Wall clock time and date at job start Tue Jan 14 2020 11:29:27 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 O 2 2 C 1.21921 * 1 3 3 O 1.21924 * 119.99639 * 2 1 4 4 C 1.50700 * 120.00254 * 179.97438 * 2 1 3 5 5 C 1.53007 * 109.52251 * 0.02562 * 4 2 1 6 6 N 1.46491 * 109.47211 * 59.86785 * 5 4 2 7 7 C 1.34772 * 120.00031 * 180.02562 * 6 5 4 8 8 O 1.21588 * 119.99838 * 359.97438 * 7 6 5 9 9 N 1.34779 * 120.00298 * 180.02562 * 7 6 5 10 10 C 1.39188 * 119.99772 * 185.68012 * 9 7 6 11 11 C 1.35156 * 120.01232 * 25.08137 * 10 9 7 12 12 C 1.40131 * 122.28079 * 180.02562 * 11 10 9 13 13 C 1.34672 * 122.50225 * 359.97438 * 12 11 10 14 14 C 1.47641 * 120.35482 * 0.02562 * 13 12 11 15 15 C 1.48119 * 117.50345 * 359.97438 * 14 13 12 16 16 N 1.32247 * 116.67438 * 179.97438 * 15 14 13 17 Xx 1.67122 * 100.50049 * 359.97438 * 16 15 14 18 17 N 1.32732 * 125.96890 * 179.97438 * 14 13 12 19 18 C 1.53176 * 109.52349 * 239.87941 * 4 2 1 20 19 C 1.53178 * 109.03462 * 183.05309 * 19 4 2 21 20 C 1.53092 * 109.16497 * 56.98031 * 20 19 4 22 21 O 1.42907 * 109.41300 * 302.38776 * 21 20 19 23 22 C 1.42902 * 114.09636 * 61.16067 * 22 21 20 24 23 H 1.09003 * 109.46495 * 299.87025 * 5 4 2 25 24 H 1.08995 * 109.46920 * 179.87268 * 5 4 2 26 25 H 0.96996 * 120.00256 * 0.02562 * 6 5 4 27 26 H 0.97001 * 119.99871 * 5.67241 * 9 7 6 28 27 H 1.07998 * 118.86402 * 0.02562 * 11 10 9 29 28 H 1.07995 * 118.74627 * 180.02562 * 12 11 10 30 29 H 1.08002 * 119.82307 * 180.02562 * 13 12 11 31 30 H 1.09003 * 109.54071 * 302.91340 * 19 4 2 32 31 H 1.08996 * 109.54385 * 63.09395 * 19 4 2 33 32 H 1.09004 * 109.52439 * 176.88425 * 20 19 4 34 33 H 1.09000 * 109.52301 * 297.00678 * 20 19 4 35 34 H 1.09001 * 109.48331 * 62.37317 * 21 20 19 36 35 H 1.09003 * 109.48195 * 182.41242 * 21 20 19 37 36 H 1.08994 * 109.48245 * 178.85711 * 23 22 21 38 37 H 1.09004 * 109.47898 * 58.82064 * 23 22 21 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 0.9796 -2.4690 0.0005 6 7 0.1357 -2.3907 -1.1944 7 6 -0.8187 -3.3181 -1.4073 8 8 -0.9790 -4.2201 -0.6078 9 7 -1.5949 -3.2464 -2.5068 10 6 -2.6561 -4.1324 -2.6685 11 6 -3.2344 -4.6993 -1.5864 12 6 -4.3046 -5.5974 -1.6940 13 6 -4.8308 -5.9572 -2.8803 14 6 -4.2855 -5.4056 -4.1365 15 6 -3.1540 -4.4554 -4.0320 16 7 -2.6780 -3.9719 -5.1672 17 7 -4.7160 -5.6823 -5.3612 18 6 2.8561 -1.3856 1.2494 19 6 3.6735 -2.6801 1.2005 20 6 4.4919 -2.7093 -0.0929 21 8 3.6124 -2.5998 -1.2140 22 6 2.8568 -1.3874 -1.2466 23 1 0.3541 -2.4128 0.8914 24 1 1.5255 -3.4124 -0.0014 25 1 0.2637 -1.6713 -1.8323 26 1 -1.4139 -2.5773 -3.1854 27 1 -2.8586 -4.4515 -0.6046 28 1 -4.7239 -6.0163 -0.7913 29 1 -5.6563 -6.6529 -2.9129 30 1 3.5304 -0.5294 1.2748 31 1 2.2287 -1.3822 2.1406 32 1 4.3456 -2.7191 2.0578 33 1 3.0004 -3.5371 1.2262 34 1 5.1933 -1.8749 -0.0983 35 1 5.0428 -3.6479 -0.1535 36 1 2.2299 -1.3736 -2.1381 37 1 3.5368 -0.5357 -1.2670 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458643.mol2 38 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 11:29:27 Heat of formation + Delta-G solvation = 8.696793 kcal Electronic energy + Delta-G solvation = -26912.227229 eV Core-core repulsion = 22808.642364 eV Total energy + Delta-G solvation = -4103.584865 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 303.128 amu Computer time = 4.52 seconds Orbital eigenvalues (eV) -40.70894 -39.61682 -38.41768 -36.95114 -35.25298 -34.50983 -34.12690 -33.04713 -32.35720 -31.80395 -30.58675 -28.56655 -25.99823 -25.24716 -24.65899 -23.15336 -21.91500 -21.15273 -20.12220 -19.70914 -18.32570 -17.79982 -16.96691 -16.02461 -15.72640 -15.66901 -15.53307 -15.18917 -14.99650 -14.69394 -14.24477 -14.00955 -13.78943 -13.59224 -13.23812 -13.10904 -12.98341 -12.52359 -12.40504 -12.26567 -12.17609 -12.08812 -11.94313 -11.45272 -10.96336 -10.89184 -10.56567 -10.49421 -10.09420 -9.86639 -9.79008 -8.99839 -8.57463 -8.11743 -7.83314 -7.79515 -7.68202 -7.16724 -1.81325 -0.35325 1.53350 1.82477 2.53620 3.11086 3.49931 3.67903 4.25027 4.26493 4.34211 4.43875 4.92476 4.99145 5.06037 5.18763 5.27766 5.38351 5.40764 5.55166 5.70181 5.77440 5.82157 5.89877 5.94361 6.04235 6.05828 6.11287 6.22466 6.24952 6.25781 6.36442 6.38524 6.42198 6.63321 6.76857 6.78316 6.83969 6.88727 7.03898 7.59732 8.10809 8.65865 10.34550 10.73031 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.022641 B = 0.003841 C = 0.003778 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1236.407382 B = 7287.758130 C = 7409.167011 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.502 3.498 3 O -0.689 6.689 4 C -0.178 4.178 5 C 0.177 3.823 6 N -0.695 5.695 7 C 0.705 3.295 8 O -0.574 6.574 9 N -0.666 5.666 10 C 0.249 3.751 11 C -0.165 4.165 12 C 0.000 4.000 13 C -0.135 4.135 14 C 0.196 3.804 15 C 0.147 3.853 16 N -0.375 5.375 17 N -0.306 5.306 18 C -0.091 4.091 19 C -0.159 4.159 20 C 0.063 3.937 21 O -0.387 6.387 22 C 0.086 3.914 23 H 0.065 0.935 24 H 0.062 0.938 25 H 0.401 0.599 26 H 0.413 0.587 27 H 0.174 0.826 28 H 0.151 0.849 29 H 0.162 0.838 30 H 0.072 0.928 31 H 0.063 0.937 32 H 0.068 0.932 33 H 0.071 0.929 34 H 0.047 0.953 35 H 0.086 0.914 36 H 0.081 0.919 37 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.697 -12.593 0.513 13.135 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 -0.596 6.596 2 C 0.336 3.664 3 O -0.605 6.605 4 C -0.181 4.181 5 C 0.054 3.946 6 N -0.346 5.346 7 C 0.406 3.594 8 O -0.452 6.452 9 N -0.309 5.309 10 C 0.142 3.858 11 C -0.193 4.193 12 C -0.024 4.024 13 C -0.161 4.161 14 C -0.034 4.034 15 C -0.087 4.087 16 N -0.132 5.132 17 N -0.063 5.063 18 C -0.129 4.129 19 C -0.197 4.197 20 C -0.014 4.014 21 O -0.306 6.306 22 C 0.009 3.991 23 H 0.083 0.917 24 H 0.080 0.920 25 H 0.236 0.764 26 H 0.250 0.750 27 H 0.191 0.809 28 H 0.169 0.831 29 H 0.179 0.821 30 H 0.091 0.909 31 H 0.082 0.918 32 H 0.086 0.914 33 H 0.089 0.911 34 H 0.065 0.935 35 H 0.104 0.896 36 H 0.099 0.901 37 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges -3.841 -12.811 -1.623 13.473 hybrid contribution 0.359 0.590 0.321 0.762 sum -3.482 -12.221 -1.302 12.774 Atomic orbital electron populations 1.90673 1.17249 1.89928 1.61769 1.17897 0.86230 0.85361 0.76926 1.90658 1.74006 1.33748 1.62087 1.22829 0.97228 1.01615 0.96435 1.20972 0.90469 0.97043 0.86122 1.44959 1.34992 1.27770 1.26851 1.15737 0.79437 0.83182 0.81058 1.90832 1.72133 1.36042 1.46231 1.42598 1.30012 1.34089 1.24235 1.17581 0.88952 0.92799 0.86455 1.21105 0.97008 1.00955 1.00232 1.20917 0.91742 0.91910 0.97826 1.21599 1.05143 1.04006 0.85329 1.26459 0.93853 0.87474 0.95579 1.24886 0.96655 0.93399 0.93766 1.87833 0.97496 1.11722 1.16131 1.87944 0.91441 1.17314 1.09615 1.21281 0.97770 0.96945 0.96949 1.22276 0.99817 0.99459 0.98106 1.22491 0.91725 1.01110 0.86086 1.87862 1.56811 1.40760 1.45128 1.22358 0.93359 0.86288 0.97081 0.91655 0.91971 0.76402 0.75038 0.80871 0.83139 0.82093 0.90916 0.91821 0.91353 0.91059 0.93499 0.89629 0.90092 0.92268 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 96. 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 -0.68 -21.13 15.90 -20.23 -0.32 -21.45 16 2 C 0.50 14.40 6.30 36.01 0.23 14.62 16 3 O -0.69 -22.24 17.59 -20.23 -0.36 -22.60 16 4 C -0.18 -3.89 0.45 -155.52 -0.07 -3.96 16 5 C 0.18 3.63 3.71 -4.04 -0.02 3.62 16 6 N -0.69 -13.48 4.33 -65.23 -0.28 -13.76 16 7 C 0.71 12.66 8.33 -86.92 -0.72 11.94 16 8 O -0.57 -10.98 13.50 5.29 0.07 -10.91 16 9 N -0.67 -10.06 5.36 -12.63 -0.07 -10.12 16 10 C 0.25 3.40 6.64 -81.29 -0.54 2.87 16 11 C -0.17 -1.94 8.58 -39.97 -0.34 -2.28 16 12 C 0.00 0.00 9.83 -40.13 -0.39 -0.40 16 13 C -0.13 -1.08 10.27 -37.01 -0.38 -1.46 16 14 C 0.20 2.40 7.36 -79.59 -0.59 1.82 16 15 C 0.15 2.08 7.33 -79.31 -0.58 1.50 16 16 N -0.37 -6.11 18.95 35.14 0.67 -5.44 16 17 N -0.31 -4.34 19.05 34.97 0.67 -3.67 16 18 C -0.09 -1.76 4.74 -26.55 -0.13 -1.89 16 19 C -0.16 -2.40 5.77 -26.59 -0.15 -2.55 16 20 C 0.06 0.94 6.84 37.20 0.25 1.19 16 21 O -0.39 -6.99 10.18 -35.23 -0.36 -7.35 16 22 C 0.09 1.71 5.33 37.21 0.20 1.91 16 23 H 0.07 1.45 8.10 -51.93 -0.42 1.03 16 24 H 0.06 1.20 6.14 -51.93 -0.32 0.89 16 25 H 0.40 7.80 6.67 -40.82 -0.27 7.52 16 26 H 0.41 5.77 8.77 -40.82 -0.36 5.42 16 27 H 0.17 2.34 5.61 -52.49 -0.29 2.05 16 28 H 0.15 0.63 8.06 -52.49 -0.42 0.20 16 29 H 0.16 0.79 8.06 -52.49 -0.42 0.37 16 30 H 0.07 1.48 8.03 -51.93 -0.42 1.06 16 31 H 0.06 1.23 8.14 -51.93 -0.42 0.80 16 32 H 0.07 0.86 8.14 -51.93 -0.42 0.44 16 33 H 0.07 1.08 6.63 -51.93 -0.34 0.73 16 34 H 0.05 0.68 8.14 -51.93 -0.42 0.25 16 35 H 0.09 1.06 8.14 -51.93 -0.42 0.64 16 36 H 0.08 1.56 6.82 -51.93 -0.35 1.21 16 37 H 0.06 1.24 8.04 -51.93 -0.42 0.82 16 LS Contribution 309.85 15.07 4.67 4.67 Total: -1.00 -36.01 309.85 -4.28 -40.29 By element: Atomic # 1 Polarization: 29.15 SS G_CDS: -5.73 Total: 23.42 kcal Atomic # 6 Polarization: 30.16 SS G_CDS: -3.23 Total: 26.93 kcal Atomic # 7 Polarization: -33.98 SS G_CDS: 0.98 Total: -33.00 kcal Atomic # 8 Polarization: -61.34 SS G_CDS: -0.96 Total: -62.31 kcal Total LS contribution 4.67 Total: 4.67 kcal Total: -36.01 -4.28 -40.29 kcal The number of atoms in the molecule is 37 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. REAL300013458643.mol2 38 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 48.987 kcal (2) G-P(sol) polarization free energy of solvation -36.008 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.979 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.290 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.697 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.53 seconds