Wall clock time and date at job start Wed Jan 15 2020 10:44:03 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 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38211 * 120.00406 * 270.27308 * 4 3 2 6 6 C 1.38248 * 120.00629 * 179.97438 * 5 4 3 7 7 C 1.38220 * 119.99964 * 359.97438 * 6 5 4 8 8 C 1.38256 * 119.99613 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99582 * 179.97438 * 8 7 6 10 9 F 7.25788 * 53.94038 * 330.78339 * 2 1 3 11 10 F 1.61000 * 90.00107 * 314.99612 * 9 8 7 12 11 F 1.61000 * 89.99892 * 134.99612 * 9 8 7 13 12 F 1.60997 * 90.00162 * 44.99808 * 9 8 7 14 13 F 1.61002 * 89.99725 * 224.99531 * 9 8 7 15 14 C 1.38215 * 120.00270 * 359.81000 * 8 7 6 16 15 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 17 16 C 1.50695 * 109.46944 * 66.04457 * 16 2 1 18 17 C 1.38320 * 119.85306 * 260.27072 * 17 16 2 19 18 C 1.37952 * 120.18816 * 180.02562 * 18 17 16 20 19 C 1.39701 * 119.89187 * 359.97438 * 19 18 17 21 20 C 1.47539 * 120.14948 * 180.02562 * 20 19 18 22 21 O 1.22293 * 119.99805 * 359.97438 * 21 20 19 23 22 O 1.22287 * 119.99922 * 179.97438 * 21 20 19 24 23 C 1.39717 * 119.70630 * 359.97438 * 20 19 18 25 24 C 1.38139 * 119.80794 * 359.74912 * 24 20 19 26 25 F 1.35100 * 119.94524 * 180.02562 * 25 24 20 27 26 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 28 27 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 29 28 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 30 29 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 31 30 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 32 31 H 1.08004 * 119.99569 * 359.97438 * 5 4 3 33 32 H 1.08000 * 120.00268 * 179.97438 * 6 5 4 34 33 H 1.07994 * 119.99846 * 179.97438 * 7 6 5 35 34 H 1.08000 * 120.00117 * 180.02562 * 15 8 7 36 35 H 1.09002 * 109.46783 * 186.04686 * 16 2 1 37 36 H 1.09005 * 109.46676 * 306.04728 * 16 2 1 38 37 H 1.07995 * 119.90965 * 359.97438 * 18 17 16 39 38 H 1.07997 * 120.05579 * 179.97438 * 19 18 17 40 39 H 1.07993 * 120.09742 * 180.02562 * 24 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4910 1.9603 -2.3815 6 6 2.1619 2.5798 -3.5728 7 6 0.9784 3.2855 -3.6809 8 6 0.1235 3.3715 -2.5978 9 9 -2.8031 5.1209 -2.8639 10 9 -0.6433 5.4954 -3.4748 11 9 -2.2088 3.0970 -2.0033 12 9 -1.7084 3.6053 -4.1656 13 9 -1.1437 4.9872 -1.3125 14 6 0.4504 2.7484 -1.4081 15 6 1.9955 -0.7660 1.1376 16 6 1.6370 -2.2204 0.9729 17 6 0.5585 -2.7459 1.6613 18 6 0.2244 -4.0765 1.5160 19 6 0.9774 -4.8950 0.6707 20 6 0.6248 -6.3187 0.5106 21 8 -0.3282 -6.7848 1.1190 22 8 1.2855 -7.0327 -0.2304 23 6 2.0652 -4.3593 -0.0234 24 6 2.3853 -3.0239 0.1268 25 9 3.4363 -2.5029 -0.5434 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.5611 1.9274 0.8310 30 1 3.0797 1.3444 0.1083 31 1 3.4156 1.4085 -2.2972 32 1 2.8295 2.5123 -4.4191 33 1 0.7215 3.7697 -4.6114 34 1 -0.2176 2.8152 -0.5621 35 1 3.0798 -0.6611 1.1756 36 1 1.5611 -0.3872 2.0628 37 1 -0.0233 -2.1130 2.3150 38 1 -0.6179 -4.4846 2.0548 39 1 2.6514 -4.9863 -0.6788 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300010613819.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 10:44:03 Heat of formation + Delta-G solvation = 260.895097 kcal Electronic energy + Delta-G solvation = -34939.136500 eV Core-core repulsion = 28964.320699 eV Total energy + Delta-G solvation = -5974.815801 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.102 amu Computer time = 14.51 seconds Orbital eigenvalues (eV) -48.42134 -43.48640 -43.44392 -42.83181 -42.58877 -42.56444 -40.82754 -39.00954 -37.64776 -36.32654 -33.14435 -32.46815 -31.97783 -30.85051 -29.88985 -27.89093 -26.85764 -23.77735 -23.51032 -22.20609 -21.72035 -21.03359 -18.88255 -17.75814 -16.75503 -16.36999 -16.30202 -16.00624 -15.90221 -15.28162 -15.13185 -14.88386 -14.64334 -14.33771 -14.28919 -14.11847 -13.93749 -13.87263 -13.52958 -13.36687 -13.34943 -13.30635 -13.18419 -13.10272 -13.03117 -12.96573 -12.74022 -12.50301 -12.47160 -12.39813 -12.30707 -12.19774 -12.13506 -11.92242 -11.83205 -11.41613 -11.30647 -11.07538 -11.03222 -10.73923 -10.26070 -10.09865 -10.00517 -8.77162 -8.34681 -8.04690 -7.82856 -7.68665 -7.47945 -4.16321 -3.79803 -2.44074 -0.11948 -0.04300 1.50580 1.78766 2.35508 3.26765 3.43344 3.65026 3.82344 3.94775 4.03544 4.10349 4.34755 4.61001 4.66164 4.69697 4.76435 4.92379 4.97903 5.00325 5.15278 5.19180 5.23836 5.37810 5.41499 5.43963 5.45575 5.76501 5.84071 5.88452 5.91780 6.06675 6.40565 6.49524 6.57045 6.62103 6.78351 6.89932 7.25038 7.49513 10.29492 10.70503 Molecular weight = 366.10amu Principal moments of inertia in cm(-1) A = 0.014487 B = 0.002366 C = 0.002255 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1932.342701 B =11833.553356 C =12415.119434 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.011 3.989 2 N -0.531 5.531 3 C 0.091 3.909 4 C -0.022 4.022 5 C -0.078 4.078 6 C -0.065 4.065 7 C -0.113 4.113 8 C 0.369 3.631 9 F -0.016 7.016 10 F -0.235 7.235 11 F -0.226 7.226 12 F -0.183 7.183 13 F -0.128 7.128 14 C -0.109 4.109 15 C 0.106 3.894 16 C -0.135 4.135 17 C -0.104 4.104 18 C -0.097 4.097 19 C -0.099 4.099 20 C 0.519 3.481 21 O -0.681 6.681 22 O -0.681 6.681 23 C -0.122 4.122 24 C 0.103 3.897 25 F -0.144 7.144 26 H 0.068 0.932 27 H 0.084 0.916 28 H 0.031 0.969 29 H 0.059 0.941 30 H 0.106 0.894 31 H 0.167 0.833 32 H 0.176 0.824 33 H 0.177 0.823 34 H 0.174 0.826 35 H 0.086 0.914 36 H 0.050 0.950 37 H 0.121 0.879 38 H 0.133 0.867 39 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.338 26.693 -3.445 28.176 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 -0.137 4.137 2 N -0.255 5.255 3 C -0.037 4.037 4 C -0.023 4.023 5 C -0.096 4.096 6 C -0.083 4.083 7 C -0.131 4.131 8 C 0.363 3.637 9 F -0.016 7.016 10 F -0.232 7.232 11 F -0.223 7.223 12 F -0.181 7.181 13 F -0.127 7.127 14 C -0.128 4.128 15 C -0.020 4.020 16 C -0.136 4.136 17 C -0.123 4.123 18 C -0.115 4.115 19 C -0.102 4.102 20 C 0.354 3.646 21 O -0.597 6.597 22 O -0.597 6.597 23 C -0.141 4.141 24 C 0.083 3.917 25 F -0.123 7.123 26 H 0.086 0.914 27 H 0.102 0.898 28 H 0.050 0.950 29 H 0.077 0.923 30 H 0.124 0.876 31 H 0.184 0.816 32 H 0.193 0.807 33 H 0.194 0.806 34 H 0.191 0.809 35 H 0.104 0.896 36 H 0.068 0.932 37 H 0.139 0.861 38 H 0.151 0.849 39 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 8.450 26.069 -3.926 27.684 hybrid contribution -1.382 1.506 0.453 2.094 sum 7.068 27.575 -3.473 28.678 Atomic orbital electron populations 1.22620 0.86483 1.04007 1.00576 1.62040 1.08810 1.10568 1.44034 1.21194 1.02067 0.89169 0.91220 1.19977 0.89395 0.94736 0.98191 1.21749 1.00804 0.95921 0.91120 1.21458 0.92410 0.94598 0.99812 1.21845 0.90850 1.00483 0.99885 1.26633 0.51820 0.89967 0.95321 1.99966 1.64291 1.53302 1.84038 1.99927 1.95930 1.92435 1.34876 1.99926 1.82780 1.42366 1.97226 1.99916 1.72411 1.62033 1.83776 1.99955 1.80711 1.50617 1.81438 1.21769 0.97585 0.95938 0.97465 1.20878 1.00426 0.89755 0.90968 1.19472 0.98591 0.94577 1.00976 1.20808 0.96108 0.95638 0.99707 1.21504 0.99808 0.92362 0.97833 1.22833 0.92557 1.01844 0.92939 1.16665 0.83131 0.83606 0.81189 1.90738 1.36114 1.76359 1.56478 1.90737 1.59976 1.61650 1.47356 1.21494 0.98877 0.92582 1.01154 1.17397 0.87167 0.91981 0.95155 1.91414 1.54880 1.87179 1.78785 0.91377 0.89763 0.95016 0.92308 0.87609 0.81551 0.80685 0.80556 0.80927 0.89568 0.93220 0.86075 0.84894 0.84365 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 235. 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 0.01 0.11 8.90 60.07 0.53 0.64 16 2 N -0.53 -4.76 4.74 -245.82 -1.17 -5.92 16 3 C 0.09 0.47 5.12 -4.98 -0.03 0.44 16 4 C -0.02 -0.11 4.88 -104.63 -0.51 -0.62 16 5 C -0.08 -0.24 9.70 -39.59 -0.38 -0.63 16 6 C -0.07 -0.16 10.05 -39.58 -0.40 -0.56 16 7 C -0.11 -0.62 8.62 -39.58 -0.34 -0.96 16 8 C 0.37 3.18 4.82 -39.58 -0.19 2.99 16 9 F -0.02 -0.27 16.66 2.25 0.04 -0.23 16 10 F -0.23 -3.35 15.31 2.25 0.03 -3.31 16 11 F -0.23 -3.48 15.31 2.25 0.03 -3.44 16 12 F -0.18 -2.75 15.32 2.25 0.03 -2.71 16 13 F -0.13 -1.75 15.31 2.25 0.03 -1.72 16 14 C -0.11 -0.74 6.54 -39.58 -0.26 -1.00 16 15 C 0.11 1.07 4.81 -4.98 -0.02 1.05 16 16 C -0.13 -2.00 4.60 -104.45 -0.48 -2.48 16 17 C -0.10 -1.64 8.57 -39.66 -0.34 -1.98 16 18 C -0.10 -2.01 9.60 -39.14 -0.38 -2.39 16 19 C -0.10 -2.48 5.87 -105.01 -0.62 -3.10 16 20 C 0.52 16.70 8.01 34.52 0.28 16.98 16 21 O -0.68 -23.57 17.24 -20.54 -0.35 -23.92 16 22 O -0.68 -23.73 17.24 -20.53 -0.35 -24.09 16 23 C -0.12 -2.68 9.58 -39.07 -0.37 -3.05 16 24 C 0.10 1.81 7.23 -39.48 -0.29 1.53 16 25 F -0.14 -2.31 16.64 2.25 0.04 -2.27 16 26 H 0.07 0.64 6.16 -51.93 -0.32 0.32 16 27 H 0.08 1.03 6.41 -51.93 -0.33 0.69 16 28 H 0.03 0.26 8.14 -51.93 -0.42 -0.16 16 29 H 0.06 0.25 8.07 -51.92 -0.42 -0.17 16 30 H 0.11 0.36 7.88 -51.93 -0.41 -0.05 16 31 H 0.17 0.22 8.06 -52.48 -0.42 -0.20 16 32 H 0.18 -0.14 8.06 -52.49 -0.42 -0.56 16 33 H 0.18 0.89 7.40 -52.49 -0.39 0.50 16 34 H 0.17 1.19 7.38 -52.49 -0.39 0.80 16 35 H 0.09 0.78 7.72 -51.93 -0.40 0.38 16 36 H 0.05 0.43 7.98 -51.93 -0.41 0.01 16 37 H 0.12 1.50 8.03 -52.49 -0.42 1.08 16 38 H 0.13 2.81 7.64 -52.49 -0.40 2.41 16 39 H 0.14 3.15 7.65 -52.49 -0.40 2.74 16 LS Contribution 357.24 15.07 5.38 5.38 Total: -1.00 -41.93 357.24 -5.64 -47.57 By element: Atomic # 1 Polarization: 13.37 SS G_CDS: -5.56 Total: 7.81 kcal Atomic # 6 Polarization: 10.66 SS G_CDS: -3.79 Total: 6.87 kcal Atomic # 7 Polarization: -4.76 SS G_CDS: -1.17 Total: -5.92 kcal Atomic # 8 Polarization: -47.30 SS G_CDS: -0.71 Total: -48.01 kcal Atomic # 9 Polarization: -13.90 SS G_CDS: 0.21 Total: -13.69 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -41.93 -5.64 -47.57 kcal The number of atoms in the molecule is 39 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. REAL300010613819.mol2 40 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 308.462 kcal (2) G-P(sol) polarization free energy of solvation -41.930 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 266.532 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.637 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.567 kcal (6) G-S(sol) free energy of system = (1) + (5) 260.895 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.51 seconds