Wall clock time and date at job start Fri Jan 17 2020 00:01:07 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 1.21921 * 1 3 3 O 1.21927 * 120.00186 * 2 1 4 4 C 1.50694 * 119.99892 * 179.97438 * 2 1 3 5 5 N 1.46901 * 109.47313 * 209.99782 * 4 2 1 6 6 C 1.46902 * 110.99661 * 84.99847 * 5 4 2 7 7 C 1.50703 * 109.47022 * 180.02562 * 6 5 4 8 8 C 1.37959 * 120.06014 * 260.00457 * 7 6 5 9 9 C 1.38392 * 120.11871 * 179.97438 * 8 7 6 10 10 C 1.38349 * 120.24502 * 0.04748 * 9 8 7 11 11 C 1.37996 * 120.12444 * 359.97127 * 10 9 8 12 12 C 1.39373 * 119.87133 * 359.72842 * 11 10 9 13 Xx 1.56999 * 120.11797 * 180.27144 * 12 11 10 14 13 O 1.42000 * 120.00080 * 180.27707 * 13 12 11 15 14 O 1.42007 * 120.00092 * 0.28119 * 13 12 11 16 15 C 1.50707 * 109.47192 * 89.99798 * 4 2 1 17 16 C 1.38122 * 120.02333 * 100.00122 * 16 4 2 18 17 C 1.38295 * 120.05026 * 179.97438 * 17 16 4 19 18 C 1.38242 * 120.11401 * 0.02562 * 18 17 16 20 19 C 1.38169 * 120.05457 * 359.97438 * 19 18 17 21 20 C 1.38711 * 119.94549 * 359.97438 * 20 19 18 22 21 O 1.35897 * 120.05660 * 180.02562 * 21 20 19 23 22 C 1.42901 * 116.99854 * 0.02562 * 22 21 20 24 23 F 1.39899 * 109.46969 * 60.00270 * 23 22 21 25 24 F 1.39902 * 109.46842 * 179.97438 * 23 22 21 26 25 F 1.39892 * 109.47123 * 299.99996 * 23 22 21 27 26 H 1.08999 * 109.47413 * 329.99800 * 4 2 1 28 27 H 1.00897 * 110.99827 * 321.05225 * 5 4 2 29 28 H 1.08994 * 109.47615 * 300.00263 * 6 5 4 30 29 H 1.09002 * 109.46778 * 60.00319 * 6 5 4 31 30 H 1.08002 * 119.94092 * 359.96975 * 8 7 6 32 31 H 1.07998 * 119.87492 * 180.02562 * 9 8 7 33 32 H 1.08001 * 119.93359 * 179.97438 * 10 9 8 34 33 H 1.07991 * 120.06049 * 180.02562 * 11 10 9 35 34 H 0.96697 * 114.00216 * 180.02562 * 14 13 12 36 35 H 0.96693 * 113.99913 * 179.97438 * 15 13 12 37 36 H 1.07997 * 119.97891 * 0.25466 * 17 16 4 38 37 H 1.07997 * 119.93892 * 179.97438 * 18 17 16 39 38 H 1.07998 * 119.97158 * 179.97438 * 19 18 17 40 39 H 1.07998 * 120.02694 * 180.02562 * 20 19 18 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 1.9727 -1.3051 0.0006 5 7 3.2563 -1.1292 0.6929 6 6 3.0982 -1.2922 2.1443 7 6 4.4325 -1.1046 2.8192 8 6 5.1713 -2.2032 3.2071 9 6 6.3970 -2.0323 3.8265 10 6 6.8880 -0.7603 4.0610 11 6 6.1572 0.3457 3.6775 12 6 4.9251 0.1793 3.0477 13 8 2.8341 1.2612 1.9671 14 8 4.5961 2.7403 2.8372 15 6 2.2238 -1.7408 -1.4201 16 6 3.4568 -1.5213 -2.0026 17 6 3.6880 -1.9214 -3.3060 18 6 2.6862 -2.5413 -4.0294 19 6 1.4511 -2.7631 -3.4512 20 6 1.2169 -2.3637 -2.1436 21 8 0.0031 -2.5812 -1.5725 22 6 -0.9859 -3.2270 -2.3768 23 9 -0.5211 -4.4885 -2.7638 24 9 -2.1655 -3.3715 -1.6386 25 9 -1.2390 -2.4539 -3.5148 26 1 1.3836 -2.0645 0.5148 27 1 3.6664 -0.2341 0.4723 28 1 2.3943 -0.5492 2.5189 29 1 2.7196 -2.2917 2.3585 30 1 4.7923 -3.1985 3.0272 31 1 6.9722 -2.8952 4.1282 32 1 7.8449 -0.6328 4.5451 33 1 6.5416 1.3381 3.8606 34 1 2.3962 2.0902 1.7302 35 1 4.0134 3.4477 2.5289 36 1 4.2424 -1.0410 -1.4382 37 1 4.6527 -1.7485 -3.7598 38 1 2.8692 -2.8524 -5.0473 39 1 0.6689 -3.2477 -4.0165 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300018377468.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:01:07 Heat of formation + Delta-G solvation = -132.460996 kcal Electronic energy + Delta-G solvation = -35173.433183 eV Core-core repulsion = 29674.842751 eV Total energy + Delta-G solvation = -5498.590433 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.105 amu Computer time = 4.59 seconds Orbital eigenvalues (eV) -50.17603 -47.87686 -47.77688 -40.09091 -39.41536 -37.96045 -37.07890 -35.07042 -32.70212 -32.35442 -31.29391 -30.74334 -30.26944 -30.03113 -29.94747 -26.32411 -25.63928 -23.97675 -22.46360 -22.23899 -21.51244 -20.93300 -19.32583 -18.89138 -18.73686 -18.20003 -16.82952 -16.26244 -15.80250 -15.62054 -15.22147 -15.07834 -14.89171 -14.71040 -14.52976 -14.30292 -14.21588 -14.16010 -14.10050 -13.99422 -13.86327 -13.82751 -13.46334 -13.31072 -13.14061 -12.90414 -12.79851 -12.71583 -12.41047 -12.12410 -11.81776 -11.77651 -11.66759 -11.19700 -10.79611 -10.49326 -9.76715 -9.27276 -9.20226 -8.87926 -8.70734 -8.37227 -8.21476 -8.17408 -8.01391 -7.48290 -6.90972 -4.17777 -1.18496 0.95209 1.01107 1.58376 1.64165 1.88915 3.11395 3.39062 3.95654 4.08722 4.31269 4.43851 4.57328 4.72193 4.81453 4.95157 4.96622 5.02101 5.11611 5.21691 5.33178 5.39181 5.61242 5.68454 5.73994 5.81274 5.91046 6.03648 6.13466 6.14619 6.20934 6.28313 6.35746 6.43569 6.48956 6.55399 6.59460 6.81073 6.95320 7.32210 7.55303 8.04106 8.29168 8.75388 10.02388 10.45138 Molecular weight = 357.11amu Principal moments of inertia in cm(-1) A = 0.013785 B = 0.003399 C = 0.003242 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2030.709100 B = 8235.778670 C = 8635.128728 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.650 6.650 2 C 0.477 3.523 3 O -0.601 6.601 4 C 0.058 3.942 5 N -0.664 5.664 6 C 0.094 3.906 7 C -0.067 4.067 8 C -0.079 4.079 9 C -0.126 4.126 10 C -0.095 4.095 11 C -0.116 4.116 12 C 0.258 3.742 13 O -0.481 6.481 14 O -0.790 6.790 15 C -0.042 4.042 16 C -0.063 4.063 17 C -0.142 4.142 18 C -0.097 4.097 19 C -0.196 4.196 20 C 0.106 3.894 21 O -0.285 6.285 22 C 0.600 3.400 23 F -0.174 7.174 24 F -0.134 7.134 25 F -0.169 7.169 26 H 0.085 0.915 27 H 0.360 0.640 28 H 0.079 0.921 29 H 0.074 0.926 30 H 0.151 0.849 31 H 0.141 0.859 32 H 0.148 0.852 33 H 0.159 0.841 34 H 0.356 0.644 35 H 0.307 0.693 36 H 0.140 0.860 37 H 0.124 0.876 38 H 0.125 0.875 39 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.759 -13.261 -0.789 15.384 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 -0.562 6.562 2 C 0.311 3.689 3 O -0.520 6.520 4 C -0.054 4.054 5 N -0.300 5.300 6 C -0.034 4.034 7 C -0.068 4.068 8 C -0.097 4.097 9 C -0.143 4.143 10 C -0.113 4.113 11 C -0.133 4.133 12 C 0.242 3.758 13 O -0.316 6.316 14 O -0.612 6.612 15 C -0.043 4.043 16 C -0.081 4.081 17 C -0.161 4.161 18 C -0.116 4.116 19 C -0.215 4.215 20 C 0.063 3.937 21 O -0.204 6.204 22 C 0.509 3.491 23 F -0.156 7.156 24 F -0.115 7.115 25 F -0.151 7.151 26 H 0.103 0.897 27 H 0.184 0.816 28 H 0.097 0.903 29 H 0.092 0.908 30 H 0.169 0.831 31 H 0.159 0.841 32 H 0.165 0.835 33 H 0.176 0.824 34 H 0.198 0.802 35 H 0.139 0.861 36 H 0.157 0.843 37 H 0.142 0.858 38 H 0.143 0.857 39 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges 8.355 -14.615 -0.326 16.838 hybrid contribution -1.617 1.938 -0.550 2.583 sum 6.738 -12.678 -0.877 14.384 Atomic orbital electron populations 1.90709 1.17537 1.90097 1.57858 1.18766 0.86551 0.86729 0.76811 1.90577 1.71910 1.33205 1.56336 1.21611 0.91432 1.02272 0.90121 1.60934 1.23340 1.40770 1.04959 1.20923 0.91519 1.01674 0.89328 1.20483 0.99581 0.87295 0.99446 1.21193 0.93690 0.96880 0.97979 1.21452 0.96098 0.97814 0.98972 1.21135 0.99763 0.89850 1.00592 1.21520 0.91858 1.01674 0.98296 1.29654 0.83368 0.67138 0.95671 1.93251 1.49292 1.26809 1.62208 1.93532 1.49643 1.31652 1.86377 1.19063 0.91472 0.97527 0.96267 1.20901 0.95815 0.97197 0.94185 1.21136 0.99427 1.00719 0.94769 1.20771 0.92293 0.98954 0.99537 1.21344 1.00068 1.06321 0.93764 1.18527 0.82675 0.99840 0.92669 1.86652 1.20945 1.73725 1.39029 1.19452 0.79063 0.75393 0.75186 1.93254 1.88654 1.42675 1.91032 1.93280 1.45195 1.95302 1.77767 1.93269 1.94313 1.75458 1.52032 0.89664 0.81631 0.90326 0.90773 0.83101 0.84083 0.83455 0.82360 0.80204 0.86113 0.84258 0.85755 0.85742 0.85485 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -0.65 -21.55 17.91 -20.23 -0.36 -21.91 16 2 C 0.48 14.13 6.53 36.00 0.24 14.36 16 3 O -0.60 -18.58 12.74 -28.04 -0.36 -18.94 16 4 C 0.06 1.38 2.34 -70.02 -0.16 1.21 16 5 N -0.66 -13.73 4.89 -110.46 -0.54 -14.27 16 6 C 0.09 1.76 4.71 -4.97 -0.02 1.74 16 7 C -0.07 -1.05 5.42 -104.29 -0.57 -1.62 16 8 C -0.08 -0.88 9.66 -39.63 -0.38 -1.26 16 9 C -0.13 -1.11 10.04 -39.48 -0.40 -1.51 16 10 C -0.10 -0.91 10.03 -39.63 -0.40 -1.31 16 11 C -0.12 -1.62 9.75 -39.25 -0.38 -2.01 16 12 C 0.26 4.62 9.76 -38.73 -0.38 4.24 16 13 O -0.48 -12.28 9.29 -67.38 -0.63 -12.91 16 14 O -0.79 -20.56 17.25 -57.73 -1.00 -21.55 16 15 C -0.04 -0.90 5.08 -104.47 -0.53 -1.43 16 16 C -0.06 -1.16 9.33 -39.60 -0.37 -1.53 16 17 C -0.14 -2.18 10.04 -39.56 -0.40 -2.58 16 18 C -0.10 -1.45 10.04 -39.61 -0.40 -1.84 16 19 C -0.20 -3.34 8.26 -39.43 -0.33 -3.67 16 20 C 0.11 2.16 6.45 -39.22 -0.25 1.91 16 21 O -0.28 -6.04 9.53 -19.42 -0.18 -6.22 16 22 C 0.60 10.41 3.42 101.05 0.35 10.76 16 23 F -0.17 -2.62 15.56 2.25 0.04 -2.58 16 24 F -0.13 -2.27 17.53 2.25 0.04 -2.23 16 25 F -0.17 -2.88 15.56 2.25 0.04 -2.84 16 26 H 0.09 2.04 7.51 -51.93 -0.39 1.65 16 27 H 0.36 8.38 5.95 -39.29 -0.23 8.15 16 28 H 0.08 1.78 5.65 -51.93 -0.29 1.49 16 29 H 0.07 1.21 7.92 -51.93 -0.41 0.80 16 30 H 0.15 1.34 8.04 -52.49 -0.42 0.92 16 31 H 0.14 0.76 8.06 -52.49 -0.42 0.34 16 32 H 0.15 0.90 8.06 -52.49 -0.42 0.48 16 33 H 0.16 2.30 7.77 -52.49 -0.41 1.89 16 34 H 0.36 9.44 7.68 45.56 0.35 9.79 16 35 H 0.31 7.55 8.90 45.56 0.41 7.96 16 36 H 0.14 2.53 6.83 -52.49 -0.36 2.17 16 37 H 0.12 1.51 8.06 -52.49 -0.42 1.08 16 38 H 0.12 1.41 8.06 -52.49 -0.42 0.99 16 39 H 0.13 1.94 5.10 -52.49 -0.27 1.67 16 LS Contribution 344.72 15.07 5.19 5.19 Total: -1.00 -37.56 344.72 -5.87 -43.42 By element: Atomic # 1 Polarization: 43.09 SS G_CDS: -3.72 Total: 39.37 kcal Atomic # 6 Polarization: 19.85 SS G_CDS: -4.38 Total: 15.46 kcal Atomic # 7 Polarization: -13.73 SS G_CDS: -0.54 Total: -14.27 kcal Atomic # 8 Polarization: -79.01 SS G_CDS: -2.53 Total: -81.53 kcal Atomic # 9 Polarization: -7.76 SS G_CDS: 0.11 Total: -7.65 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -37.56 -5.87 -43.42 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. REAL300018377468.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 -89.039 kcal (2) G-P(sol) polarization free energy of solvation -37.557 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -126.596 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.865 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.422 kcal (6) G-S(sol) free energy of system = (1) + (5) -132.461 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.60 seconds