Wall clock time and date at job start Mon Jan 13 2020 18:39:36 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 C 1.52997 * 1 3 3 C 1.53006 * 109.47127 * 2 1 4 4 C 1.52997 * 109.47127 * 180.02562 * 3 2 1 5 5 N 1.46500 * 109.47170 * 294.99688 * 4 3 2 6 6 C 1.34780 * 120.00186 * 155.00145 * 5 4 3 7 7 O 1.21276 * 119.99814 * 359.97438 * 6 5 4 8 8 C 1.50698 * 120.00018 * 180.02562 * 6 5 4 9 9 C 1.53000 * 109.47134 * 179.97438 * 8 6 5 10 10 C 1.50698 * 109.47134 * 180.02562 * 9 8 6 11 11 C 1.38062 * 120.14318 * 265.00066 * 10 9 8 12 12 C 1.38396 * 120.05905 * 179.97438 * 11 10 9 13 13 C 1.38364 * 120.38018 * 359.97438 * 12 11 10 14 14 C 1.37985 * 120.07261 * 359.97438 * 13 12 11 15 15 C 1.39093 * 120.14429 * 84.72451 * 10 9 8 16 Xx 1.57020 * 132.97208 * 0.59136 * 15 10 9 17 16 O 1.42003 * 126.47778 * 359.40369 * 16 15 10 18 17 O 1.42107 * 107.04162 * 179.59893 * 16 15 10 19 18 C 1.42652 * 108.78714 * 359.80771 * 18 16 15 20 19 C 1.50696 * 109.47268 * 174.99506 * 4 3 2 21 20 N 1.32111 * 126.53019 * 74.68491 * 20 4 3 22 21 N 1.28946 * 107.63778 * 179.87139 * 21 20 4 23 22 N 1.28778 * 108.89621 * 0.40070 * 22 21 20 24 23 N 1.28948 * 108.89058 * 359.74593 * 23 22 21 25 24 H 1.09001 * 109.46832 * 60.00321 * 1 2 3 26 25 H 1.09002 * 109.47153 * 180.02562 * 1 2 3 27 26 H 1.08996 * 109.46952 * 300.00302 * 1 2 3 28 27 H 1.09001 * 109.47502 * 240.00157 * 2 1 3 29 28 H 1.09001 * 109.47289 * 119.99953 * 2 1 3 30 29 H 1.09001 * 109.47002 * 299.99574 * 3 2 1 31 30 H 1.08993 * 109.46955 * 60.00011 * 3 2 1 32 31 H 1.09006 * 109.47500 * 54.99635 * 4 3 2 33 32 H 0.97000 * 119.99922 * 335.00409 * 5 4 3 34 33 H 1.08995 * 109.47129 * 300.00032 * 8 6 5 35 34 H 1.08999 * 109.46963 * 60.00010 * 8 6 5 36 35 H 1.09002 * 109.47171 * 299.99703 * 9 8 6 37 36 H 1.09000 * 109.46845 * 59.99718 * 9 8 6 38 37 H 1.07999 * 119.97416 * 359.97438 * 11 10 9 39 38 H 1.08002 * 119.81111 * 180.02562 * 12 11 10 40 39 H 1.07997 * 119.96400 * 180.02562 * 13 12 11 41 40 H 0.96706 * 114.00003 * 180.19746 * 17 16 15 42 41 H 1.09005 * 109.50849 * 240.01877 * 19 18 16 43 42 H 1.09002 * 109.47102 * 119.96460 * 19 18 16 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 6 3.5700 1.4426 -0.0006 5 7 4.0588 0.8587 1.2509 6 6 5.2809 0.2922 1.2981 7 8 5.9756 0.2653 0.3044 8 6 5.7835 -0.3089 2.5854 9 6 7.1858 -0.8809 2.3679 10 6 7.6881 -1.4825 3.6550 11 6 8.4825 -0.7385 4.5044 12 6 8.9425 -1.2926 5.6863 13 6 8.6107 -2.5923 6.0255 14 6 7.8165 -3.3451 5.1849 15 6 7.3488 -2.7878 3.9951 16 8 5.8212 -3.7651 2.0343 17 8 6.5100 -5.0405 4.1163 18 6 7.2960 -4.7547 5.2719 19 6 4.0723 2.8579 -0.1246 20 7 4.0705 3.7788 0.8227 21 7 4.5834 4.8521 0.3251 22 7 4.8974 4.6331 -0.9044 23 7 4.5930 3.4161 -1.2027 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5139 0.8899 27 1 1.8934 -0.5138 -0.8900 28 1 1.8933 -0.5138 0.8900 29 1 1.6767 1.9564 -0.8900 30 1 1.6767 1.9563 0.8899 31 1 3.9330 0.8532 -0.8427 32 1 3.5030 0.8798 2.0456 33 1 5.8203 0.4611 3.3559 34 1 5.1110 -1.1067 2.9008 35 1 7.1486 -1.6511 1.5975 36 1 7.8584 -0.0834 2.0522 37 1 8.7453 0.2767 4.2464 38 1 9.5633 -0.7069 6.3480 39 1 8.9729 -3.0179 6.9496 40 1 5.3417 -4.5599 1.7631 41 1 8.1337 -5.4502 5.3234 42 1 6.6803 -4.8599 6.1652 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) 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 REAL300019736545.mol2 43 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 18:39:36 Heat of formation + Delta-G solvation = 136.468446 kcal Electronic energy + Delta-G solvation = -28059.415041 eV Core-core repulsion = 23889.896075 eV Total energy + Delta-G solvation = -4169.518967 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 4.36 seconds Orbital eigenvalues (eV) -40.99726 -40.42181 -39.22188 -36.21701 -35.51387 -34.09289 -33.12569 -32.28260 -31.14470 -30.75333 -30.44690 -29.67755 -27.74386 -25.93640 -25.13482 -23.41097 -22.15720 -21.19208 -20.93522 -20.45224 -19.97486 -19.24642 -17.12650 -16.56177 -16.46351 -15.70262 -15.30757 -15.16461 -15.05423 -14.74667 -14.57340 -14.23438 -14.17286 -13.89052 -13.63325 -13.53761 -13.31322 -13.15638 -12.91861 -12.59596 -12.29851 -12.13642 -11.84504 -11.67347 -11.50355 -11.14240 -10.89964 -10.72782 -10.70935 -10.42025 -10.02722 -10.00098 -9.84468 -9.39581 -9.22392 -9.05082 -8.96009 -8.43664 -8.25796 -8.22339 -7.57366 -5.73978 -2.12058 0.22813 0.30938 2.67708 3.10790 3.49228 3.73622 3.77733 4.08766 4.23201 4.33115 4.44030 4.64280 4.67107 4.88623 4.99122 5.02473 5.12785 5.20830 5.23458 5.26165 5.31554 5.35231 5.37417 5.45087 5.53699 5.56848 5.74987 5.75481 5.77497 5.90569 5.92110 6.02431 6.04398 6.13988 6.22340 6.31362 6.32035 6.48048 6.64598 6.94286 7.16832 7.57732 8.02253 8.10354 8.16272 8.69774 8.73486 11.45812 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.013668 B = 0.003541 C = 0.003001 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2048.021138 B = 7905.999950 C = 9327.198864 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.123 4.123 3 C -0.116 4.116 4 C 0.262 3.738 5 N -0.708 5.708 6 C 0.516 3.484 7 O -0.536 6.536 8 C -0.133 4.133 9 C -0.069 4.069 10 C -0.074 4.074 11 C -0.083 4.083 12 C -0.096 4.096 13 C -0.106 4.106 14 C -0.079 4.079 15 C 0.261 3.739 16 O -0.534 6.534 17 O -0.472 6.472 18 C 0.094 3.906 19 C 0.047 3.953 20 N -0.383 5.383 21 N -0.202 5.202 22 N -0.199 5.199 23 N -0.379 5.379 24 H 0.053 0.947 25 H 0.050 0.950 26 H 0.053 0.947 27 H 0.062 0.938 28 H 0.061 0.939 29 H 0.075 0.925 30 H 0.070 0.930 31 H 0.093 0.907 32 H 0.397 0.603 33 H 0.095 0.905 34 H 0.096 0.904 35 H 0.101 0.899 36 H 0.095 0.905 37 H 0.165 0.835 38 H 0.153 0.847 39 H 0.160 0.840 40 H 0.354 0.646 41 H 0.066 0.934 42 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.543 -16.039 16.703 23.598 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 -0.207 4.207 2 C -0.160 4.160 3 C -0.155 4.155 4 C 0.154 3.846 5 N -0.359 5.359 6 C 0.301 3.699 7 O -0.412 6.412 8 C -0.174 4.174 9 C -0.107 4.107 10 C -0.074 4.074 11 C -0.101 4.101 12 C -0.114 4.114 13 C -0.124 4.124 14 C -0.080 4.080 15 C 0.246 3.754 16 O -0.367 6.367 17 O -0.413 6.413 18 C 0.012 3.988 19 C -0.236 4.236 20 N -0.248 5.248 21 N -0.194 5.194 22 N -0.191 5.191 23 N -0.244 5.244 24 H 0.072 0.928 25 H 0.069 0.931 26 H 0.072 0.928 27 H 0.080 0.920 28 H 0.080 0.920 29 H 0.094 0.906 30 H 0.088 0.912 31 H 0.110 0.890 32 H 0.230 0.770 33 H 0.113 0.887 34 H 0.115 0.885 35 H 0.119 0.881 36 H 0.114 0.886 37 H 0.182 0.818 38 H 0.170 0.830 39 H 0.177 0.823 40 H 0.190 0.810 41 H 0.084 0.916 42 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 5.618 -14.531 15.894 22.256 hybrid contribution -1.110 -1.469 0.065 1.842 sum 4.509 -16.001 15.959 23.044 Atomic orbital electron populations 1.21759 0.96050 1.01129 1.01800 1.21545 0.95513 0.96813 1.02160 1.21816 0.93675 0.96557 1.03422 1.18587 0.92133 0.87378 0.86510 1.45865 1.17612 1.58555 1.13820 1.20292 0.81568 0.78055 0.89944 1.90727 1.55694 1.58128 1.36700 1.21612 0.96772 1.01739 0.97243 1.20477 0.96211 1.02082 0.91917 1.20731 0.97241 0.89408 1.00031 1.21312 0.96053 1.00198 0.92549 1.21515 0.98537 0.94771 0.96556 1.21057 0.97527 0.93961 0.99833 1.23337 0.97132 0.97957 0.89533 1.30627 0.86950 0.80671 0.77102 1.93517 1.74274 1.32276 1.36638 1.94966 1.69944 1.42824 1.33539 1.20540 0.95989 0.88117 0.94172 1.25404 1.09277 0.98250 0.90659 1.74525 1.21709 0.98261 1.30296 1.77901 1.16786 1.19913 1.04769 1.77940 1.22137 1.09223 1.09794 1.74628 1.18303 1.03429 1.28046 0.92797 0.93053 0.92830 0.91969 0.92008 0.90612 0.91161 0.88952 0.76952 0.88710 0.88517 0.88084 0.88631 0.81768 0.82978 0.82264 0.80969 0.91614 0.91629 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 52. 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 -0.15 -1.79 9.91 37.16 0.37 -1.42 16 2 C -0.12 -1.72 5.82 -26.73 -0.16 -1.87 16 3 C -0.12 -2.04 4.74 -26.73 -0.13 -2.17 16 4 C 0.26 5.67 2.51 -69.09 -0.17 5.49 16 5 N -0.71 -13.04 4.52 -54.93 -0.25 -13.29 16 6 C 0.52 9.75 7.79 -10.98 -0.09 9.66 16 7 O -0.54 -12.58 15.64 5.56 0.09 -12.50 16 8 C -0.13 -1.81 5.68 -27.88 -0.16 -1.97 16 9 C -0.07 -0.90 4.62 -27.88 -0.13 -1.03 16 10 C -0.07 -0.73 5.16 -104.37 -0.54 -1.27 16 11 C -0.08 -0.55 9.69 -39.59 -0.38 -0.93 16 12 C -0.10 -0.43 10.04 -39.48 -0.40 -0.83 16 13 C -0.11 -0.54 10.04 -39.63 -0.40 -0.93 16 14 C -0.08 -0.69 6.31 -104.35 -0.66 -1.35 16 15 C 0.26 2.99 9.97 -38.81 -0.39 2.60 16 16 O -0.53 -8.86 17.74 -56.57 -1.00 -9.86 16 17 O -0.47 -7.61 15.05 -56.57 -0.85 -8.46 16 18 C 0.09 0.99 7.74 35.92 0.28 1.27 16 19 C 0.05 1.32 7.16 -156.72 -1.12 0.20 16 20 N -0.38 -11.35 12.43 32.43 0.40 -10.95 16 21 N -0.20 -6.49 13.47 60.35 0.81 -5.67 16 22 N -0.20 -6.52 13.47 60.35 0.81 -5.71 16 23 N -0.38 -11.94 12.43 32.43 0.40 -11.54 16 24 H 0.05 0.64 8.14 -51.93 -0.42 0.22 16 25 H 0.05 0.54 8.14 -51.93 -0.42 0.12 16 26 H 0.05 0.61 8.14 -51.93 -0.42 0.19 16 27 H 0.06 0.89 8.14 -51.93 -0.42 0.47 16 28 H 0.06 0.82 7.75 -51.93 -0.40 0.41 16 29 H 0.08 1.42 8.14 -51.93 -0.42 1.00 16 30 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 31 H 0.09 2.14 7.58 -51.93 -0.39 1.75 16 32 H 0.40 6.06 8.60 -40.82 -0.35 5.71 16 33 H 0.09 1.09 8.14 -51.93 -0.42 0.67 16 34 H 0.10 1.22 8.14 -51.93 -0.42 0.80 16 35 H 0.10 1.56 7.29 -51.93 -0.38 1.18 16 36 H 0.10 1.24 8.01 -51.93 -0.42 0.82 16 37 H 0.16 0.82 8.06 -52.49 -0.42 0.40 16 38 H 0.15 0.22 8.06 -52.49 -0.42 -0.20 16 39 H 0.16 0.31 8.06 -52.49 -0.42 -0.11 16 40 H 0.35 4.84 9.30 45.56 0.42 5.26 16 41 H 0.07 0.59 8.14 -51.93 -0.42 0.16 16 42 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 LS Contribution 366.05 15.07 5.52 5.52 Total: -1.00 -42.03 366.05 -5.15 -47.18 By element: Atomic # 1 Polarization: 26.82 SS G_CDS: -7.02 Total: 19.81 kcal Atomic # 6 Polarization: 9.53 SS G_CDS: -4.06 Total: 5.47 kcal Atomic # 7 Polarization: -49.34 SS G_CDS: 2.18 Total: -47.16 kcal Atomic # 8 Polarization: -29.05 SS G_CDS: -1.77 Total: -30.82 kcal Total LS contribution 5.52 Total: 5.52 kcal Total: -42.03 -5.15 -47.18 kcal The number of atoms in the molecule is 42 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. REAL300019736545.mol2 43 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 183.652 kcal (2) G-P(sol) polarization free energy of solvation -42.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 141.617 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.148 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.183 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.468 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.36 seconds