Wall clock time and date at job start Tue Jan 14 2020 10:59:27 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 1.52999 * 1 3 3 C 1.53007 * 109.46960 * 2 1 4 4 C 1.53001 * 109.47285 * 240.00544 * 2 1 3 5 5 C 1.53006 * 109.47390 * 59.99449 * 4 2 1 6 6 C 1.50700 * 109.47316 * 180.02562 * 5 4 2 7 7 O 1.21921 * 119.99647 * 0.02562 * 6 5 4 8 8 O 1.21912 * 119.99914 * 180.02562 * 6 5 4 9 9 N 1.46499 * 109.47561 * 120.00137 * 2 1 3 10 10 C 1.34775 * 119.99934 * 300.00123 * 9 2 1 11 11 O 1.21582 * 119.99786 * 0.02562 * 10 9 2 12 12 N 1.34769 * 119.99995 * 179.97438 * 10 9 2 13 13 C 1.39186 * 120.00048 * 185.67844 * 12 10 9 14 14 C 1.35159 * 120.00780 * 25.09454 * 13 12 10 15 15 C 1.40131 * 122.28249 * 180.02562 * 14 13 12 16 16 C 1.34671 * 122.50348 * 359.97438 * 15 14 13 17 17 C 1.47643 * 120.35127 * 0.02562 * 16 15 14 18 18 C 1.48119 * 117.50484 * 359.72655 * 17 16 15 19 19 N 1.32245 * 116.67309 * 179.68236 * 18 17 16 20 Xx 1.67117 * 100.50324 * 0.45181 * 19 18 17 21 20 N 1.32734 * 125.96775 * 179.97438 * 17 16 15 22 21 H 1.08995 * 109.46956 * 299.99503 * 1 2 3 23 22 H 1.08996 * 109.47488 * 60.00078 * 1 2 3 24 23 H 1.09003 * 109.46372 * 179.97438 * 1 2 3 25 24 H 1.08996 * 109.47516 * 180.02562 * 3 2 1 26 25 H 1.09004 * 109.47111 * 300.00471 * 3 2 1 27 26 H 1.08996 * 109.46728 * 59.99681 * 3 2 1 28 27 H 1.08999 * 109.47603 * 179.97438 * 4 2 1 29 28 H 1.08996 * 109.46861 * 299.99732 * 4 2 1 30 29 H 1.08999 * 109.46641 * 300.00459 * 5 4 2 31 30 H 1.08997 * 109.46582 * 59.99857 * 5 4 2 32 31 H 0.96996 * 119.99533 * 120.00543 * 9 2 1 33 32 H 0.97002 * 120.00215 * 5.68438 * 12 10 9 34 33 H 1.08001 * 118.86453 * 359.97305 * 14 13 12 35 34 H 1.07998 * 118.74507 * 179.97438 * 15 14 13 36 35 H 1.07991 * 119.82657 * 179.97438 * 16 15 14 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 2.0400 -0.7211 -1.2493 5 6 1.5300 0.0001 -2.4986 6 6 2.0318 -0.7105 -3.7291 7 8 2.7321 -1.7023 -3.6172 8 8 1.7375 -0.2938 -4.8363 9 7 2.0184 -0.6906 1.1961 10 6 1.6929 -0.2302 2.4202 11 8 0.9934 0.7580 2.5318 12 7 2.1418 -0.8658 3.5206 13 6 1.7109 -0.4631 4.7813 14 6 0.5243 0.1690 4.9202 15 6 0.0447 0.5953 6.1659 16 6 0.7307 0.4050 7.3092 17 6 2.0414 -0.2741 7.2885 18 6 2.5534 -0.7331 5.9766 19 7 3.7317 -1.3335 5.9763 20 7 2.8094 -0.5188 8.3431 21 1 -0.3633 0.5137 0.8900 22 1 -0.3634 0.5138 -0.8899 23 1 -0.3632 -1.0277 -0.0005 24 1 3.1299 1.4427 -0.0005 25 1 1.6765 1.9564 -0.8900 26 1 1.6766 1.9563 0.8899 27 1 3.1300 -0.7208 -1.2496 28 1 1.6767 -1.7488 -1.2493 29 1 0.4400 0.0001 -2.4985 30 1 1.8932 1.0278 -2.4984 31 1 2.5762 -1.4792 1.1070 32 1 2.7652 -1.6039 3.4340 33 1 -0.0746 0.3526 4.0405 34 1 -0.9114 1.0955 6.2109 35 1 0.3202 0.7518 8.2459 RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300013458581.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 10:59:27 Heat of formation + Delta-G solvation = 48.370959 kcal Electronic energy + Delta-G solvation = -22645.963600 eV Core-core repulsion = 18991.007469 eV Total energy + Delta-G solvation = -3654.956132 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 275.128 amu Computer time = 6.79 seconds Orbital eigenvalues (eV) -41.19317 -39.18237 -37.66810 -36.53068 -35.24631 -34.48194 -32.97183 -32.18381 -31.66934 -29.19547 -28.53523 -27.02271 -25.86971 -24.50936 -22.58449 -21.44651 -20.33895 -19.46057 -18.59807 -17.55003 -17.32495 -16.25333 -15.99761 -15.44666 -15.31237 -14.79017 -14.52489 -14.25442 -14.07512 -13.71789 -13.37278 -13.28075 -13.10770 -12.87028 -12.63158 -12.40068 -12.07791 -11.91588 -11.78346 -11.26399 -11.20267 -10.99198 -10.95441 -10.41268 -10.29739 -9.92588 -9.79967 -9.11756 -8.36333 -8.15533 -7.59986 -7.49212 -7.01496 -2.04600 -0.60777 1.25444 1.59193 2.11821 2.73112 3.15656 3.38161 3.82764 4.00474 4.18265 4.66267 4.74078 5.07424 5.15433 5.25563 5.40673 5.44887 5.50815 5.54082 5.76662 5.86018 5.92999 5.99008 5.99378 6.09972 6.15266 6.23472 6.32964 6.37601 6.48928 6.52661 6.55397 6.61275 6.69313 7.02165 7.07283 7.10896 7.65516 8.21100 10.60164 10.97244 Molecular weight = 275.13amu Principal moments of inertia in cm(-1) A = 0.041503 B = 0.003756 C = 0.003550 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 674.486268 B = 7452.866064 C = 7885.320058 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.183 3.817 3 C -0.163 4.163 4 C -0.093 4.093 5 C -0.180 4.180 6 C 0.489 3.511 7 O -0.700 6.700 8 O -0.706 6.706 9 N -0.720 5.720 10 C 0.706 3.294 11 O -0.557 6.557 12 N -0.668 5.668 13 C 0.245 3.755 14 C -0.162 4.162 15 C -0.002 4.002 16 C -0.130 4.130 17 C 0.195 3.805 18 C 0.143 3.857 19 N -0.381 5.381 20 N -0.290 5.290 21 H 0.073 0.927 22 H 0.071 0.929 23 H 0.052 0.948 24 H 0.051 0.949 25 H 0.071 0.929 26 H 0.073 0.927 27 H 0.066 0.934 28 H 0.067 0.933 29 H 0.063 0.937 30 H 0.063 0.937 31 H 0.400 0.600 32 H 0.413 0.587 33 H 0.174 0.826 34 H 0.153 0.847 35 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.389 3.819 24.973 26.322 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 -0.220 4.220 2 C 0.098 3.902 3 C -0.221 4.221 4 C -0.131 4.131 5 C -0.220 4.220 6 C 0.325 3.675 7 O -0.617 6.617 8 O -0.622 6.622 9 N -0.373 5.373 10 C 0.407 3.593 11 O -0.434 6.434 12 N -0.312 5.312 13 C 0.138 3.862 14 C -0.190 4.190 15 C -0.026 4.026 16 C -0.156 4.156 17 C -0.034 4.034 18 C -0.091 4.091 19 N -0.138 5.138 20 N -0.047 5.047 21 H 0.092 0.908 22 H 0.090 0.910 23 H 0.071 0.929 24 H 0.070 0.930 25 H 0.090 0.910 26 H 0.092 0.908 27 H 0.085 0.915 28 H 0.085 0.915 29 H 0.081 0.919 30 H 0.081 0.919 31 H 0.234 0.766 32 H 0.250 0.750 33 H 0.191 0.809 34 H 0.170 0.830 35 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -5.562 3.500 25.792 26.616 hybrid contribution 0.008 -0.309 -0.050 0.313 sum -5.554 3.191 25.742 26.527 Atomic orbital electron populations 1.22263 0.94187 1.02183 1.03391 1.20588 0.94419 0.92559 0.82602 1.22274 1.00897 0.95567 1.03402 1.21489 1.01138 0.99256 0.91252 1.22667 1.00891 1.00592 0.97827 1.18289 0.79702 0.83087 0.86417 1.90599 1.47692 1.33021 1.90375 1.90623 1.68258 1.73838 1.29516 1.45586 1.55163 1.32728 1.03779 1.15859 0.80757 0.82556 0.80125 1.90833 1.41526 1.26156 1.84859 1.42658 1.49425 1.36317 1.02830 1.17565 0.89541 0.98859 0.80199 1.21093 0.95122 1.02751 1.00018 1.20934 0.98866 0.91996 0.90793 1.21638 0.89639 1.03440 1.00849 1.26574 0.95318 0.88781 0.92734 1.24722 0.96163 0.99136 0.89099 1.87867 1.05141 0.99762 1.21027 1.87978 0.99725 1.21608 0.95431 0.90780 0.91024 0.92857 0.92975 0.91009 0.90769 0.91537 0.91468 0.91858 0.91890 0.76555 0.75023 0.80939 0.82980 0.81947 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 162. 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 -0.16 -2.35 8.05 37.16 0.30 -2.06 16 2 C 0.18 2.77 0.83 -131.82 -0.11 2.66 16 3 C -0.16 -2.48 8.05 37.16 0.30 -2.18 16 4 C -0.09 -1.82 3.67 -26.73 -0.10 -1.92 16 5 C -0.18 -4.28 5.07 -27.88 -0.14 -4.42 16 6 C 0.49 15.90 8.05 36.01 0.29 16.19 16 7 O -0.70 -24.41 16.88 -20.23 -0.34 -24.75 16 8 O -0.71 -25.62 18.00 -20.22 -0.36 -25.98 16 9 N -0.72 -8.87 5.11 -52.42 -0.27 -9.14 16 10 C 0.71 8.38 7.75 -86.93 -0.67 7.70 16 11 O -0.56 -7.49 9.70 5.29 0.05 -7.43 16 12 N -0.67 -6.53 5.36 -12.63 -0.07 -6.60 16 13 C 0.24 2.33 6.64 -81.29 -0.54 1.79 16 14 C -0.16 -1.26 8.58 -39.97 -0.34 -1.60 16 15 C 0.00 -0.01 9.83 -40.13 -0.39 -0.40 16 16 C -0.13 -0.69 10.27 -37.01 -0.38 -1.07 16 17 C 0.20 1.87 7.36 -79.58 -0.59 1.28 16 18 C 0.14 1.56 7.33 -79.31 -0.58 0.98 16 19 N -0.38 -5.11 18.95 35.14 0.67 -4.44 16 20 N -0.29 -3.44 19.05 34.97 0.67 -2.77 16 21 H 0.07 1.03 6.16 -51.93 -0.32 0.71 16 22 H 0.07 1.08 6.43 -51.93 -0.33 0.74 16 23 H 0.05 0.75 8.14 -51.93 -0.42 0.33 16 24 H 0.05 0.79 8.14 -51.93 -0.42 0.36 16 25 H 0.07 1.11 6.43 -51.93 -0.33 0.78 16 26 H 0.07 1.11 6.16 -51.93 -0.32 0.79 16 27 H 0.07 1.36 8.10 -51.93 -0.42 0.94 16 28 H 0.07 1.36 8.10 -51.93 -0.42 0.94 16 29 H 0.06 1.41 6.43 -51.93 -0.33 1.07 16 30 H 0.06 1.41 6.43 -51.93 -0.33 1.08 16 31 H 0.40 4.23 8.49 -40.82 -0.35 3.88 16 32 H 0.41 3.47 8.77 -40.82 -0.36 3.11 16 33 H 0.17 1.52 5.60 -52.49 -0.29 1.23 16 34 H 0.15 0.21 8.06 -52.49 -0.42 -0.21 16 35 H 0.16 0.41 8.06 -52.49 -0.42 -0.01 16 LS Contribution 294.04 15.07 4.43 4.43 Total: -1.00 -40.28 294.04 -3.69 -43.98 By element: Atomic # 1 Polarization: 21.25 SS G_CDS: -5.51 Total: 15.74 kcal Atomic # 6 Polarization: 19.92 SS G_CDS: -2.96 Total: 16.96 kcal Atomic # 7 Polarization: -23.94 SS G_CDS: 1.00 Total: -22.95 kcal Atomic # 8 Polarization: -57.51 SS G_CDS: -0.65 Total: -58.16 kcal Total LS contribution 4.43 Total: 4.43 kcal Total: -40.28 -3.69 -43.98 kcal The number of atoms in the molecule is 35 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. REAL300013458581.mol2 36 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 92.348 kcal (2) G-P(sol) polarization free energy of solvation -40.284 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 52.064 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.693 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.977 kcal (6) G-S(sol) free energy of system = (1) + (5) 48.371 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.79 seconds