Wall clock time and date at job start Tue Jan 14 2020 10:58:37 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 1.21917 * 1 3 3 O 1.21924 * 120.00101 * 2 1 4 4 C 1.50705 * 119.99993 * 179.97438 * 2 1 3 5 5 C 1.50699 * 109.46992 * 359.97438 * 4 2 1 6 6 C 1.38259 * 119.96647 * 270.02191 * 5 4 2 7 7 C 1.38307 * 120.14055 * 180.02562 * 6 5 4 8 8 C 1.38092 * 120.07148 * 359.69571 * 7 6 5 9 9 C 1.38890 * 119.92891 * 0.53801 * 8 7 6 10 10 N 1.39927 * 120.07248 * 179.76377 * 9 8 7 11 11 C 1.34770 * 120.00210 * 324.65745 * 10 9 8 12 12 O 1.21591 * 120.00010 * 4.63697 * 11 10 9 13 13 N 1.34780 * 120.00280 * 184.63521 * 11 10 9 14 14 C 1.39172 * 119.99761 * 184.53949 * 13 11 10 15 15 C 1.35167 * 120.00866 * 324.99664 * 14 13 11 16 16 C 1.40124 * 122.27358 * 179.97438 * 15 14 13 17 17 C 1.34673 * 122.50932 * 0.02958 * 16 15 14 18 18 C 1.47635 * 120.34968 * 359.97438 * 17 16 15 19 19 C 1.48118 * 117.50589 * 0.02562 * 18 17 16 20 20 N 1.32247 * 116.67305 * 179.97438 * 19 18 17 21 Xx 1.67119 * 100.50308 * 359.97438 * 20 19 18 22 21 N 1.32739 * 125.96420 * 179.97438 * 18 17 16 23 22 C 1.38136 * 119.96362 * 89.99905 * 5 4 2 24 23 H 1.09002 * 109.47189 * 240.00537 * 4 2 1 25 24 H 1.09001 * 109.47229 * 119.99910 * 4 2 1 26 25 H 1.07998 * 119.92917 * 0.02562 * 6 5 4 27 26 H 1.07997 * 119.96449 * 180.02562 * 7 6 5 28 27 H 1.08000 * 120.03755 * 180.27769 * 8 7 6 29 28 H 0.97002 * 119.99963 * 144.65041 * 10 9 8 30 29 H 0.96995 * 119.99492 * 4.54652 * 13 11 10 31 30 H 1.07996 * 118.86702 * 0.02634 * 15 14 13 32 31 H 1.08004 * 118.74449 * 180.02562 * 16 15 14 33 32 H 1.07999 * 119.82452 * 179.97438 * 17 16 15 34 33 H 1.08005 * 120.03716 * 0.02562 * 23 5 4 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9934 -2.4505 0.0017 6 6 0.5447 -2.9743 1.2000 7 6 -0.3537 -4.0259 1.2053 8 6 -0.8102 -4.5519 0.0129 9 6 -0.3577 -4.0312 -1.1926 10 7 -0.8146 -4.5652 -2.4026 11 6 -1.0617 -5.8860 -2.5057 12 8 -0.9690 -6.6001 -1.5260 13 7 -1.4116 -6.4154 -3.6948 14 6 -1.7584 -7.7603 -3.7827 15 6 -1.1357 -8.6714 -3.0022 16 6 -1.4476 -10.0366 -3.0513 17 6 -2.3868 -10.5353 -3.8777 18 6 -3.1373 -9.6401 -4.7805 19 6 -2.8141 -8.1953 -4.7353 20 7 -3.4958 -7.4087 -5.5510 21 7 -4.0817 -10.0098 -5.6368 22 6 0.5446 -2.9757 -1.1945 23 1 2.5993 -1.3625 0.8907 24 1 2.5993 -1.3633 -0.8894 25 1 0.8965 -2.5615 2.1339 26 1 -0.7026 -4.4326 2.1429 27 1 -1.5152 -5.3701 0.0176 28 1 -0.9535 -3.9846 -3.1672 29 1 -1.4215 -5.8590 -4.4892 30 1 -0.3720 -8.3355 -2.3165 31 1 -0.9144 -10.7149 -2.4015 32 1 -2.5919 -11.5956 -3.8801 33 1 0.8954 -2.5662 -2.1302 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458579.mol2 34 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 10:58:37 Heat of formation + Delta-G solvation = 88.106503 kcal Electronic energy + Delta-G solvation = -23617.707828 eV Core-core repulsion = 19762.645434 eV Total energy + Delta-G solvation = -3855.062393 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 295.097 amu Computer time = 3.63 seconds Orbital eigenvalues (eV) -41.34833 -39.45932 -38.45050 -36.89260 -35.61381 -34.97811 -34.45445 -32.33353 -32.15030 -31.46477 -29.73298 -28.54489 -26.52661 -25.91527 -23.43324 -21.98849 -21.51942 -21.23335 -20.24204 -18.79065 -18.08413 -17.47669 -16.48720 -16.27103 -16.00269 -15.82809 -15.42851 -14.92736 -14.50489 -14.30628 -14.05155 -13.96199 -13.56926 -13.38899 -13.13899 -13.02827 -12.76481 -12.46645 -12.23856 -11.93376 -11.72977 -11.31440 -11.19234 -10.86469 -10.51895 -10.45234 -10.31082 -9.84255 -8.46148 -8.34344 -8.31821 -7.83284 -7.56787 -7.50841 -6.95433 -2.09819 -0.68581 1.19015 1.49090 1.69771 1.98854 2.07814 2.67372 3.01151 3.30797 3.69680 3.94656 4.11833 4.36064 4.55815 4.65813 5.08929 5.30344 5.35657 5.43854 5.49321 5.51185 5.68495 5.72882 5.77621 5.85306 5.95335 5.98072 5.99332 6.27135 6.40285 6.49678 6.60168 6.64950 6.71700 6.82867 6.89804 7.02303 7.38537 7.46825 7.54717 8.04817 10.55212 10.94201 Molecular weight = 295.10amu Principal moments of inertia in cm(-1) A = 0.034137 B = 0.003156 C = 0.002997 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 820.033891 B = 8869.955618 C = 9341.071232 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.687 6.687 2 C 0.497 3.503 3 O -0.702 6.702 4 C -0.159 4.159 5 C -0.003 4.003 6 C -0.123 4.123 7 C -0.104 4.104 8 C -0.135 4.135 9 C 0.144 3.856 10 N -0.668 5.668 11 C 0.706 3.294 12 O -0.546 6.546 13 N -0.667 5.667 14 C 0.225 3.775 15 C -0.124 4.124 16 C -0.022 4.022 17 C -0.108 4.108 18 C 0.186 3.814 19 C 0.150 3.850 20 N -0.365 5.365 21 N -0.303 5.303 22 C -0.133 4.133 23 H 0.072 0.928 24 H 0.069 0.931 25 H 0.117 0.883 26 H 0.119 0.881 27 H 0.133 0.867 28 H 0.409 0.591 29 H 0.415 0.585 30 H 0.169 0.831 31 H 0.154 0.846 32 H 0.165 0.835 33 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.842 -26.087 -6.297 26.899 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 -0.602 6.602 2 C 0.332 3.668 3 O -0.619 6.619 4 C -0.199 4.199 5 C -0.004 4.004 6 C -0.141 4.141 7 C -0.122 4.122 8 C -0.155 4.155 9 C 0.052 3.948 10 N -0.314 5.314 11 C 0.407 3.593 12 O -0.421 6.421 13 N -0.314 5.314 14 C 0.120 3.880 15 C -0.151 4.151 16 C -0.045 4.045 17 C -0.133 4.133 18 C -0.045 4.045 19 C -0.085 4.085 20 N -0.121 5.121 21 N -0.059 5.059 22 C -0.153 4.153 23 H 0.090 0.910 24 H 0.088 0.912 25 H 0.135 0.865 26 H 0.137 0.863 27 H 0.150 0.850 28 H 0.245 0.755 29 H 0.251 0.749 30 H 0.186 0.814 31 H 0.172 0.828 32 H 0.182 0.818 33 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges -3.888 -25.776 -7.393 27.096 hybrid contribution 0.509 0.262 -0.335 0.663 sum -3.379 -25.514 -7.728 26.872 Atomic orbital electron populations 1.90644 1.17635 1.90386 1.61533 1.18082 0.86419 0.85677 0.76653 1.90641 1.74133 1.34019 1.63114 1.21955 0.98136 0.97889 1.01914 1.19542 0.95624 0.93171 0.92035 1.20998 0.98765 0.96555 0.97812 1.20891 0.97481 0.96552 0.97294 1.20978 1.01831 1.01960 0.90742 1.17318 0.97108 0.96667 0.83754 1.42423 1.68343 1.05993 1.14624 1.15746 0.78403 0.82568 0.82553 1.90939 1.56561 1.59257 1.35328 1.42416 1.69108 1.08976 1.10855 1.17363 0.89570 0.83467 0.97580 1.21031 1.01442 0.91671 1.00997 1.20936 0.93896 0.95194 0.94518 1.21766 1.00082 0.96705 0.94753 1.26369 0.92906 0.91858 0.93384 1.25079 0.95311 0.90024 0.98070 1.87872 1.15809 1.07038 1.01399 1.87989 1.09514 0.91635 1.16761 1.20616 0.98212 0.97849 0.98656 0.90975 0.91203 0.86496 0.86257 0.84971 0.75503 0.74851 0.81424 0.82830 0.81765 0.86408 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 68. 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 -24.11 16.93 -20.22 -0.34 -24.46 16 2 C 0.50 16.18 8.05 36.01 0.29 16.47 16 3 O -0.70 -25.33 18.00 -20.23 -0.36 -25.70 16 4 C -0.16 -3.94 5.91 -29.03 -0.17 -4.11 16 5 C 0.00 -0.06 4.37 -104.65 -0.46 -0.52 16 6 C -0.12 -2.45 9.70 -39.55 -0.38 -2.83 16 7 C -0.10 -1.79 10.04 -39.61 -0.40 -2.19 16 8 C -0.14 -2.30 8.69 -39.39 -0.34 -2.64 16 9 C 0.14 2.43 6.29 -83.69 -0.53 1.90 16 10 N -0.67 -8.44 5.34 -14.22 -0.08 -8.51 16 11 C 0.71 8.36 8.22 -86.92 -0.71 7.64 16 12 O -0.55 -7.55 11.18 5.29 0.06 -7.49 16 13 N -0.67 -6.02 5.34 -12.63 -0.07 -6.09 16 14 C 0.23 1.98 6.51 -81.30 -0.53 1.45 16 15 C -0.12 -0.87 8.55 -39.97 -0.34 -1.21 16 16 C -0.02 -0.09 9.83 -40.14 -0.39 -0.48 16 17 C -0.11 -0.51 10.27 -37.01 -0.38 -0.89 16 18 C 0.19 1.69 7.36 -79.59 -0.59 1.10 16 19 C 0.15 1.55 7.34 -79.31 -0.58 0.96 16 20 N -0.36 -4.69 19.00 35.14 0.67 -4.02 16 21 N -0.30 -3.50 19.05 34.97 0.67 -2.83 16 22 C -0.13 -2.56 9.62 -39.39 -0.38 -2.94 16 23 H 0.07 1.65 8.08 -51.93 -0.42 1.23 16 24 H 0.07 1.58 8.09 -51.93 -0.42 1.16 16 25 H 0.12 2.21 8.06 -52.49 -0.42 1.78 16 26 H 0.12 1.70 8.06 -52.49 -0.42 1.28 16 27 H 0.13 2.14 6.24 -52.49 -0.33 1.82 16 28 H 0.41 4.07 8.85 -40.82 -0.36 3.71 16 29 H 0.41 2.97 8.85 -40.82 -0.36 2.60 16 30 H 0.17 1.34 6.03 -52.49 -0.32 1.02 16 31 H 0.15 0.11 8.06 -52.48 -0.42 -0.32 16 32 H 0.17 0.31 8.06 -52.49 -0.42 -0.11 16 33 H 0.12 2.10 8.06 -52.48 -0.42 1.68 16 LS Contribution 302.02 15.07 4.55 4.55 Total: -1.00 -41.87 302.02 -5.12 -46.99 By element: Atomic # 1 Polarization: 20.17 SS G_CDS: -4.32 Total: 15.85 kcal Atomic # 6 Polarization: 17.61 SS G_CDS: -5.90 Total: 11.71 kcal Atomic # 7 Polarization: -22.65 SS G_CDS: 1.19 Total: -21.46 kcal Atomic # 8 Polarization: -57.00 SS G_CDS: -0.65 Total: -57.64 kcal Total LS contribution 4.55 Total: 4.55 kcal Total: -41.87 -5.12 -46.99 kcal The number of atoms in the molecule is 33 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. REAL300013458579.mol2 34 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 135.097 kcal (2) G-P(sol) polarization free energy of solvation -41.868 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.229 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.123 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.990 kcal (6) G-S(sol) free energy of system = (1) + (5) 88.107 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.63 seconds