1.4089 -4.9274 14 6 7.5039 -1.4369 -3.7956 15 6 7.0436 -0.8854 -2.6118 16 9 7.8216 -0.9107 -1.5076 17 6 4.0724 2.8578 0.1244 18 7 4.0812 3.7752 -0.8261 19 7 4.5850 4.8515 -0.3258 20 7 4.8984 4.6327 0.9039 21 7 4.5931 3.4161 1.2025 22 1 -0.3633 0.5139 0.8899 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 1.8934 -0.5139 -0.8899 26 1 1.8933 -0.5139 0.8901 27 1 1.6767 1.9563 0.8899 28 1 1.6767 1.9562 -0.8900 29 1 3.9330 0.8532 0.8427 30 1 3.5030 0.8796 -2.0455 31 1 3.9975 0.1848 -3.6686 32 1 2.7942 -0.2294 -6.9801 33 1 4.4191 -1.2967 -8.1274 34 1 7.0814 -1.8404 -5.8478 35 1 8.4832 -1.8908 -3.8328 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 No. of singly occupied orbitals= 1 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 REAL300019734537.mol2 36 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 18:37:06 Heat of formation + Delta-G solvation = 109.600964 kcal Electronic energy + Delta-G solvation = -25506.408468 eV Core-core repulsion = 21305.571843 eV Total energy + Delta-G solvation = -4200.836625 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.122 amu Computer time = 0.77 seconds Orbital eigenvalues (eV) -49.44280 -41.12500 -40.43509 -38.80863 -36.27493 -33.62507 -32.46710 -32.23636 -31.64302 -30.80118 -30.55066 -30.19379 -27.87827 -25.02191 -23.82089 -22.90176 -21.09893 -20.89729 -20.39392 -19.48131 -18.55659 -17.45286 -17.11000 -16.30905 -15.75008 -15.29403 -15.13176 -15.09723 -14.66227 -14.40679 -14.24076 -14.14308 -13.91153 -13.84187 -13.57644 -13.27122 -13.14159 -12.41546 -12.30931 -11.95302 -11.63603 -11.04489 -10.85374 -10.54506 -10.39365 -10.28233 -10.21677 -10.17766 -9.96516 -9.72220 -9.28570 -9.09681 -8.67008 -8.34204 -8.31938 -7.68537 -5.45260 -2.29488 -0.23491 0.01511 2.13738 2.86258 3.16656 3.28327 3.53633 3.71179 3.89901 4.17582 4.38385 4.56821 4.63525 4.80749 4.99372 5.00503 5.02998 5.12763 5.22144 5.28756 5.56778 5.61483 5.65294 5.77382 5.90358 5.99469 6.08432 6.21126 6.30346 6.51744 6.59524 7.30071 7.35339 7.48551 7.62998 8.01291 8.04399 8.19477 8.61035 11.36933 Molecular weight = 295.12amu Principal moments of inertia in cm(-1) A = 0.012041 B = 0.005460 C = 0.004732 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2324.780043 B = 5127.123791 C = 5915.603968 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.124 4.124 3 C -0.118 4.118 4 C 0.264 3.736 5 N -0.695 5.695 6 C 0.560 3.440 7 O -0.499 6.499 8 C -0.121 4.121 9 C -0.051 4.051 10 C 0.295 3.705 11 O -0.643 6.643 12 O -0.670 6.670 13 C -0.059 4.059 14 C -0.122 4.122 15 C 0.174 3.826 16 F -0.088 7.088 17 C 0.040 3.960 18 N -0.380 5.380 19 N -0.198 5.198 20 N -0.196 5.196 21 N -0.375 5.375 22 H 0.054 0.946 23 H 0.054 0.946 24 H 0.051 0.949 25 H 0.060 0.940 26 H 0.064 0.936 27 H 0.081 0.919 28 H 0.072 0.928 29 H 0.100 0.900 30 H 0.399 0.601 31 H 0.183 0.817 32 H 0.338 0.662 33 H 0.334 0.666 34 H 0.184 0.816 35 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.018 -17.039 -8.361 18.980 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 -0.208 4.208 2 C -0.161 4.161 3 C -0.157 4.157 4 C 0.157 3.843 5 N -0.346 5.346 6 C 0.343 3.657 7 O -0.374 6.374 8 C -0.126 4.126 9 C -0.069 4.069 10 C 0.283 3.717 11 O -0.472 6.472 12 O -0.499 6.499 13 C -0.076 4.076 14 C -0.140 4.140 15 C 0.153 3.847 16 F -0.065 7.065 17 C -0.243 4.243 18 N -0.245 5.245 19 N -0.189 5.189 20 N -0.188 5.188 21 N -0.240 5.240 22 H 0.073 0.927 23 H 0.073 0.927 24 H 0.070 0.930 25 H 0.079 0.921 26 H 0.082 0.918 27 H 0.099 0.901 28 H 0.091 0.909 29 H 0.117 0.883 30 H 0.234 0.766 31 H 0.200 0.800 32 H 0.173 0.827 33 H 0.169 0.831 34 H 0.201 0.799 35 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 1.708 -16.008 -6.236 17.265 hybrid contribution -1.680 -0.551 -2.286 2.890 sum 0.028 -16.559 -8.523 18.623 Atomic orbital electron populations 1.21760 0.95857 1.01247 1.01960 1.21567 0.95796 0.96681 1.02106 1.21856 0.93113 0.96797 1.03922 1.18713 0.92543 0.87668 0.85403 1.45848 1.16599 1.57385 1.14731 1.17440 0.82635 0.79386 0.86220 1.90937 1.55163 1.57257 1.34061 1.20279 0.94146 1.04715 0.93432 1.21549 1.03225 0.96475 0.85679 1.28392 0.79169 1.04082 0.60025 1.93503 1.39863 1.84340 1.29483 1.93490 1.39751 1.84950 1.31678 1.21465 0.88528 0.96848 1.00808 1.21105 1.01637 1.03316 0.87972 1.17991 0.87819 0.94658 0.84220 1.91722 1.72152 1.92951 1.49690 1.25336 1.09953 0.98173 0.90838 1.74552 1.21622 0.98243 1.30127 1.77933 1.16749 1.19602 1.04635 1.77962 1.21877 1.09098 1.09856 1.74634 1.17942 1.03535 1.27920 0.92694 0.92718 0.92978 0.92120 0.91769 0.90081 0.90892 0.88256 0.76561 0.80045 0.82693 0.83092 0.79902 0.79856 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -1.63 9.91 37.16 0.37 -1.26 16 2 C -0.12 -1.52 5.82 -26.73 -0.16 -1.68 16 3 C -0.12 -1.90 4.74 -26.73 -0.13 -2.02 16 4 C 0.26 5.23 2.51 -69.09 -0.17 5.06 16 5 N -0.69 -11.62 4.47 -55.92 -0.25 -11.87 16 6 C 0.56 9.57 7.73 -12.38 -0.10 9.48 16 7 O -0.50 -10.62 14.99 5.30 0.08 -10.54 16 8 C -0.12 -1.51 5.87 -104.96 -0.62 -2.13 16 9 C -0.05 -0.56 9.24 -38.86 -0.36 -0.92 16 10 C 0.30 3.22 9.79 -38.73 -0.38 2.84 16 11 O -0.64 -10.51 17.23 -57.73 -0.99 -11.50 16 12 O -0.67 -10.45 17.23 -57.73 -0.99 -11.44 16 13 C -0.06 -0.43 9.74 -39.19 -0.38 -0.81 16 14 C -0.12 -0.78 10.00 -39.62 -0.40 -1.18 16 15 C 0.17 1.85 7.29 -38.81 -0.28 1.57 16 16 F -0.09 -1.16 15.54 2.25 0.03 -1.13 16 17 C 0.04 1.07 7.16 -156.72 -1.12 -0.06 16 18 N -0.38 -11.00 12.43 32.43 0.40 -10.60 16 19 N -0.20 -6.23 13.47 60.35 0.81 -5.42 16 20 N -0.20 -6.27 13.47 60.35 0.81 -5.46 16 21 N -0.38 -11.35 12.43 32.43 0.40 -10.95 16 22 H 0.05 0.59 8.14 -51.93 -0.42 0.17 16 23 H 0.05 0.58 8.14 -51.93 -0.42 0.16 16 24 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 25 H 0.06 0.68 7.75 -51.93 -0.40 0.28 16 26 H 0.06 0.78 8.14 -51.92 -0.42 0.36 16 27 H 0.08 1.39 8.14 -51.93 -0.42 0.97 16 28 H 0.07 1.19 8.14 -51.93 -0.42 0.77 16 29 H 0.10 2.04 7.58 -51.93 -0.39 1.65 16 30 H 0.40 5.55 6.63 -40.82 -0.27 5.28 16 31 H 0.18 1.97 6.10 -52.49 -0.32 1.65 16 32 H 0.34 4.47 8.90 45.56 0.41 4.87 16 33 H 0.33 4.29 8.90 45.56 0.41 4.69 16 34 H 0.18 1.07 7.76 -52.49 -0.41 0.67 16 35 H 0.18 0.50 8.06 -52.49 -0.42 0.08 16 LS Contribution 321.59 15.07 4.85 4.85 Total: -1.00 -41.01 321.59 -2.51 -43.52 By element: Atomic # 1 Polarization: 25.60 SS G_CDS: -3.94 Total: 21.65 kcal Atomic # 6 Polarization: 12.61 SS G_CDS: -3.72 Total: 8.89 kcal Atomic # 7 Polarization: -46.48 SS G_CDS: 2.18 Total: -44.30 kcal Atomic # 8 Polarization: -31.57 SS G_CDS: -1.91 Total: -33.48 kcal Atomic # 9 Polarization: -1.16 SS G_CDS: 0.03 Total: -1.13 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -41.01 -2.51 -43.52 kcal The number of atoms in the molecule is 35 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. REAL300019734537.mol2 36 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 153.122 kcal (2) G-P(sol) polarization free energy of solvation -41.011 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.111 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.510 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.521 kcal (6) G-S(sol) free energy of system = (1) + (5) 109.601 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.77 seconds