Wall clock time and date at job start Mon Jan 13 2020 19:28:46 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 1.21570 * 1 3 3 N 1.34774 * 120.00177 * 2 1 4 4 C 1.46499 * 120.00037 * 359.97438 * 3 2 1 5 5 C 1.50706 * 109.46676 * 84.99856 * 4 3 2 6 6 N 1.32509 * 126.60445 * 224.99851 * 5 4 3 7 7 N 1.28934 * 107.59386 * 179.97438 * 6 5 4 8 8 N 1.28757 * 109.00652 * 0.02562 * 7 6 5 9 9 N 1.28927 * 109.01282 * 359.97438 * 8 7 6 10 10 C 1.50696 * 109.47553 * 205.00052 * 4 3 2 11 11 C 1.38234 * 119.99962 * 319.72878 * 10 4 3 12 12 C 1.38237 * 120.00004 * 179.76500 * 11 10 4 13 13 C 1.38231 * 119.99846 * 0.50754 * 12 11 10 14 14 C 1.38238 * 119.99864 * 359.74916 * 13 12 11 15 15 C 1.38231 * 120.00027 * 140.00133 * 10 4 3 16 16 C 1.47726 * 119.99949 * 180.02562 * 2 1 3 17 17 C 1.39283 * 120.10630 * 179.72496 * 16 2 1 18 18 C 1.39143 * 119.75293 * 179.72068 * 17 16 2 19 Xx 1.57003 * 120.01033 * 180.27260 * 18 17 16 20 19 O 1.42005 * 119.99857 * 180.29678 * 19 18 17 21 20 O 1.41999 * 120.00132 * 0.30232 * 19 18 17 22 21 C 1.39612 * 119.97427 * 0.57103 * 18 17 16 23 22 C 1.37892 * 120.21659 * 359.70272 * 22 18 17 24 23 C 1.38484 * 120.24428 * 0.02562 * 23 22 18 25 24 F 1.35098 * 119.98786 * 180.02562 * 24 23 22 26 25 H 0.96995 * 120.00200 * 180.02562 * 3 2 1 27 26 H 1.08996 * 109.47220 * 325.00702 * 4 3 2 28 27 H 1.08005 * 119.99950 * 359.97438 * 11 10 4 29 28 H 1.08003 * 119.99918 * 180.22939 * 12 11 10 30 29 H 1.08003 * 119.99817 * 179.72453 * 13 12 11 31 30 H 1.08006 * 119.99325 * 179.97438 * 14 13 12 32 31 H 1.08003 * 120.00203 * 0.02562 * 15 10 4 33 32 H 1.08006 * 120.12300 * 359.97438 * 17 16 2 34 33 H 0.96693 * 114.00138 * 180.02562 * 20 19 18 35 34 H 0.96709 * 113.99885 * 179.97438 * 21 19 18 36 35 H 1.08005 * 119.89148 * 179.68082 * 22 18 17 37 36 H 1.07996 * 119.87729 * 179.97438 * 23 22 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 1.2157 0.0000 0.0000 3 7 1.8896 1.1672 0.0000 4 6 1.1572 2.4359 -0.0006 5 6 0.7982 2.8093 1.4147 6 7 -0.3744 3.2554 1.8410 7 7 -0.2762 3.4580 3.1105 8 7 0.9155 3.1551 3.4926 9 7 1.5944 2.7544 2.4725 10 6 2.0213 3.5147 -0.6009 11 6 3.3703 3.5653 -0.3032 12 6 4.1640 4.5519 -0.8577 13 6 3.6067 5.4942 -1.7017 14 6 2.2566 5.4467 -1.9952 15 6 1.4640 4.4569 -1.4449 16 6 1.9543 -1.2794 -0.0006 17 6 3.3471 -1.2820 -0.0064 18 6 4.0354 -2.4912 -0.0010 19 8 6.3076 -3.7355 -0.0018 20 8 6.3232 -1.2760 0.0000 21 6 3.3294 -3.6957 -0.0019 22 6 1.9505 -3.6918 -0.0019 23 6 1.2563 -2.4935 -0.0016 24 9 -0.0946 -2.4957 -0.0011 25 1 2.8596 1.1672 -0.0004 26 1 0.2467 2.3295 -0.5902 27 1 3.8048 2.8319 0.3601 28 1 5.2186 4.5892 -0.6280 29 1 4.2259 6.2677 -2.1314 30 1 1.8212 6.1833 -2.6543 31 1 0.4091 4.4203 -1.6737 32 1 3.8909 -0.3488 -0.0109 33 1 7.2699 -3.6405 -0.0014 34 1 7.2843 -1.3832 0.0003 35 1 3.8650 -4.6335 -0.0029 36 1 1.4099 -4.6267 -0.0030 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019835491.mol2 37 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 19:28:46 Heat of formation + Delta-G solvation = 154.776052 kcal Electronic energy + Delta-G solvation = -29183.087623 eV Core-core repulsion = 24626.842994 eV Total energy + Delta-G solvation = -4556.244629 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 0.23 seconds Orbital eigenvalues (eV) -49.46210 -41.13897 -40.48368 -39.26015 -38.48952 -35.19949 -32.91870 -32.24865 -31.66119 -31.12632 -30.80354 -30.64923 -30.52685 -29.40347 -26.16945 -24.56904 -23.10476 -22.50964 -21.51587 -20.80239 -20.46187 -19.46406 -18.71389 -17.62725 -17.28541 -16.43495 -16.32310 -15.62542 -15.30690 -15.22992 -15.13770 -14.87017 -14.49486 -14.37296 -14.17130 -14.13874 -13.87797 -13.77332 -13.40922 -13.17265 -13.12571 -12.58215 -12.40413 -12.25867 -11.86214 -11.01576 -10.83450 -10.40662 -10.29571 -10.26458 -10.23656 -10.04120 -9.73998 -9.35596 -9.11136 -8.88814 -8.70316 -8.48974 -8.37985 -8.34051 -7.68375 -5.46232 -2.30908 -0.25636 -0.00032 1.50855 1.61843 2.11306 2.81131 3.11327 3.25949 3.51623 3.68770 3.87951 3.95156 4.19345 4.32761 4.55244 4.58599 4.77684 4.97532 5.00335 5.07095 5.07969 5.18043 5.26552 5.33761 5.55022 5.56865 5.64439 5.72320 5.86553 6.13933 6.22099 6.38620 6.63187 6.68493 6.82412 7.17223 7.28788 7.29082 7.47426 7.54841 7.98142 7.98340 8.11426 8.57004 11.33730 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.010026 B = 0.004620 C = 0.003780 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2791.942711 B = 6058.624069 C = 7405.385315 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.497 6.497 2 C 0.562 3.438 3 N -0.696 5.696 4 C 0.304 3.696 5 C 0.042 3.958 6 N -0.370 5.370 7 N -0.194 5.194 8 N -0.196 5.196 9 N -0.374 5.374 10 C -0.075 4.075 11 C -0.099 4.099 12 C -0.120 4.120 13 C -0.124 4.124 14 C -0.122 4.122 15 C -0.100 4.100 16 C -0.121 4.121 17 C -0.051 4.051 18 C 0.295 3.705 19 O -0.669 6.669 20 O -0.642 6.642 21 C -0.058 4.058 22 C -0.121 4.121 23 C 0.175 3.825 24 F -0.087 7.087 25 H 0.399 0.601 26 H 0.108 0.892 27 H 0.123 0.877 28 H 0.121 0.879 29 H 0.118 0.882 30 H 0.121 0.879 31 H 0.126 0.874 32 H 0.181 0.819 33 H 0.334 0.666 34 H 0.338 0.662 35 H 0.184 0.816 36 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.897 -10.127 -12.958 17.833 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 -0.371 6.371 2 C 0.346 3.654 3 N -0.348 5.348 4 C 0.197 3.803 5 C -0.241 4.241 6 N -0.235 5.235 7 N -0.186 5.186 8 N -0.187 5.187 9 N -0.239 5.239 10 C -0.077 4.077 11 C -0.118 4.118 12 C -0.138 4.138 13 C -0.142 4.142 14 C -0.140 4.140 15 C -0.119 4.119 16 C -0.126 4.126 17 C -0.069 4.069 18 C 0.283 3.717 19 O -0.498 6.498 20 O -0.471 6.471 21 C -0.076 4.076 22 C -0.140 4.140 23 C 0.154 3.846 24 F -0.065 7.065 25 H 0.236 0.764 26 H 0.126 0.874 27 H 0.141 0.859 28 H 0.139 0.861 29 H 0.136 0.864 30 H 0.139 0.861 31 H 0.144 0.856 32 H 0.198 0.802 33 H 0.169 0.831 34 H 0.173 0.827 35 H 0.201 0.799 36 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 4.186 -9.803 -11.892 15.970 hybrid contribution 2.838 -0.122 -0.529 2.889 sum 7.024 -9.926 -12.422 17.382 Atomic orbital electron populations 1.90941 1.11935 1.86226 1.48039 1.17415 0.87158 0.82565 0.78282 1.45845 1.10277 1.05123 1.73569 1.17398 0.93357 0.79118 0.90473 1.25280 0.91309 1.11386 0.96085 1.74777 1.23050 1.19883 1.05818 1.77943 1.14908 1.21665 1.04068 1.77914 1.00383 1.17676 1.22735 1.74684 1.30561 1.21968 0.96699 1.19791 0.94035 0.97164 0.96705 1.20955 0.93316 0.99048 0.98446 1.21083 0.99762 0.95270 0.97714 1.21108 0.95291 0.98896 0.98893 1.21059 0.93979 0.98450 1.00490 1.20992 1.00027 0.94495 0.96394 1.20205 0.89064 0.95426 1.07906 1.21531 0.89831 1.00041 0.95543 1.28380 0.43529 0.92395 1.07385 1.93489 1.22968 1.33314 1.99985 1.93504 1.23354 1.30225 1.99986 1.21469 0.90499 0.99454 0.96134 1.21107 0.89736 0.98860 1.04282 1.17972 0.78969 0.92340 0.95286 1.91723 1.25945 1.96991 1.91816 0.76408 0.87392 0.85943 0.86105 0.86353 0.86085 0.85639 0.80154 0.83066 0.82662 0.79862 0.79808 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.50 -10.46 14.99 5.30 0.08 -10.38 16 2 C 0.56 9.65 7.73 -12.38 -0.10 9.55 16 3 N -0.70 -11.97 4.96 -57.05 -0.28 -12.25 16 4 C 0.30 6.21 2.71 -70.23 -0.19 6.02 16 5 C 0.04 1.11 7.16 -155.99 -1.12 0.00 16 6 N -0.37 -11.13 12.45 32.58 0.41 -10.73 16 7 N -0.19 -6.17 13.46 60.35 0.81 -5.36 16 8 N -0.20 -6.13 13.46 60.35 0.81 -5.32 16 9 N -0.37 -10.73 12.45 32.58 0.41 -10.32 16 10 C -0.08 -1.35 4.94 -104.63 -0.52 -1.87 16 11 C -0.10 -1.64 9.04 -39.58 -0.36 -1.99 16 12 C -0.12 -1.71 10.05 -39.58 -0.40 -2.11 16 13 C -0.12 -1.63 10.05 -39.58 -0.40 -2.03 16 14 C -0.12 -1.68 10.05 -39.58 -0.40 -2.07 16 15 C -0.10 -1.62 9.67 -39.59 -0.38 -2.00 16 16 C -0.12 -1.51 5.87 -104.95 -0.62 -2.13 16 17 C -0.05 -0.56 9.24 -38.86 -0.36 -0.92 16 18 C 0.30 3.20 9.79 -38.73 -0.38 2.82 16 19 O -0.67 -10.34 17.23 -57.73 -0.99 -11.34 16 20 O -0.64 -10.40 17.23 -57.73 -0.99 -11.39 16 21 C -0.06 -0.42 9.74 -39.20 -0.38 -0.80 16 22 C -0.12 -0.76 10.00 -39.62 -0.40 -1.16 16 23 C 0.18 1.84 7.29 -38.81 -0.28 1.56 16 24 F -0.09 -1.14 15.54 2.25 0.03 -1.10 16 25 H 0.40 5.80 4.91 -40.82 -0.20 5.60 16 26 H 0.11 2.24 7.44 -51.93 -0.39 1.86 16 27 H 0.12 1.99 6.94 -52.48 -0.36 1.62 16 28 H 0.12 1.43 8.06 -52.48 -0.42 1.01 16 29 H 0.12 1.22 8.06 -52.48 -0.42 0.80 16 30 H 0.12 1.33 8.06 -52.48 -0.42 0.91 16 31 H 0.13 1.90 8.04 -52.48 -0.42 1.47 16 32 H 0.18 1.98 6.10 -52.48 -0.32 1.66 16 33 H 0.33 4.25 8.90 45.56 0.41 4.65 16 34 H 0.34 4.42 8.90 45.56 0.41 4.83 16 35 H 0.18 1.05 7.76 -52.48 -0.41 0.64 16 36 H 0.18 0.47 8.06 -52.49 -0.42 0.05 16 LS Contribution 336.32 15.07 5.07 5.07 Total: -1.00 -41.26 336.32 -3.90 -45.16 By element: Atomic # 1 Polarization: 28.09 SS G_CDS: -2.98 Total: 25.11 kcal Atomic # 6 Polarization: 9.13 SS G_CDS: -6.27 Total: 2.86 kcal Atomic # 7 Polarization: -46.14 SS G_CDS: 2.15 Total: -43.98 kcal Atomic # 8 Polarization: -31.20 SS G_CDS: -1.91 Total: -33.11 kcal Atomic # 9 Polarization: -1.14 SS G_CDS: 0.03 Total: -1.10 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -41.26 -3.90 -45.16 kcal The number of atoms in the molecule is 36 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. REAL300019835491.mol2 37 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 199.939 kcal (2) G-P(sol) polarization free energy of solvation -41.259 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 158.680 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.904 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.163 kcal (6) G-S(sol) free energy of system = (1) + (5) 154.776 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.23 seconds