Wall clock time and date at job start Fri Jan 17 2020 01:26:39 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 1.21919 * 1 3 3 O 1.21924 * 119.99666 * 2 1 4 4 C 1.50696 * 120.00359 * 180.02562 * 2 1 3 5 5 C 1.52996 * 109.47420 * 59.99747 * 4 2 1 6 6 C 1.53001 * 109.47056 * 65.00149 * 5 4 2 7 7 C 1.53006 * 109.47061 * 180.02562 * 6 5 4 8 8 C 1.52998 * 109.46709 * 179.97438 * 7 6 5 9 9 N 1.46905 * 109.46648 * 179.97438 * 8 7 6 10 10 H 1.00904 * 109.47047 * 60.00231 * 9 8 7 11 11 H 1.00897 * 109.47196 * 300.00019 * 9 8 7 12 12 C 1.46902 * 109.47071 * 179.97438 * 9 8 7 13 13 C 1.50696 * 109.47055 * 179.97438 * 12 9 8 14 14 C 1.38372 * 119.87624 * 90.00103 * 13 12 9 15 15 C 1.37974 * 120.12217 * 179.97438 * 14 13 12 16 16 C 1.39386 * 119.87591 * 0.02562 * 15 14 13 17 Xx 1.57007 * 120.11998 * 179.97438 * 16 15 14 18 17 O 1.41999 * 120.00120 * 0.02562 * 17 16 15 19 18 O 1.42000 * 119.99657 * 179.97438 * 17 16 15 20 19 C 1.39393 * 119.76082 * 0.25305 * 16 15 14 21 20 C 1.37971 * 119.86936 * 359.51307 * 20 16 15 22 21 C 1.53008 * 109.46986 * 299.99671 * 4 2 1 23 22 C 1.52998 * 109.47005 * 295.00380 * 22 4 2 24 23 F 1.39890 * 109.47431 * 59.99740 * 23 22 4 25 24 F 1.39907 * 109.46752 * 180.02562 * 23 22 4 26 25 F 1.39906 * 109.46720 * 299.99469 * 23 22 4 27 26 H 1.08995 * 109.47435 * 180.02562 * 4 2 1 28 27 H 1.09004 * 109.46912 * 304.99979 * 5 4 2 29 28 H 1.09000 * 109.47179 * 185.00730 * 5 4 2 30 29 H 1.08991 * 109.47123 * 60.00015 * 6 5 4 31 30 H 1.09004 * 109.47019 * 299.99874 * 6 5 4 32 31 H 1.09004 * 109.47229 * 59.99632 * 7 6 5 33 32 H 1.08995 * 109.46941 * 299.99902 * 7 6 5 34 33 H 1.09000 * 109.47136 * 60.00007 * 8 7 6 35 34 H 1.08995 * 109.47343 * 299.99660 * 8 7 6 36 35 H 1.09000 * 109.46885 * 60.00194 * 12 9 8 37 36 H 1.08999 * 109.46920 * 300.00556 * 12 9 8 38 37 H 1.07999 * 119.94101 * 0.02562 * 14 13 12 39 38 H 1.08002 * 120.06104 * 179.97438 * 15 14 13 40 39 H 0.96692 * 114.00189 * 180.02562 * 18 17 16 41 40 H 0.96708 * 113.99780 * 179.97438 * 19 17 16 42 41 H 1.07997 * 120.06280 * 179.74775 * 20 16 15 43 42 H 1.08011 * 119.93633 * 180.23315 * 21 20 16 44 43 H 1.09005 * 109.46658 * 55.00227 * 22 4 2 45 44 H 1.08999 * 109.47154 * 174.99970 * 22 4 2 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 1.8287 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 1.6032 -2.1068 -1.2501 6 6 2.0851 -1.3607 -2.4959 7 6 1.7149 -2.1623 -3.7455 8 6 2.1963 -1.4158 -4.9912 9 7 1.8414 -2.1857 -6.1910 10 1 0.8398 -2.2998 -6.2333 11 1 2.2819 -3.0926 -6.1512 12 6 2.3030 -1.4687 -7.3872 13 6 1.9396 -2.2588 -8.6179 14 6 0.7228 -2.0437 -9.2407 15 6 0.3850 -2.7638 -10.3680 16 6 1.2720 -3.7099 -10.8791 17 8 -0.3545 -4.3140 -12.8029 18 8 1.7990 -5.4958 -12.6801 19 6 2.4939 -3.9266 -10.2444 20 6 2.8233 -3.1973 -9.1205 21 6 1.6032 -2.1079 1.2484 22 6 2.0851 -1.3627 2.4947 23 9 1.4749 -0.1051 2.5513 24 9 1.7476 -2.0971 3.6367 25 9 3.4740 -1.2049 2.4358 26 1 3.0443 -1.1058 0.0000 27 1 0.5211 -2.2298 -1.2960 28 1 2.0786 -3.0868 -1.2068 29 1 3.1671 -1.2378 -2.4499 30 1 1.6096 -0.3808 -2.5392 31 1 0.6328 -2.2849 -3.7912 32 1 2.1901 -3.1423 -3.7025 33 1 3.2784 -1.2928 -4.9457 34 1 1.7208 -0.4359 -5.0341 35 1 3.3850 -1.3450 -7.3417 36 1 1.8269 -0.4891 -7.4300 37 1 0.0365 -1.3101 -8.8440 38 1 -0.5651 -2.5954 -10.8531 39 1 -0.4982 -4.8670 -13.5829 40 1 1.4783 -5.9517 -13.4704 41 1 3.1830 -4.6613 -10.6339 42 1 3.7715 -3.3618 -8.6300 43 1 0.5211 -2.2308 1.2942 44 1 2.0787 -3.0877 1.2044 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300018669111.mol2 45 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 01:26:39 Heat of formation + Delta-G solvation = -68.756246 kcal Electronic energy + Delta-G solvation = -30104.296714 eV Core-core repulsion = 24959.786884 eV Total energy + Delta-G solvation = -5144.509830 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.161 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -50.16678 -47.75090 -47.52007 -43.31429 -41.27239 -38.90188 -36.64188 -34.76816 -33.86573 -33.64497 -33.45716 -33.10341 -32.99597 -30.55863 -28.40035 -26.88653 -25.43756 -24.61864 -23.70941 -22.73019 -22.46670 -21.80966 -19.78993 -19.04121 -18.85385 -18.48316 -18.27777 -17.94107 -17.83859 -17.39651 -17.34561 -16.99852 -16.20251 -16.10828 -15.72097 -15.58398 -15.46013 -15.24658 -15.14728 -14.93113 -14.77128 -14.68712 -14.31961 -14.28863 -14.10380 -14.05486 -13.79839 -13.75603 -13.69678 -13.29067 -13.04166 -12.87877 -12.58053 -12.40322 -11.90865 -11.79687 -11.77121 -11.67961 -11.66310 -11.36715 -11.23154 -10.44553 -8.59001 -8.46405 -8.02811 -6.76260 -3.66617 -1.87204 -1.41457 -0.52462 0.85651 1.10995 1.39128 1.49423 1.91871 2.04428 2.09087 2.30046 2.32871 2.52572 2.56114 2.64503 2.67628 2.80557 2.97734 3.16329 3.32351 3.34908 3.49922 3.50841 3.57445 3.69705 3.84134 3.91391 3.95023 3.95902 3.96950 4.29238 4.35997 4.51583 4.75467 4.81676 4.95821 5.18115 5.26223 5.34314 5.54204 5.78950 5.83337 5.98589 6.17562 9.60784 9.95485 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.499 3.501 3 O -0.686 6.686 4 C -0.169 4.169 5 C -0.090 4.090 6 C -0.115 4.115 7 C -0.146 4.146 8 C -0.011 4.011 9 N -0.510 5.510 10 H 0.429 0.571 11 H 0.427 0.573 12 C 0.046 3.954 13 C -0.159 4.159 14 C -0.051 4.051 15 C -0.106 4.106 16 C 0.324 3.676 17 O -0.636 6.636 18 O -0.639 6.639 19 C -0.107 4.107 20 C -0.052 4.052 21 C -0.143 4.143 22 C 0.448 3.552 23 F -0.162 7.162 24 F -0.196 7.196 25 F -0.190 7.190 26 H 0.074 0.926 27 H 0.072 0.928 28 H 0.053 0.947 29 H 0.070 0.930 30 H 0.083 0.917 31 H 0.087 0.913 32 H 0.083 0.917 33 H 0.134 0.866 34 H 0.137 0.863 35 H 0.148 0.852 36 H 0.149 0.851 37 H 0.171 0.829 38 H 0.180 0.820 39 H 0.346 0.654 40 H 0.346 0.654 41 H 0.179 0.821 42 H 0.170 0.830 43 H 0.110 0.890 44 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.452 -10.602 -26.787 29.320 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 -0.606 6.606 2 C 0.333 3.667 3 O -0.602 6.602 4 C -0.191 4.191 5 C -0.128 4.128 6 C -0.153 4.153 7 C -0.184 4.184 8 C -0.132 4.132 9 N 0.000 5.000 10 H 0.261 0.739 11 H 0.259 0.741 12 C -0.076 4.076 13 C -0.160 4.160 14 C -0.069 4.069 15 C -0.124 4.124 16 C 0.310 3.690 17 O -0.465 6.465 18 O -0.468 6.468 19 C -0.124 4.124 20 C -0.071 4.071 21 C -0.182 4.182 22 C 0.394 3.606 23 F -0.144 7.144 24 F -0.177 7.177 25 F -0.171 7.171 26 H 0.092 0.908 27 H 0.091 0.909 28 H 0.072 0.928 29 H 0.089 0.911 30 H 0.101 0.899 31 H 0.106 0.894 32 H 0.102 0.898 33 H 0.152 0.848 34 H 0.155 0.845 35 H 0.166 0.834 36 H 0.167 0.833 37 H 0.189 0.811 38 H 0.197 0.803 39 H 0.183 0.817 40 H 0.183 0.817 41 H 0.197 0.803 42 H 0.187 0.813 43 H 0.128 0.872 44 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges 5.772 -9.155 -25.571 27.767 hybrid contribution -0.391 -1.781 -1.656 2.463 sum 5.381 -10.936 -27.227 29.830 Atomic orbital electron populations 1.90653 1.17538 1.90027 1.62402 1.17918 0.86311 0.85591 0.76842 1.90689 1.73948 1.33798 1.61726 1.22622 1.02665 1.01817 0.91959 1.21221 1.01880 0.96814 0.92858 1.21478 1.02110 1.00061 0.91638 1.22172 1.03313 1.00014 0.92873 1.24192 1.07434 0.98967 0.82657 1.44455 1.20690 1.19299 1.15508 0.73868 0.74088 1.22515 1.07108 0.97951 0.79989 1.19922 0.96464 1.00369 0.99198 1.21231 0.96041 0.97750 0.91921 1.21716 1.03123 0.92779 0.94751 1.29075 0.91287 0.83475 0.65149 1.93427 1.41148 1.62634 1.49332 1.93427 1.41192 1.62883 1.49285 1.21700 0.95612 1.01765 0.93357 1.21195 1.00105 0.92816 0.92934 1.22645 1.05199 0.98816 0.91513 1.20629 0.75202 0.79148 0.85591 1.93301 1.82521 1.42131 1.96398 1.93138 1.92261 1.77406 1.54934 1.93128 1.31499 1.95934 1.96575 0.90760 0.90887 0.92841 0.91087 0.89857 0.89403 0.89797 0.84751 0.84488 0.83447 0.83342 0.81140 0.80288 0.81714 0.81747 0.80335 0.81251 0.87205 0.88971 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.69 -14.53 17.50 -20.22 -0.35 -14.88 16 2 C 0.50 8.88 3.59 36.00 0.13 9.01 16 3 O -0.69 -15.33 17.85 -20.23 -0.36 -15.69 16 4 C -0.17 -1.63 2.18 -91.77 -0.20 -1.83 16 5 C -0.09 -0.20 4.64 -26.73 -0.12 -0.33 16 6 C -0.11 0.34 5.03 -26.73 -0.13 0.21 16 7 C -0.15 1.88 5.44 -26.73 -0.15 1.73 16 8 C -0.01 0.22 5.37 -3.82 -0.02 0.20 16 9 N -0.51 12.63 1.74 -115.06 -0.20 12.43 16 10 H 0.43 -11.18 8.66 -39.29 -0.34 -11.52 16 11 H 0.43 -11.40 8.66 -39.29 -0.34 -11.74 16 12 C 0.05 -1.09 5.49 -4.98 -0.03 -1.12 16 13 C -0.16 3.11 5.36 -104.53 -0.56 2.55 16 14 C -0.05 0.87 9.68 -39.63 -0.38 0.49 16 15 C -0.11 1.23 9.75 -39.25 -0.38 0.85 16 16 C 0.32 -2.64 9.80 -38.72 -0.38 -3.01 16 17 O -0.64 -0.85 17.25 -57.73 -1.00 -1.85 16 18 O -0.64 -0.80 17.25 -57.73 -1.00 -1.80 16 19 C -0.11 1.26 9.75 -39.25 -0.38 0.88 16 20 C -0.05 0.91 9.68 -39.63 -0.38 0.52 16 21 C -0.14 -1.20 4.80 -26.73 -0.13 -1.33 16 22 C 0.45 5.10 3.15 37.16 0.12 5.22 16 23 F -0.16 -2.65 14.94 2.25 0.03 -2.61 16 24 F -0.20 -1.96 17.32 2.25 0.04 -1.92 16 25 F -0.19 -2.10 16.71 2.25 0.04 -2.06 16 26 H 0.07 0.72 7.64 -51.93 -0.40 0.33 16 27 H 0.07 0.27 7.97 -51.93 -0.41 -0.15 16 28 H 0.05 -0.05 8.14 -51.93 -0.42 -0.48 16 29 H 0.07 -0.24 8.14 -51.93 -0.42 -0.66 16 30 H 0.08 0.11 7.38 -51.93 -0.38 -0.28 16 31 H 0.09 -1.12 8.14 -51.93 -0.42 -1.54 16 32 H 0.08 -1.22 8.14 -51.93 -0.42 -1.64 16 33 H 0.13 -2.69 8.14 -51.93 -0.42 -3.12 16 34 H 0.14 -2.56 8.14 -51.93 -0.42 -2.98 16 35 H 0.15 -3.63 8.08 -51.93 -0.42 -4.05 16 36 H 0.15 -3.58 8.08 -51.93 -0.42 -4.00 16 37 H 0.17 -3.38 8.06 -52.49 -0.42 -3.81 16 38 H 0.18 -1.83 7.77 -52.49 -0.41 -2.24 16 39 H 0.35 -0.25 8.90 45.56 0.41 0.15 16 40 H 0.35 -0.27 8.90 45.56 0.41 0.13 16 41 H 0.18 -1.88 7.77 -52.49 -0.41 -2.29 16 42 H 0.17 -3.47 8.06 -52.48 -0.42 -3.89 16 43 H 0.11 0.99 7.97 -51.93 -0.41 0.57 16 44 H 0.09 0.37 8.14 -51.93 -0.42 -0.05 16 LS Contribution 385.22 15.07 5.81 5.81 Total: 0.00 -54.84 385.22 -6.94 -61.78 By element: Atomic # 1 Polarization: -46.31 SS G_CDS: -6.94 Total: -53.24 kcal Atomic # 6 Polarization: 17.05 SS G_CDS: -3.01 Total: 14.04 kcal Atomic # 7 Polarization: 12.63 SS G_CDS: -0.20 Total: 12.43 kcal Atomic # 8 Polarization: -31.51 SS G_CDS: -2.71 Total: -34.22 kcal Atomic # 9 Polarization: -6.71 SS G_CDS: 0.11 Total: -6.60 kcal Total LS contribution 5.81 Total: 5.81 kcal Total: -54.84 -6.94 -61.78 kcal The number of atoms in the molecule is 44 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. REAL300018669111.mol2 45 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 -6.975 kcal (2) G-P(sol) polarization free energy of solvation -54.844 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -61.819 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.937 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.781 kcal (6) G-S(sol) free energy of system = (1) + (5) -68.756 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds