Wall clock time and date at job start Mon Jan 13 2020 19:44:48 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 1.52997 * 109.47084 * 2 1 4 4 C 1.53002 * 109.47100 * 120.00186 * 2 1 3 5 5 N 1.46502 * 109.47207 * 64.99631 * 4 2 1 6 6 C 1.46500 * 120.00435 * 270.00303 * 5 4 2 7 7 C 1.50699 * 109.46975 * 269.99987 * 6 5 4 8 8 N 1.32096 * 126.53642 * 269.68360 * 7 6 5 9 9 N 1.28940 * 107.64726 * 179.87038 * 8 7 6 10 10 N 1.28787 * 108.88902 * 0.40105 * 9 8 7 11 11 N 1.28944 * 108.89414 * 359.74901 * 10 9 8 12 12 C 1.34781 * 119.99888 * 90.00231 * 5 4 2 13 13 O 1.21276 * 120.00126 * 180.02562 * 12 5 4 14 14 C 1.50698 * 119.99709 * 359.97438 * 12 5 4 15 15 C 1.53001 * 109.47129 * 180.02562 * 14 12 5 16 16 O 1.42657 * 109.46804 * 65.12590 * 15 14 12 17 Xx 1.42104 * 108.79631 * 119.96710 * 16 15 14 18 17 O 1.41994 * 126.48157 * 180.02562 * 17 16 15 19 18 C 1.57030 * 107.03905 * 0.02562 * 17 16 15 20 19 C 1.39055 * 132.97506 * 180.02562 * 19 17 16 21 20 C 1.38108 * 119.70668 * 179.97438 * 20 19 17 22 21 C 1.38347 * 120.06096 * 0.02562 * 21 20 19 23 22 C 1.38410 * 120.38064 * 359.94748 * 22 21 20 24 23 C 1.37938 * 120.07360 * 0.05602 * 23 22 21 25 24 H 1.09004 * 109.47514 * 60.00200 * 1 2 3 26 25 H 1.09002 * 109.47042 * 179.97438 * 1 2 3 27 26 H 1.09001 * 109.47636 * 300.00037 * 1 2 3 28 27 H 1.09002 * 109.46914 * 239.99793 * 2 1 3 29 28 H 1.09001 * 109.46890 * 180.02562 * 3 2 1 30 29 H 1.09000 * 109.47390 * 299.99866 * 3 2 1 31 30 H 1.08998 * 109.47070 * 60.00463 * 3 2 1 32 31 H 1.09000 * 109.46839 * 304.99824 * 4 2 1 33 32 H 1.09000 * 109.47126 * 184.99766 * 4 2 1 34 33 H 1.08999 * 109.47174 * 29.99580 * 6 5 4 35 34 H 1.08991 * 109.47161 * 149.99999 * 6 5 4 36 35 H 1.08999 * 109.47116 * 60.00073 * 14 12 5 37 36 H 1.09001 * 109.47602 * 300.00295 * 14 12 5 38 37 H 1.09006 * 109.49552 * 305.07446 * 15 14 12 39 38 H 0.96704 * 114.00229 * 359.97438 * 18 17 16 40 39 H 1.07999 * 120.14584 * 359.71864 * 20 19 17 41 40 H 1.08006 * 119.97090 * 179.97438 * 21 20 19 42 41 H 1.08004 * 119.81258 * 179.97438 * 22 21 20 43 42 H 1.08002 * 119.96673 * 180.02562 * 23 22 21 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 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 7 1.6524 -2.1329 1.1906 6 6 0.3745 -2.5660 1.7612 7 6 0.5715 -2.9409 3.2075 8 7 0.8790 -4.1376 3.6748 9 7 0.9607 -4.0468 4.9584 10 7 0.7058 -2.8336 5.3076 11 7 0.4640 -2.1367 4.2501 12 6 2.4714 -3.0331 0.6116 13 8 2.1504 -4.2016 0.5626 14 6 3.7857 -2.5875 0.0240 15 6 4.5161 -3.7954 -0.5662 16 8 3.7693 -4.3115 -1.6667 17 8 4.2010 -4.6648 -4.1413 18 6 5.9551 -3.6331 -2.4115 19 6 7.1172 -3.3364 -3.1153 20 6 8.1965 -2.7853 -2.4530 21 6 8.1202 -2.5308 -1.0953 22 6 6.9649 -2.8244 -0.3919 23 6 5.8805 -3.3751 -1.0427 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3634 0.5138 0.8900 27 1 1.8933 -0.5139 -0.8900 28 1 3.1300 1.4424 -0.0005 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 1.6054 -0.2618 2.1369 32 1 3.1263 -0.6444 1.2951 33 1 -0.3485 -1.7532 1.6919 34 1 0.0042 -3.4298 1.2092 35 1 4.3988 -2.1376 0.8049 36 1 3.6026 -1.8545 -0.7616 37 1 4.6196 -4.5667 0.1971 38 1 3.3035 -5.0200 -4.1993 39 1 7.1768 -3.5398 -4.1743 40 1 9.1013 -2.5535 -2.9953 41 1 8.9669 -2.1001 -0.5813 42 1 6.9125 -2.6226 0.6678 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 REAL300019861490.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 19:44:48 Heat of formation + Delta-G solvation = 163.236397 kcal Electronic energy + Delta-G solvation = -28971.440152 eV Core-core repulsion = 24803.081930 eV Total energy + Delta-G solvation = -4168.358221 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 = 3.41 seconds Orbital eigenvalues (eV) -40.95151 -40.27158 -39.39971 -36.75517 -35.68013 -33.56045 -32.00619 -31.83720 -30.94731 -30.88999 -30.42306 -29.34245 -27.25513 -26.47528 -25.42353 -24.09461 -22.76943 -21.27245 -20.59912 -20.22826 -19.73237 -18.44194 -17.38610 -16.38068 -16.26850 -16.03805 -15.50730 -15.31091 -14.78115 -14.56134 -14.41006 -14.26512 -13.91045 -13.70183 -13.40805 -13.33832 -13.22676 -13.02000 -12.90023 -12.40231 -12.26679 -12.03375 -11.80230 -11.65467 -11.62757 -11.43444 -11.03548 -10.75009 -10.57766 -10.41106 -10.10969 -9.89766 -9.83358 -9.46939 -9.19249 -8.89398 -8.75837 -8.21560 -8.19402 -8.10676 -7.58201 -5.57503 -2.00929 0.30039 0.36035 2.75236 3.19249 3.36353 3.76941 3.88225 4.15089 4.34068 4.36284 4.61754 4.67393 4.72132 4.85958 4.89623 4.96529 4.99522 5.08534 5.13863 5.23432 5.35524 5.37959 5.50982 5.55141 5.60254 5.66910 5.71561 5.79026 5.83873 5.86820 5.88523 5.93966 5.97428 6.04379 6.13723 6.33374 6.37178 6.42370 6.44000 7.06824 7.41985 7.55816 7.98435 8.12601 8.19494 8.73092 8.78147 11.48722 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.012681 B = 0.004156 C = 0.003837 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2207.537422 B = 6736.141681 C = 7295.221036 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 -0.114 4.114 3 C -0.143 4.143 4 C 0.114 3.886 5 N -0.600 5.600 6 C 0.230 3.770 7 C 0.036 3.964 8 N -0.365 5.365 9 N -0.202 5.202 10 N -0.202 5.202 11 N -0.386 5.386 12 C 0.515 3.485 13 O -0.513 6.513 14 C -0.155 4.155 15 C 0.125 3.875 16 O -0.352 6.352 17 O -0.601 6.601 18 C 0.233 3.767 19 C -0.124 4.124 20 C -0.085 4.085 21 C -0.106 4.106 22 C -0.093 4.093 23 C -0.071 4.071 24 H 0.050 0.950 25 H 0.061 0.939 26 H 0.058 0.942 27 H 0.070 0.930 28 H 0.053 0.947 29 H 0.055 0.945 30 H 0.058 0.942 31 H 0.087 0.913 32 H 0.069 0.931 33 H 0.084 0.916 34 H 0.086 0.914 35 H 0.094 0.906 36 H 0.097 0.903 37 H 0.108 0.892 38 H 0.348 0.652 39 H 0.162 0.838 40 H 0.158 0.842 41 H 0.150 0.850 42 H 0.160 0.840 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.328 10.481 -16.870 26.357 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 -0.134 4.134 3 C -0.201 4.201 4 C -0.009 4.009 5 N -0.334 5.334 6 C 0.104 3.896 7 C -0.247 4.247 8 N -0.230 5.230 9 N -0.194 5.194 10 N -0.193 5.193 11 N -0.252 5.252 12 C 0.302 3.698 13 O -0.387 6.387 14 C -0.195 4.195 15 C 0.061 3.939 16 O -0.291 6.291 17 O -0.432 6.432 18 C 0.217 3.783 19 C -0.142 4.142 20 C -0.102 4.102 21 C -0.124 4.124 22 C -0.111 4.111 23 C -0.072 4.072 24 H 0.069 0.931 25 H 0.080 0.920 26 H 0.077 0.923 27 H 0.088 0.912 28 H 0.072 0.928 29 H 0.074 0.926 30 H 0.077 0.923 31 H 0.105 0.895 32 H 0.088 0.912 33 H 0.102 0.898 34 H 0.105 0.895 35 H 0.112 0.888 36 H 0.115 0.885 37 H 0.124 0.876 38 H 0.184 0.816 39 H 0.180 0.820 40 H 0.176 0.824 41 H 0.168 0.832 42 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges 17.735 9.703 -15.928 25.737 hybrid contribution -1.044 -0.066 -0.975 1.430 sum 16.691 9.637 -16.903 25.635 Atomic orbital electron populations 1.21931 0.94847 1.02429 1.01514 1.21586 0.96967 0.96110 0.98740 1.21770 1.00667 0.95701 1.01990 1.21642 0.99698 0.81224 0.98381 1.47891 1.20608 1.07373 1.57501 1.19213 0.83815 0.99794 0.86734 1.25545 1.11967 0.90160 0.97013 1.74730 1.20467 1.23801 1.04049 1.77975 1.21344 1.14896 1.05214 1.77906 1.19592 0.99676 1.22170 1.74570 1.23009 1.31347 0.96246 1.20204 0.85462 0.85972 0.78202 1.90760 1.74417 1.17047 1.56464 1.22308 0.96078 0.99635 1.01507 1.20196 0.85706 0.95320 0.92688 1.94990 1.37833 1.79939 1.16292 1.93481 1.33991 1.87698 1.28007 1.31207 0.70630 0.93863 0.82619 1.21641 0.88620 0.99960 1.03967 1.21207 0.96228 0.98465 0.94342 1.21470 0.98186 0.98555 0.94156 1.21180 0.90695 0.97474 1.01728 1.22963 0.97562 0.98936 0.87720 0.93064 0.91959 0.92286 0.91206 0.92833 0.92631 0.92307 0.89484 0.91226 0.89752 0.89531 0.88769 0.88464 0.87565 0.81609 0.82039 0.82437 0.83226 0.82243 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -1.92 8.18 37.16 0.30 -1.61 16 2 C -0.11 -1.40 3.12 -90.62 -0.28 -1.68 16 3 C -0.14 -1.39 9.19 37.16 0.34 -1.05 16 4 C 0.11 1.73 4.70 -4.04 -0.02 1.71 16 5 N -0.60 -11.64 2.28 -175.06 -0.40 -12.04 16 6 C 0.23 5.19 5.10 -5.19 -0.03 5.17 16 7 C 0.04 1.03 7.94 -156.73 -1.24 -0.22 16 8 N -0.37 -11.72 12.43 32.44 0.40 -11.32 16 9 N -0.20 -6.70 13.47 60.35 0.81 -5.89 16 10 N -0.20 -6.54 13.47 60.35 0.81 -5.73 16 11 N -0.39 -11.64 12.43 32.44 0.40 -11.23 16 12 C 0.52 10.41 7.55 -10.98 -0.08 10.33 16 13 O -0.51 -12.80 15.00 -8.79 -0.13 -12.94 16 14 C -0.15 -2.28 3.95 -27.88 -0.11 -2.39 16 15 C 0.12 1.91 3.12 -27.98 -0.09 1.82 16 16 O -0.35 -6.82 13.93 -63.50 -0.88 -7.71 16 17 O -0.60 -10.80 18.54 -56.57 -1.05 -11.85 16 18 C 0.23 2.64 10.28 -38.81 -0.40 2.25 16 19 C -0.12 -0.87 10.09 -39.33 -0.40 -1.27 16 20 C -0.08 -0.33 10.04 -39.59 -0.40 -0.73 16 21 C -0.11 -0.43 10.04 -39.48 -0.40 -0.83 16 22 C -0.09 -0.61 10.04 -39.63 -0.40 -1.01 16 23 C -0.07 -0.75 5.57 -104.36 -0.58 -1.33 16 24 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 25 H 0.06 0.90 5.89 -51.93 -0.31 0.59 16 26 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 27 H 0.07 0.88 7.30 -51.93 -0.38 0.50 16 28 H 0.05 0.46 8.14 -51.93 -0.42 0.03 16 29 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 30 H 0.06 0.57 8.14 -51.93 -0.42 0.15 16 31 H 0.09 1.46 8.07 -51.93 -0.42 1.04 16 32 H 0.07 0.90 6.44 -51.93 -0.33 0.57 16 33 H 0.08 1.69 5.98 -51.93 -0.31 1.37 16 34 H 0.09 2.05 7.42 -51.93 -0.39 1.67 16 35 H 0.09 1.13 7.40 -51.93 -0.38 0.74 16 36 H 0.10 1.27 7.26 -51.93 -0.38 0.89 16 37 H 0.11 1.78 7.95 -51.93 -0.41 1.37 16 38 H 0.35 5.52 9.30 45.56 0.42 5.95 16 39 H 0.16 0.92 8.06 -52.49 -0.42 0.49 16 40 H 0.16 0.11 8.06 -52.48 -0.42 -0.32 16 41 H 0.15 0.18 8.06 -52.48 -0.42 -0.25 16 42 H 0.16 0.78 8.06 -52.49 -0.42 0.36 16 LS Contribution 356.42 15.07 5.37 5.37 Total: -1.00 -43.32 356.42 -5.13 -48.45 By element: Atomic # 1 Polarization: 22.41 SS G_CDS: -6.69 Total: 15.72 kcal Atomic # 6 Polarization: 12.93 SS G_CDS: -3.78 Total: 9.15 kcal Atomic # 7 Polarization: -48.24 SS G_CDS: 2.03 Total: -46.21 kcal Atomic # 8 Polarization: -30.43 SS G_CDS: -2.07 Total: -32.49 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -43.32 -5.13 -48.45 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. REAL300019861490.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 211.685 kcal (2) G-P(sol) polarization free energy of solvation -43.321 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.365 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.128 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.449 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.236 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.41 seconds