Wall clock time and date at job start Mon Jan 13 2020 19:43:15 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 1.52999 * 1 3 3 C 1.52999 * 109.46975 * 2 1 4 4 C 1.52999 * 109.46754 * 119.99949 * 2 1 3 5 5 N 1.46502 * 109.46681 * 177.52498 * 4 2 1 6 6 C 1.46504 * 119.99709 * 268.62681 * 5 4 2 7 7 C 1.50697 * 109.47199 * 289.33358 * 6 5 4 8 8 N 1.32099 * 126.53744 * 269.68394 * 7 6 5 9 9 N 1.28941 * 107.64711 * 179.87048 * 8 7 6 10 10 N 1.28784 * 108.88767 * 0.40302 * 9 8 7 11 11 N 1.28940 * 108.89481 * 359.74871 * 10 9 8 12 12 C 1.34770 * 120.00502 * 88.62997 * 5 4 2 13 13 O 1.21566 * 119.99906 * 6.27856 * 12 5 4 14 14 C 1.47714 * 120.00353 * 186.28025 * 12 5 4 15 15 C 1.39288 * 120.10808 * 324.94724 * 14 12 5 16 16 C 1.39143 * 119.75928 * 179.97438 * 15 14 12 17 Xx 1.57003 * 120.01720 * 180.02562 * 16 15 14 18 17 O 1.42005 * 119.99631 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00041 * 179.72390 * 17 16 15 20 19 C 1.39623 * 119.97235 * 0.27143 * 16 15 14 21 20 C 1.37892 * 120.21475 * 359.44778 * 20 16 15 22 21 C 1.38492 * 120.24518 * 0.55885 * 21 20 16 23 22 F 1.35100 * 119.98686 * 179.69771 * 22 21 20 24 23 H 1.09002 * 109.47446 * 299.99900 * 1 2 3 25 24 H 1.09005 * 109.47329 * 59.99947 * 1 2 3 26 25 H 1.09003 * 109.47129 * 180.02562 * 1 2 3 27 26 H 1.08996 * 109.46971 * 239.99598 * 2 1 3 28 27 H 1.08998 * 109.47093 * 65.32768 * 3 2 1 29 28 H 1.09004 * 109.46580 * 185.32875 * 3 2 1 30 29 H 1.08998 * 109.47130 * 305.32829 * 3 2 1 31 30 H 1.08998 * 109.47296 * 57.52402 * 4 2 1 32 31 H 1.08996 * 109.46975 * 297.51887 * 4 2 1 33 32 H 1.09002 * 109.47155 * 49.33833 * 6 5 4 34 33 H 1.09002 * 109.47205 * 169.33570 * 6 5 4 35 34 H 1.08004 * 120.11803 * 0.02562 * 15 14 12 36 35 H 0.96696 * 113.99907 * 179.97438 * 18 17 16 37 36 H 0.96706 * 113.99585 * 179.97438 * 19 17 16 38 37 H 1.08000 * 119.89098 * 179.70435 * 20 16 15 39 38 H 1.08002 * 119.88120 * 180.25030 * 21 20 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0399 -0.7213 1.2493 5 7 3.5037 -0.7731 1.2198 6 6 4.1839 -1.9205 0.6138 7 6 4.0023 -3.1326 1.4905 8 7 4.7981 -3.5205 2.4710 9 7 4.2993 -4.5965 2.9768 10 7 3.2223 -4.8972 2.3379 11 7 3.0200 -4.0132 1.4213 12 6 4.2246 0.2345 1.7502 13 8 3.6657 1.1299 2.3533 14 6 5.6938 0.2511 1.5986 15 6 6.4109 -0.9430 1.6097 16 6 7.7947 -0.9189 1.4658 17 8 7.9331 -3.5003 1.6342 18 8 10.0204 -2.2368 1.3240 19 6 8.4594 0.2998 1.3167 20 6 7.7479 1.4809 1.3001 21 6 6.3704 1.4674 1.4427 22 9 5.6791 2.6281 1.4318 23 1 -0.3634 0.5138 0.8900 24 1 -0.3634 0.5139 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 1.8933 -0.5139 -0.8899 27 1 1.7566 1.9280 0.9338 28 1 3.1258 1.4439 -0.0954 29 1 1.6008 1.9831 -0.8384 30 1 1.6408 -1.7353 1.2718 31 1 1.7133 -0.1824 2.1386 32 1 3.7585 -2.1168 -0.3704 33 1 5.2468 -1.7010 0.5130 34 1 5.8946 -1.8841 1.7287 35 1 8.5176 -4.2706 1.6281 36 1 10.4334 -3.1110 1.3442 37 1 9.5340 0.3173 1.2099 38 1 8.2671 2.4203 1.1804 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300019858702.mol2 39 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 19:43:15 Heat of formation + Delta-G solvation = 146.243685 kcal Electronic energy + Delta-G solvation = -28761.143531 eV Core-core repulsion = 24406.358234 eV Total energy + Delta-G solvation = -4354.785297 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.138 amu Computer time = 3.16 seconds Orbital eigenvalues (eV) -49.37664 -41.39371 -40.59033 -38.81582 -36.43463 -34.80152 -32.09488 -31.90376 -31.20515 -30.79144 -30.63480 -30.20589 -27.06344 -26.90913 -26.11544 -23.89837 -22.93136 -20.90098 -20.40528 -20.33567 -19.13973 -17.86596 -17.41110 -17.04479 -16.26743 -15.90330 -15.52388 -14.90018 -14.83037 -14.50044 -14.30730 -14.13747 -13.99068 -13.87899 -13.69931 -13.59400 -13.28611 -12.96998 -12.58976 -12.43440 -12.17601 -12.01816 -11.68392 -11.44885 -11.06017 -10.86060 -10.54276 -10.26850 -10.14817 -10.09180 -9.75316 -9.61445 -9.45517 -9.16866 -8.66539 -8.54655 -8.48982 -8.47388 -7.91668 -4.98344 -1.89328 0.04760 0.31733 2.34304 2.81917 2.98862 3.48649 3.80791 3.98489 4.13837 4.24872 4.42095 4.46352 4.78914 4.96502 5.01779 5.07107 5.16305 5.22001 5.24245 5.35301 5.41353 5.63091 5.69447 5.71549 5.76178 5.84425 5.90031 5.95232 6.06454 6.08436 6.19079 6.33760 6.47154 6.59201 7.19077 7.41482 7.59999 7.84073 7.85783 7.91139 8.06167 8.43027 11.18782 Molecular weight = 309.14amu Principal moments of inertia in cm(-1) A = 0.010250 B = 0.007842 C = 0.004771 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2731.160068 B = 3569.711579 C = 5867.187161 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.110 4.110 3 C -0.139 4.139 4 C 0.119 3.881 5 N -0.581 5.581 6 C 0.186 3.814 7 C 0.020 3.980 8 N -0.367 5.367 9 N -0.184 5.184 10 N -0.191 5.191 11 N -0.371 5.371 12 C 0.568 3.432 13 O -0.515 6.515 14 C -0.132 4.132 15 C -0.079 4.079 16 C 0.278 3.722 17 O -0.547 6.547 18 O -0.710 6.710 19 C -0.057 4.057 20 C -0.130 4.130 21 C 0.163 3.837 22 F -0.100 7.100 23 H 0.055 0.945 24 H 0.055 0.945 25 H 0.059 0.941 26 H 0.072 0.928 27 H 0.062 0.938 28 H 0.046 0.954 29 H 0.048 0.952 30 H 0.094 0.906 31 H 0.082 0.918 32 H 0.090 0.910 33 H 0.105 0.895 34 H 0.230 0.770 35 H 0.340 0.660 36 H 0.325 0.675 37 H 0.180 0.820 38 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.779 15.341 -7.170 17.160 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 -0.200 4.200 2 C -0.130 4.130 3 C -0.197 4.197 4 C -0.003 4.003 5 N -0.312 5.312 6 C 0.061 3.939 7 C -0.262 4.262 8 N -0.233 5.233 9 N -0.175 5.175 10 N -0.182 5.182 11 N -0.237 5.237 12 C 0.355 3.645 13 O -0.392 6.392 14 C -0.136 4.136 15 C -0.096 4.096 16 C 0.265 3.735 17 O -0.375 6.375 18 O -0.537 6.537 19 C -0.075 4.075 20 C -0.149 4.149 21 C 0.142 3.858 22 F -0.078 7.078 23 H 0.074 0.926 24 H 0.074 0.926 25 H 0.078 0.922 26 H 0.090 0.910 27 H 0.081 0.919 28 H 0.065 0.935 29 H 0.067 0.933 30 H 0.112 0.888 31 H 0.100 0.900 32 H 0.108 0.892 33 H 0.123 0.877 34 H 0.245 0.755 35 H 0.176 0.824 36 H 0.159 0.841 37 H 0.198 0.802 38 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 1.512 16.185 -6.220 17.405 hybrid contribution 1.253 -1.242 -0.475 1.827 sum 2.765 14.943 -6.695 16.606 Atomic orbital electron populations 1.21739 0.94473 1.02102 1.01707 1.21484 0.96107 0.96736 0.98630 1.21827 1.00467 0.95592 1.01767 1.21674 0.77704 1.02568 0.98336 1.47832 1.07339 1.18793 1.57231 1.20212 0.98434 0.80768 0.94477 1.25319 0.96663 1.01323 1.02885 1.74417 1.28135 1.10199 1.10563 1.78002 1.06617 1.09038 1.23868 1.77997 1.13614 1.21593 1.05018 1.74600 1.25166 1.03520 1.20449 1.17496 0.84641 0.82789 0.79620 1.90822 1.70711 1.37109 1.40594 1.20008 0.95322 0.89619 1.08665 1.22844 0.91114 1.02310 0.93353 1.28551 0.80163 0.59043 1.05759 1.93618 1.22411 1.23070 1.98382 1.93522 1.36043 1.25266 1.98916 1.21439 1.04671 0.85237 0.96178 1.20988 0.91116 0.97523 1.05269 1.17866 0.89577 0.81270 0.97062 1.91644 1.79040 1.44583 1.92547 0.92591 0.92577 0.92240 0.90953 0.91885 0.93502 0.93318 0.88754 0.89961 0.89207 0.87749 0.75453 0.82400 0.84069 0.80245 0.80335 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.14 -1.64 9.19 37.16 0.34 -1.30 16 2 C -0.11 -1.47 3.14 -90.62 -0.28 -1.76 16 3 C -0.14 -1.82 7.85 37.16 0.29 -1.53 16 4 C 0.12 1.99 4.96 -4.04 -0.02 1.97 16 5 N -0.58 -10.33 2.41 -176.22 -0.42 -10.75 16 6 C 0.19 3.54 5.60 -5.19 -0.03 3.51 16 7 C 0.02 0.50 7.16 -156.73 -1.12 -0.62 16 8 N -0.37 -10.24 10.70 32.43 0.35 -9.90 16 9 N -0.18 -5.58 13.47 60.35 0.81 -4.77 16 10 N -0.19 -5.74 13.47 60.35 0.81 -4.92 16 11 N -0.37 -10.27 12.13 32.43 0.39 -9.88 16 12 C 0.57 9.93 5.64 -12.39 -0.07 9.86 16 13 O -0.52 -9.75 14.06 5.31 0.07 -9.68 16 14 C -0.13 -1.98 5.51 -104.96 -0.58 -2.56 16 15 C -0.08 -1.31 7.13 -38.86 -0.28 -1.59 16 16 C 0.28 4.28 9.79 -38.73 -0.38 3.90 16 17 O -0.55 -12.05 17.23 -57.73 -0.99 -13.04 16 18 O -0.71 -13.91 17.23 -57.73 -0.99 -14.90 16 19 C -0.06 -0.60 9.74 -39.19 -0.38 -0.98 16 20 C -0.13 -1.09 10.00 -39.61 -0.40 -1.49 16 21 C 0.16 1.92 7.25 -38.81 -0.28 1.64 16 22 F -0.10 -1.26 16.10 2.25 0.04 -1.22 16 23 H 0.05 0.63 8.14 -51.93 -0.42 0.21 16 24 H 0.06 0.56 8.14 -51.93 -0.42 0.14 16 25 H 0.06 0.70 8.14 -51.93 -0.42 0.27 16 26 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 27 H 0.06 0.89 7.64 -51.93 -0.40 0.50 16 28 H 0.05 0.65 6.55 -51.93 -0.34 0.31 16 29 H 0.05 0.54 8.14 -51.93 -0.42 0.12 16 30 H 0.09 1.77 7.44 -51.93 -0.39 1.38 16 31 H 0.08 1.43 7.38 -51.93 -0.38 1.05 16 32 H 0.09 1.53 8.14 -51.93 -0.42 1.11 16 33 H 0.11 1.86 3.48 -55.74 -0.19 1.67 16 34 H 0.23 4.67 2.75 -52.48 -0.14 4.52 16 35 H 0.34 6.32 8.90 45.56 0.41 6.72 16 36 H 0.33 5.54 8.90 45.56 0.41 5.95 16 37 H 0.18 1.59 7.76 -52.49 -0.41 1.19 16 38 H 0.18 0.75 8.06 -52.49 -0.42 0.33 16 LS Contribution 327.49 15.07 4.94 4.94 Total: -1.00 -36.48 327.49 -2.59 -39.07 By element: Atomic # 1 Polarization: 30.39 SS G_CDS: -4.40 Total: 25.99 kcal Atomic # 6 Polarization: 12.25 SS G_CDS: -3.19 Total: 9.07 kcal Atomic # 7 Polarization: -42.17 SS G_CDS: 1.94 Total: -40.23 kcal Atomic # 8 Polarization: -35.70 SS G_CDS: -1.91 Total: -37.62 kcal Atomic # 9 Polarization: -1.26 SS G_CDS: 0.04 Total: -1.22 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -36.48 -2.59 -39.07 kcal The number of atoms in the molecule is 38 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. REAL300019858702.mol2 39 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 185.318 kcal (2) G-P(sol) polarization free energy of solvation -36.484 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 148.833 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.590 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.074 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.244 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.17 seconds