Wall clock time and date at job start Tue Jan 14 2020 11:11:32 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 1.21925 * 1 3 3 O 1.21918 * 119.99690 * 2 1 4 4 C 1.50704 * 120.00368 * 180.02562 * 2 1 3 5 5 C 1.54388 * 112.70940 * 61.00799 * 4 2 1 6 6 O 1.44382 * 105.01262 * 146.62838 * 5 4 2 7 7 C 1.44373 * 105.25616 * 319.18552 * 6 5 4 8 8 C 1.54383 * 104.92311 * 40.76684 * 7 6 5 9 9 H 1.09003 * 112.71214 * 213.41122 * 8 7 6 10 10 C 1.54276 * 108.77388 * 87.69504 * 8 7 6 11 11 N 1.49729 * 104.12864 * 225.84791 * 10 8 7 12 12 C 1.34778 * 127.48337 * 219.47426 * 11 10 8 13 13 O 1.21574 * 120.00228 * 179.76109 * 12 11 10 14 14 N 1.34777 * 119.99564 * 359.76274 * 12 11 10 15 15 C 1.39183 * 119.99533 * 175.43880 * 14 12 11 16 16 C 1.35161 * 120.01357 * 35.00435 * 15 14 12 17 17 C 1.40124 * 122.28399 * 179.76256 * 16 15 14 18 18 C 1.34672 * 122.50449 * 0.52070 * 17 16 15 19 19 C 1.47646 * 120.34985 * 359.75273 * 18 17 16 20 20 C 1.48109 * 117.50439 * 359.97438 * 19 18 17 21 21 N 1.32248 * 116.67539 * 180.02562 * 20 19 18 22 Xx 1.67120 * 100.49858 * 0.02562 * 21 20 19 23 22 N 1.32737 * 125.96215 * 180.02562 * 19 18 17 24 23 C 1.48093 * 104.66846 * 39.28042 * 11 10 8 25 24 H 1.08997 * 110.35080 * 27.71447 * 5 4 2 26 25 H 1.09005 * 110.34937 * 265.54373 * 5 4 2 27 26 H 1.09004 * 110.34983 * 159.63178 * 7 6 5 28 27 H 1.09004 * 110.35048 * 281.90274 * 7 6 5 29 28 H 1.09002 * 110.37538 * 344.27009 * 10 8 7 30 29 H 1.09001 * 110.37990 * 106.62430 * 10 8 7 31 30 H 0.97000 * 120.00627 * 355.44076 * 14 12 11 32 31 H 1.08003 * 118.85687 * 359.97438 * 16 15 14 33 32 H 1.07998 * 118.75019 * 180.27539 * 17 16 15 34 33 H 1.08003 * 119.82571 * 179.77390 * 18 17 16 35 34 H 1.08992 * 110.37775 * 201.48724 * 24 11 10 36 35 H 1.09007 * 110.37676 * 79.13605 * 24 11 10 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 1.9728 -1.3051 -0.0006 5 6 1.6731 -2.1659 -1.2467 6 8 2.9075 -2.8603 -1.5273 7 6 3.9496 -1.8845 -1.3125 8 6 3.5182 -1.1143 -0.0459 9 1 3.8149 -0.0657 -0.0695 10 6 4.0566 -1.8572 1.1944 11 7 2.8897 -1.8970 2.1317 12 6 2.9059 -1.7308 3.4691 13 8 1.8689 -1.7863 4.1012 14 7 4.0718 -1.5029 4.1057 15 6 4.0783 -1.2369 5.4718 16 6 3.1852 -1.8458 6.2833 17 6 3.1523 -1.6170 7.6654 18 6 3.9996 -0.7688 8.2788 19 6 5.0187 -0.0384 7.4991 20 6 5.0643 -0.2787 6.0384 21 7 5.9836 0.3835 5.3562 22 7 5.9061 0.8198 7.9869 23 6 1.7188 -2.1542 1.2622 24 1 1.3956 -1.5310 -2.0881 25 1 0.8772 -2.8791 -1.0322 26 1 4.9057 -2.3811 -1.1469 27 1 4.0160 -1.2070 -2.1639 28 1 4.3631 -2.8687 0.9276 29 1 4.8913 -1.3097 1.6321 30 1 4.9064 -1.5241 3.6118 31 1 2.4743 -2.5351 5.8520 32 1 2.4170 -2.1377 8.2608 33 1 3.9335 -0.6223 9.3468 34 1 0.8015 -1.8345 1.7564 35 1 1.6630 -3.2117 1.0037 RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300013458606.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 11:11:32 Heat of formation + Delta-G solvation = 32.032824 kcal Electronic energy + Delta-G solvation = -26529.635982 eV Core-core repulsion = 22454.374522 eV Total energy + Delta-G solvation = -4075.261460 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 301.112 amu Computer time = 4.22 seconds Orbital eigenvalues (eV) -40.94082 -39.93854 -38.45059 -36.72185 -35.73778 -35.14427 -34.28124 -32.46621 -32.08081 -30.91078 -30.26819 -28.64726 -25.97479 -25.75134 -24.97777 -22.35836 -21.59381 -21.23914 -20.53963 -19.61372 -18.40957 -17.70835 -16.84414 -16.19068 -16.02097 -15.82436 -15.42568 -15.11821 -14.97083 -14.61000 -14.16158 -13.98248 -13.77280 -13.53628 -13.21667 -13.13976 -12.87417 -12.65163 -12.43469 -12.15891 -12.07360 -11.64353 -11.42021 -11.40764 -11.07457 -10.66979 -10.42634 -10.38318 -10.16324 -9.98446 -9.34892 -8.63743 -8.17606 -8.00920 -7.76332 -7.66642 -7.24306 -1.85107 -0.42260 1.47279 1.72753 2.26833 2.98984 3.31010 3.50224 3.78185 4.20415 4.36012 4.40122 4.69515 4.74678 4.83800 4.93884 5.18149 5.23312 5.34130 5.44602 5.54033 5.64778 5.65896 5.70850 5.82294 5.87016 5.95963 6.01467 6.06383 6.11539 6.18377 6.23363 6.25053 6.31646 6.47713 6.64590 6.66274 6.77031 6.88843 7.20827 7.81624 8.41140 10.38781 10.77200 Molecular weight = 301.11amu Principal moments of inertia in cm(-1) A = 0.022679 B = 0.004303 C = 0.004202 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1234.304778 B = 6505.741357 C = 6662.628782 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.516 3.484 3 O -0.684 6.684 4 C -0.165 4.165 5 C 0.074 3.926 6 O -0.382 6.382 7 C 0.054 3.946 8 C -0.124 4.124 9 H 0.117 0.883 10 C 0.107 3.893 11 N -0.624 5.624 12 C 0.728 3.272 13 O -0.562 6.562 14 N -0.668 5.668 15 C 0.229 3.771 16 C -0.128 4.128 17 C -0.023 4.023 18 C -0.109 4.109 19 C 0.184 3.816 20 C 0.153 3.847 21 N -0.355 5.355 22 N -0.318 5.318 23 C 0.153 3.847 24 H 0.061 0.939 25 H 0.093 0.907 26 H 0.088 0.912 27 H 0.060 0.940 28 H 0.080 0.920 29 H 0.071 0.929 30 H 0.411 0.589 31 H 0.168 0.832 32 H 0.152 0.848 33 H 0.164 0.836 34 H 0.091 0.909 35 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.672 -11.764 10.827 17.733 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 -0.601 6.601 2 C 0.350 3.650 3 O -0.599 6.599 4 C -0.169 4.169 5 C -0.003 4.003 6 O -0.301 6.301 7 C -0.024 4.024 8 C -0.143 4.143 9 H 0.135 0.865 10 C -0.015 4.015 11 N -0.359 5.359 12 C 0.431 3.569 13 O -0.438 6.438 14 N -0.314 5.314 15 C 0.124 3.876 16 C -0.155 4.155 17 C -0.047 4.047 18 C -0.135 4.135 19 C -0.046 4.046 20 C -0.082 4.082 21 N -0.111 5.111 22 N -0.075 5.075 23 C 0.031 3.969 24 H 0.080 0.920 25 H 0.111 0.889 26 H 0.106 0.894 27 H 0.079 0.921 28 H 0.098 0.902 29 H 0.089 0.911 30 H 0.248 0.752 31 H 0.185 0.815 32 H 0.170 0.830 33 H 0.181 0.819 34 H 0.109 0.891 35 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 8.825 -9.872 10.947 17.181 hybrid contribution 0.081 -0.358 -0.255 0.447 sum 8.906 -10.230 10.693 17.271 Atomic orbital electron populations 1.90670 1.17331 1.89955 1.62126 1.17541 0.85975 0.84939 0.76550 1.90630 1.73814 1.33357 1.62118 1.24437 0.95563 1.02124 0.94737 1.23170 0.86653 0.94635 0.95866 1.89010 1.16045 1.34884 1.90202 1.23377 0.91620 0.90956 0.96413 1.23470 0.95799 1.01604 0.93420 0.86485 1.22845 0.88397 1.00367 0.89906 1.48462 1.11333 1.73020 1.03080 1.15138 0.82811 0.78112 0.80853 1.90915 1.30799 1.57749 1.64367 1.42489 1.10000 1.72263 1.06629 1.17442 0.96704 0.90575 0.82890 1.20994 1.00210 1.01640 0.92647 1.20904 0.95535 0.94053 0.94161 1.21744 0.92087 1.01526 0.98154 1.26214 0.93755 0.93281 0.91384 1.25279 0.97080 0.95573 0.90294 1.87844 1.02969 1.14534 1.05747 1.87957 1.17761 1.08116 0.93649 1.22188 0.88321 0.97893 0.88520 0.92025 0.88890 0.89406 0.92125 0.90177 0.91065 0.75173 0.81518 0.83011 0.81903 0.89073 0.91000 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 94. 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 -23.41 17.90 -20.23 -0.36 -23.78 16 2 C 0.52 15.97 6.86 36.01 0.25 16.22 16 3 O -0.68 -23.28 16.54 -20.22 -0.33 -23.62 16 4 C -0.16 -3.76 1.00 -152.79 -0.15 -3.92 16 5 C 0.07 1.47 6.42 37.89 0.24 1.72 16 6 O -0.38 -6.79 11.65 -35.23 -0.41 -7.20 16 7 C 0.05 0.85 6.87 37.88 0.26 1.11 16 8 C -0.12 -2.35 3.72 -87.75 -0.33 -2.68 16 9 H 0.12 2.54 6.97 -51.93 -0.36 2.18 16 10 C 0.11 1.64 6.42 -1.57 -0.01 1.63 16 11 N -0.62 -11.39 3.35 -173.87 -0.58 -11.97 16 12 C 0.73 12.95 8.38 -86.92 -0.73 12.22 16 13 O -0.56 -11.22 13.99 5.30 0.07 -11.15 16 14 N -0.67 -9.51 5.31 -12.63 -0.07 -9.58 16 15 C 0.23 2.99 6.51 -81.29 -0.53 2.46 16 16 C -0.13 -1.36 8.55 -39.97 -0.34 -1.70 16 17 C -0.02 -0.16 9.83 -40.14 -0.39 -0.56 16 18 C -0.11 -0.84 10.27 -37.01 -0.38 -1.22 16 19 C 0.18 2.25 7.36 -79.59 -0.59 1.66 16 20 C 0.15 2.14 7.34 -79.31 -0.58 1.55 16 21 N -0.35 -5.82 19.00 35.14 0.67 -5.15 16 22 N -0.32 -4.57 19.05 34.97 0.67 -3.91 16 23 C 0.15 3.13 6.16 -2.50 -0.02 3.12 16 24 H 0.06 1.30 7.98 -51.93 -0.41 0.89 16 25 H 0.09 1.71 7.75 -51.93 -0.40 1.30 16 26 H 0.09 1.08 7.73 -51.93 -0.40 0.68 16 27 H 0.06 0.96 8.14 -51.93 -0.42 0.54 16 28 H 0.08 1.02 7.56 -51.93 -0.39 0.63 16 29 H 0.07 0.93 6.97 -51.93 -0.36 0.57 16 30 H 0.41 5.12 7.27 -40.82 -0.30 4.82 16 31 H 0.17 1.94 6.03 -52.48 -0.32 1.63 16 32 H 0.15 0.52 8.06 -52.49 -0.42 0.09 16 33 H 0.16 0.74 8.06 -52.48 -0.42 0.31 16 34 H 0.09 2.15 7.59 -51.93 -0.39 1.75 16 35 H 0.07 1.27 7.57 -51.92 -0.39 0.88 16 LS Contribution 300.16 15.07 4.52 4.52 Total: -1.00 -39.81 300.16 -4.13 -43.94 By element: Atomic # 1 Polarization: 21.28 SS G_CDS: -5.00 Total: 16.27 kcal Atomic # 6 Polarization: 34.92 SS G_CDS: -3.30 Total: 31.63 kcal Atomic # 7 Polarization: -31.30 SS G_CDS: 0.69 Total: -30.61 kcal Atomic # 8 Polarization: -64.71 SS G_CDS: -1.03 Total: -65.75 kcal Total LS contribution 4.52 Total: 4.52 kcal Total: -39.81 -4.13 -43.94 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. REAL300013458606.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 75.971 kcal (2) G-P(sol) polarization free energy of solvation -39.812 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 36.159 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.126 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.938 kcal (6) G-S(sol) free energy of system = (1) + (5) 32.033 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.23 seconds