Wall clock time and date at job start Thu Jan 16 2020 22:58:58 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= 0 * 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 1.21922 * 1 3 3 O 1.21928 * 119.99977 * 2 1 4 4 C 1.50699 * 120.00294 * 180.02562 * 2 1 3 5 5 N 1.46897 * 109.47383 * 198.13590 * 4 2 1 6 6 H 1.00900 * 109.47661 * 185.35873 * 5 4 2 7 7 H 1.00912 * 109.47026 * 305.35889 * 5 4 2 8 8 C 1.46897 * 109.47146 * 65.35419 * 5 4 2 9 9 C 1.50699 * 109.47655 * 183.81113 * 8 5 4 10 10 C 1.37943 * 120.06434 * 106.11734 * 9 8 5 11 11 C 1.38394 * 120.12415 * 179.72742 * 10 9 8 12 12 C 1.38350 * 120.23978 * 0.54888 * 11 10 9 13 13 C 1.37989 * 120.12496 * 359.72649 * 12 11 10 14 14 C 1.39374 * 119.87432 * 0.02562 * 13 12 11 15 Xx 1.57006 * 120.11913 * 180.02562 * 14 13 12 16 15 O 1.41999 * 120.00103 * 311.50552 * 15 14 13 17 16 O 1.42002 * 119.99575 * 131.50412 * 15 14 13 18 17 C 1.50700 * 109.46743 * 78.13798 * 4 2 1 19 18 C 1.38214 * 120.00206 * 80.23877 * 18 4 2 20 19 C 1.38260 * 120.00050 * 180.29448 * 19 18 4 21 20 C 1.38211 * 119.99963 * 359.46586 * 20 19 18 22 21 C 1.38256 * 119.99908 * 0.25561 * 21 20 19 23 22 C 1.50702 * 119.99971 * 180.02562 * 22 21 20 24 23 F 1.39901 * 109.47267 * 359.97438 * 23 22 21 25 24 F 1.39902 * 109.47053 * 120.00001 * 23 22 21 26 25 F 1.39904 * 109.46866 * 239.99632 * 23 22 21 27 26 C 1.38213 * 120.00320 * 0.02562 * 22 21 20 28 27 H 1.08994 * 109.46918 * 318.13944 * 4 2 1 29 28 H 1.09004 * 109.47665 * 303.81413 * 8 5 4 30 29 H 1.08999 * 109.46876 * 63.80813 * 8 5 4 31 30 H 1.08002 * 119.94199 * 0.02562 * 10 9 8 32 31 H 1.07997 * 119.88217 * 180.28185 * 11 10 9 33 32 H 1.08000 * 119.93567 * 179.74873 * 12 11 10 34 33 H 1.07999 * 120.06717 * 179.97438 * 13 12 11 35 34 H 0.96702 * 113.99804 * 4.90517 * 16 15 14 36 35 H 0.96696 * 113.99970 * 0.02562 * 17 15 14 37 36 H 1.07999 * 119.99962 * 0.03509 * 19 18 4 38 37 H 1.07998 * 120.00151 * 179.74092 * 20 19 18 39 38 H 1.08002 * 120.00100 * 180.27431 * 21 20 19 40 39 H 1.07991 * 120.00513 * 179.97438 * 27 22 21 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 3.3574 -1.0712 0.4306 6 1 3.8851 -1.9271 0.3463 7 1 3.7751 -0.3598 -0.1506 8 6 3.3658 -0.6267 1.8307 9 6 4.7769 -0.2972 2.2448 10 6 5.1638 1.0184 2.3944 11 6 6.4577 1.3223 2.7801 12 6 7.3731 0.3100 3.0067 13 6 6.9985 -1.0093 2.8545 14 6 5.6953 -1.3212 2.4713 15 8 6.0710 -3.7092 1.5399 16 8 4.0633 -3.2875 2.8967 17 6 1.9710 -1.8854 -1.3914 18 6 2.8622 -1.4154 -2.3375 19 6 2.8564 -1.9437 -3.6152 20 6 1.9669 -2.9494 -3.9432 21 6 1.0794 -3.4235 -2.9951 22 6 0.1099 -4.5205 -3.3525 23 9 0.2973 -4.8916 -4.6883 24 9 0.3316 -5.6267 -2.5252 25 9 -1.1998 -4.0612 -3.1759 26 6 1.0811 -2.8915 -1.7195 27 1 1.4917 -2.0027 0.6849 28 1 2.7404 0.2600 1.9343 29 1 2.9769 -1.4219 2.4666 30 1 4.4543 1.8127 2.2149 31 1 6.7551 2.3535 2.9004 32 1 8.3827 0.5529 3.3036 33 1 7.7140 -1.7988 3.0313 34 1 6.9024 -3.3212 1.2344 35 1 3.5812 -2.6106 3.3910 36 1 3.5603 -0.6326 -2.0800 37 1 3.5500 -1.5735 -4.3557 38 1 1.9654 -3.3651 -4.9400 39 1 0.3876 -3.2615 -0.9790 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 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 REAL300018048554.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:58:58 Heat of formation + Delta-G solvation = -22.891034 kcal Electronic energy + Delta-G solvation = -32292.414938 eV Core-core repulsion = 27103.602268 eV Total energy + Delta-G solvation = -5188.812670 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 5.32 seconds Orbital eigenvalues (eV) -51.10672 -48.63755 -48.54439 -42.96537 -41.20798 -40.04514 -38.54606 -34.88372 -34.65634 -33.96774 -33.75857 -33.20857 -32.87417 -32.38607 -28.79797 -27.69371 -27.08162 -24.51062 -24.05355 -23.34193 -22.98734 -21.35757 -19.92332 -19.79167 -19.41959 -19.35424 -18.77143 -17.96755 -17.73115 -17.49256 -17.32946 -16.65453 -16.45728 -16.31679 -16.09393 -15.91658 -15.68560 -15.46010 -15.33201 -15.30151 -15.13508 -14.99347 -14.93253 -14.75314 -14.70408 -14.63896 -14.40076 -14.12648 -14.05031 -13.79481 -13.70151 -13.30103 -12.70182 -12.50616 -12.21093 -12.07036 -11.26509 -11.17643 -10.72855 -10.63034 -10.48891 -9.98621 -9.81762 -9.45322 -7.16612 -3.47351 -1.20059 -0.89461 -0.46353 -0.18033 0.53613 1.48762 1.60957 1.87176 2.04012 2.31541 2.45001 2.54537 2.68836 2.70797 2.88886 3.01954 3.07407 3.14982 3.17434 3.20477 3.35681 3.42501 3.49383 3.56778 3.59388 3.72475 3.77823 3.85011 3.87798 4.00171 4.09189 4.13584 4.24051 4.28361 4.36888 4.50367 4.57108 4.80766 4.86836 4.91959 5.34722 5.43816 5.70104 8.14202 8.41479 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.622 6.622 2 C 0.500 3.500 3 O -0.666 6.666 4 C -0.006 4.006 5 N -0.482 5.482 6 H 0.418 0.582 7 H 0.425 0.575 8 C 0.038 3.962 9 C -0.140 4.140 10 C -0.048 4.048 11 C -0.108 4.108 12 C -0.059 4.059 13 C -0.116 4.116 14 C 0.165 3.835 15 O -0.514 6.514 16 O -0.538 6.538 17 C -0.101 4.101 18 C -0.089 4.089 19 C -0.108 4.108 20 C -0.061 4.061 21 C -0.174 4.174 22 C 0.509 3.491 23 F -0.175 7.175 24 F -0.174 7.174 25 F -0.170 7.170 26 C -0.035 4.035 27 H 0.144 0.856 28 H 0.162 0.838 29 H 0.141 0.859 30 H 0.172 0.828 31 H 0.159 0.841 32 H 0.164 0.836 33 H 0.166 0.834 34 H 0.333 0.667 35 H 0.325 0.675 36 H 0.130 0.870 37 H 0.144 0.856 38 H 0.146 0.854 39 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.797 3.258 3.911 16.597 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 -0.530 6.530 2 C 0.329 3.671 3 O -0.581 6.581 4 C -0.112 4.112 5 N 0.026 4.974 6 H 0.250 0.750 7 H 0.259 0.741 8 C -0.084 4.084 9 C -0.141 4.141 10 C -0.066 4.066 11 C -0.126 4.126 12 C -0.077 4.077 13 C -0.134 4.134 14 C 0.145 3.855 15 O -0.336 6.336 16 O -0.362 6.362 17 C -0.102 4.102 18 C -0.108 4.108 19 C -0.126 4.126 20 C -0.079 4.079 21 C -0.175 4.175 22 C 0.455 3.545 23 F -0.156 7.156 24 F -0.155 7.155 25 F -0.152 7.152 26 C -0.053 4.053 27 H 0.161 0.839 28 H 0.180 0.820 29 H 0.158 0.842 30 H 0.190 0.810 31 H 0.176 0.824 32 H 0.181 0.819 33 H 0.184 0.816 34 H 0.167 0.833 35 H 0.160 0.840 36 H 0.147 0.853 37 H 0.162 0.838 38 H 0.164 0.836 39 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 14.873 2.651 3.924 15.609 hybrid contribution 0.314 -0.692 -0.210 0.789 sum 15.187 1.959 3.713 15.757 Atomic orbital electron populations 1.90929 1.15657 1.87485 1.58882 1.17835 0.87051 0.83781 0.78458 1.90827 1.73066 1.31016 1.63218 1.24326 0.79849 1.10999 0.96036 1.44064 1.17938 1.19560 1.15833 0.75015 0.74082 1.22715 0.95961 1.08880 0.80821 1.20026 0.95266 0.90382 1.08412 1.21612 0.97641 0.92481 0.94882 1.21805 0.92509 1.01830 0.96470 1.21638 1.01534 0.88751 0.95816 1.21722 0.94110 0.97708 0.99829 1.30746 0.91323 0.63083 1.00314 1.94101 1.37812 1.23424 1.78310 1.94181 1.41359 1.24850 1.75827 1.19151 0.99359 0.97675 0.94018 1.21116 0.98062 0.97923 0.93662 1.21134 0.99096 0.96071 0.96289 1.21202 0.92474 0.94902 0.99312 1.19996 1.00448 1.00255 0.96819 1.18191 0.80206 0.81541 0.74591 1.93185 1.95065 1.92329 1.35034 1.93243 1.94562 1.55676 1.72068 1.93273 1.38296 1.88608 1.94974 1.20673 0.96313 0.92962 0.95375 0.83870 0.82016 0.84182 0.81039 0.82361 0.81874 0.81628 0.83336 0.84042 0.85254 0.83791 0.83606 0.83834 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. 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 -0.62 -8.20 18.00 -20.23 -0.36 -8.56 16 2 C 0.50 3.30 6.42 36.01 0.23 3.53 16 3 O -0.67 -5.14 15.74 -20.23 -0.32 -5.46 16 4 C -0.01 0.01 2.52 -70.02 -0.18 -0.17 16 5 N -0.48 3.50 1.26 -110.46 -0.14 3.36 16 6 H 0.42 -3.76 8.52 -39.29 -0.33 -4.09 16 7 H 0.42 -3.63 6.46 -39.29 -0.25 -3.88 16 8 C 0.04 -0.29 4.89 -4.98 -0.02 -0.32 16 9 C -0.14 1.23 5.36 -104.29 -0.56 0.67 16 10 C -0.05 0.44 9.66 -39.63 -0.38 0.06 16 11 C -0.11 1.08 10.04 -39.48 -0.40 0.68 16 12 C -0.06 0.60 10.03 -39.63 -0.40 0.20 16 13 C -0.12 1.04 9.88 -39.25 -0.39 0.65 16 14 C 0.17 -1.26 8.81 -38.72 -0.34 -1.60 16 15 O -0.51 0.05 17.89 -57.73 -1.03 -0.98 16 16 O -0.54 -0.06 16.99 -57.73 -0.98 -1.04 16 17 C -0.10 0.06 4.83 -104.62 -0.51 -0.45 16 18 C -0.09 0.21 9.30 -39.58 -0.37 -0.16 16 19 C -0.11 0.24 10.05 -39.58 -0.40 -0.16 16 20 C -0.06 0.04 9.43 -39.58 -0.37 -0.34 16 21 C -0.17 -0.21 5.37 -104.62 -0.56 -0.77 16 22 C 0.51 1.23 3.32 36.01 0.12 1.34 16 23 F -0.17 -0.41 15.97 2.25 0.04 -0.37 16 24 F -0.17 -0.50 17.24 2.25 0.04 -0.47 16 25 F -0.17 -0.70 17.24 2.25 0.04 -0.66 16 26 C -0.03 -0.04 9.22 -39.58 -0.37 -0.40 16 27 H 0.14 -0.37 7.97 -51.93 -0.41 -0.79 16 28 H 0.16 -0.92 6.07 -51.93 -0.32 -1.23 16 29 H 0.14 -1.16 5.00 -51.93 -0.26 -1.42 16 30 H 0.17 -1.65 7.99 -52.49 -0.42 -2.06 16 31 H 0.16 -1.79 8.06 -52.49 -0.42 -2.21 16 32 H 0.16 -1.95 8.06 -52.49 -0.42 -2.37 16 33 H 0.17 -1.63 8.06 -52.49 -0.42 -2.05 16 34 H 0.33 -1.70 8.83 45.56 0.40 -1.30 16 35 H 0.32 -1.36 6.60 45.56 0.30 -1.06 16 36 H 0.13 -0.72 6.74 -52.49 -0.35 -1.07 16 37 H 0.14 -0.68 8.06 -52.49 -0.42 -1.11 16 38 H 0.15 -0.29 7.16 -52.49 -0.38 -0.67 16 39 H 0.14 0.09 8.04 -52.49 -0.42 -0.33 16 LS Contribution 351.07 15.07 5.29 5.29 Total: 0.00 -25.28 351.07 -6.46 -31.74 By element: Atomic # 1 Polarization: -21.50 SS G_CDS: -4.14 Total: -25.63 kcal Atomic # 6 Polarization: 7.67 SS G_CDS: -4.89 Total: 2.78 kcal Atomic # 7 Polarization: 3.50 SS G_CDS: -0.14 Total: 3.36 kcal Atomic # 8 Polarization: -13.35 SS G_CDS: -2.70 Total: -16.05 kcal Atomic # 9 Polarization: -1.61 SS G_CDS: 0.11 Total: -1.50 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -25.28 -6.46 -31.74 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. REAL300018048554.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 8.849 kcal (2) G-P(sol) polarization free energy of solvation -25.285 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -16.436 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.455 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.740 kcal (6) G-S(sol) free energy of system = (1) + (5) -22.891 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.32 seconds