Wall clock time and date at job start Tue Jan 14 2020 11:24:06 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 1.52993 * 1 3 3 C 1.53199 * 109.58790 * 2 1 4 4 C 1.53038 * 109.31571 * 174.41803 * 3 2 1 5 5 C 1.53042 * 109.53878 * 298.63787 * 4 3 2 6 6 C 1.50700 * 109.49803 * 181.34892 * 5 4 3 7 7 O 1.21916 * 120.00001 * 140.00150 * 6 5 4 8 8 O 1.21925 * 119.99757 * 319.99320 * 6 5 4 9 9 C 1.52759 * 109.38466 * 61.23574 * 5 4 3 10 10 N 1.46920 * 109.01187 * 305.59117 * 9 5 4 11 11 C 1.34779 * 120.63220 * 233.58859 * 10 9 5 12 12 O 1.21581 * 120.00164 * 185.86126 * 11 10 9 13 13 N 1.34776 * 119.99737 * 5.84915 * 11 10 9 14 14 C 1.39188 * 119.99743 * 174.72596 * 13 11 10 15 15 C 1.35161 * 120.00772 * 34.13712 * 14 13 11 16 16 C 1.40126 * 122.27751 * 179.82340 * 15 14 13 17 17 C 1.34681 * 122.50383 * 0.44478 * 16 15 14 18 18 C 1.47638 * 120.35401 * 359.78534 * 17 16 15 19 19 C 1.48117 * 117.49830 * 0.02619 * 18 17 16 20 20 N 1.32249 * 116.67565 * 179.97438 * 19 18 17 21 Xx 1.67120 * 100.49797 * 0.02562 * 20 19 18 22 21 N 1.32730 * 125.97228 * 179.97438 * 18 17 16 23 22 H 1.09000 * 109.47513 * 294.46072 * 1 2 3 24 23 H 1.09005 * 109.46920 * 54.46357 * 1 2 3 25 24 H 1.09005 * 109.47115 * 174.45924 * 1 2 3 26 25 H 1.08993 * 109.59149 * 239.57012 * 2 1 3 27 26 H 1.08995 * 109.49442 * 294.37217 * 3 2 1 28 27 H 1.08997 * 109.49463 * 54.46784 * 3 2 1 29 28 H 1.09004 * 109.45596 * 58.64805 * 4 3 2 30 29 H 1.08989 * 109.46130 * 178.61231 * 4 3 2 31 30 H 1.09004 * 109.49422 * 301.41434 * 5 4 3 32 31 H 1.09005 * 109.50820 * 185.70697 * 9 5 4 33 32 H 1.09003 * 109.43218 * 65.42505 * 9 5 4 34 33 H 0.96996 * 120.00168 * 354.45768 * 13 11 10 35 34 H 1.07997 * 118.86748 * 0.02562 * 15 14 13 36 35 H 1.07999 * 118.74927 * 180.25232 * 16 15 14 37 36 H 1.08000 * 119.81769 * 179.81349 * 17 16 15 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 1.5299 0.0000 0.0000 3 6 2.0435 1.4433 0.0000 4 6 3.5674 1.4384 0.1405 5 6 3.9568 0.7871 1.4696 6 6 5.4559 0.8125 1.6220 7 8 5.9541 1.0562 2.7077 8 8 6.1704 0.5891 0.6596 9 6 3.4643 -0.6588 1.4892 10 7 2.0225 -0.6772 1.2073 11 6 1.1672 -1.2985 2.0434 12 8 -0.0075 -1.3993 1.7468 13 7 1.6143 -1.8082 3.2082 14 6 0.7148 -2.3517 4.1208 15 6 -0.3866 -2.9995 3.6803 16 6 -1.3211 -3.5676 4.5564 17 6 -1.1920 -3.5004 5.8953 18 6 -0.0327 -2.8143 6.4995 19 6 0.9621 -2.2144 5.5807 20 7 1.9936 -1.6035 6.1392 21 7 0.2046 -2.6818 7.7987 22 1 -0.3634 0.4255 0.9354 23 1 -0.3633 0.5973 -0.8363 24 1 -0.3633 -1.0229 -0.0992 25 1 1.8954 -0.5201 -0.8854 26 1 1.7660 1.9282 -0.9359 27 1 1.6029 1.9862 0.8362 28 1 4.0061 0.8741 -0.6825 29 1 3.9377 2.4631 0.1160 30 1 3.4981 1.3362 2.2919 31 1 3.6502 -1.0934 2.4714 32 1 3.9928 -1.2323 0.7276 33 1 2.5632 -1.7998 3.4089 34 1 -0.5506 -3.0851 2.6163 35 1 -2.1792 -4.0761 4.1422 36 1 -1.9403 -3.9512 6.5303 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 REAL300013458631.mol2 37 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 11:24:06 Heat of formation + Delta-G solvation = 69.605484 kcal Electronic energy + Delta-G solvation = -24952.025874 eV Core-core repulsion = 21169.764400 eV Total energy + Delta-G solvation = -3782.261474 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.44 seconds Orbital eigenvalues (eV) -41.19993 -39.19489 -37.92013 -36.51651 -35.39175 -34.29925 -32.97199 -32.37838 -31.93062 -31.39764 -28.65609 -27.29922 -25.65602 -24.51063 -22.86051 -21.82996 -21.15835 -20.53122 -19.39037 -18.16867 -17.53997 -16.98730 -16.20463 -15.89154 -15.45646 -15.17411 -14.53696 -14.32869 -14.10077 -14.02043 -13.80066 -13.68860 -13.30961 -13.06057 -12.88198 -12.50592 -12.39751 -12.11975 -12.08338 -11.86346 -11.78299 -11.43717 -11.09399 -10.74697 -10.65279 -10.43627 -10.06680 -9.99086 -9.26686 -8.53153 -8.12574 -7.97979 -7.73716 -7.61964 -7.11585 -1.80111 -0.39254 1.50893 1.73492 2.31767 2.92089 3.29253 3.48384 3.75709 4.21953 4.38152 4.79981 4.88526 4.97005 5.07951 5.14772 5.34398 5.37243 5.44489 5.63573 5.65796 5.74024 5.77592 5.87985 5.96217 6.00614 6.03462 6.06736 6.12112 6.23581 6.30240 6.34057 6.43799 6.47455 6.64434 6.69052 6.73666 6.86192 6.92377 7.02689 7.70089 8.35536 10.44226 10.82689 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.018346 B = 0.005698 C = 0.004570 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1525.889222 B = 4912.583334 C = 6125.428285 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.137 4.137 2 C 0.159 3.841 3 C -0.132 4.132 4 C -0.096 4.096 5 C -0.168 4.168 6 C 0.499 3.501 7 O -0.695 6.695 8 O -0.690 6.690 9 C 0.129 3.871 10 N -0.608 5.608 11 C 0.709 3.291 12 O -0.566 6.566 13 N -0.672 5.672 14 C 0.227 3.773 15 C -0.127 4.127 16 C -0.031 4.031 17 C -0.105 4.105 18 C 0.179 3.821 19 C 0.152 3.848 20 N -0.331 5.331 21 N -0.332 5.332 22 H 0.064 0.936 23 H 0.044 0.956 24 H 0.079 0.921 25 H 0.076 0.924 26 H 0.072 0.928 27 H 0.062 0.938 28 H 0.071 0.929 29 H 0.059 0.941 30 H 0.064 0.936 31 H 0.068 0.932 32 H 0.081 0.919 33 H 0.415 0.585 34 H 0.169 0.831 35 H 0.150 0.850 36 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.897 -9.840 -1.541 22.251 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 -0.194 4.194 2 C 0.056 3.944 3 C -0.170 4.170 4 C -0.133 4.133 5 C -0.190 4.190 6 C 0.333 3.667 7 O -0.610 6.610 8 O -0.606 6.606 9 C 0.007 3.993 10 N -0.343 5.343 11 C 0.412 3.588 12 O -0.444 6.444 13 N -0.321 5.321 14 C 0.122 3.878 15 C -0.155 4.155 16 C -0.055 4.055 17 C -0.130 4.130 18 C -0.053 4.053 19 C -0.084 4.084 20 N -0.086 5.086 21 N -0.088 5.088 22 H 0.083 0.917 23 H 0.063 0.937 24 H 0.098 0.902 25 H 0.093 0.907 26 H 0.091 0.909 27 H 0.081 0.919 28 H 0.089 0.911 29 H 0.078 0.922 30 H 0.083 0.917 31 H 0.087 0.913 32 H 0.099 0.901 33 H 0.256 0.744 34 H 0.186 0.814 35 H 0.168 0.832 36 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -18.710 -8.917 0.376 20.730 hybrid contribution -0.073 0.007 -0.329 0.337 sum -18.784 -8.910 0.048 20.790 Atomic orbital electron populations 1.22218 0.92621 1.03318 1.01227 1.21249 0.95357 0.92511 0.85256 1.22093 0.97542 0.95384 1.02009 1.21265 0.92954 1.01176 0.97945 1.22709 1.04449 0.94200 0.97677 1.18017 0.85630 0.77221 0.85860 1.90663 1.76614 1.60662 1.33083 1.90633 1.63366 1.61108 1.45500 1.21528 0.78054 0.98908 1.00798 1.47640 1.07396 1.54866 1.24419 1.15793 0.84982 0.78384 0.79593 1.90915 1.15333 1.63713 1.74431 1.42968 1.10694 1.61556 1.16886 1.17423 0.93741 0.96191 0.80460 1.21009 0.94200 0.97313 1.02930 1.20874 0.97909 0.94359 0.92352 1.21750 0.90871 1.04802 0.95586 1.26069 0.90108 0.95798 0.93340 1.25541 0.92268 0.99074 0.91530 1.87945 1.07387 0.97278 1.15996 1.87962 1.16848 0.98478 1.05481 0.91718 0.93722 0.90245 0.90653 0.90925 0.91948 0.91069 0.92200 0.91729 0.91332 0.90109 0.74430 0.81366 0.83250 0.82057 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.14 -1.78 7.61 37.15 0.28 -1.50 16 2 C 0.16 2.33 3.50 -67.60 -0.24 2.09 16 3 C -0.13 -2.04 5.37 -26.61 -0.14 -2.18 16 4 C -0.10 -1.92 4.87 -26.69 -0.13 -2.05 16 5 C -0.17 -3.96 2.71 -91.87 -0.25 -4.21 16 6 C 0.50 15.64 7.00 36.01 0.25 15.89 16 7 O -0.69 -24.58 18.00 -20.22 -0.36 -24.94 16 8 O -0.69 -23.37 17.31 -20.23 -0.35 -23.72 16 9 C 0.13 2.50 5.67 -3.94 -0.02 2.48 16 10 N -0.61 -9.85 2.98 -171.17 -0.51 -10.36 16 11 C 0.71 10.81 7.93 -86.92 -0.69 10.12 16 12 O -0.57 -8.43 9.23 5.29 0.05 -8.38 16 13 N -0.67 -9.63 5.25 -12.63 -0.07 -9.69 16 14 C 0.23 2.87 6.53 -81.29 -0.53 2.34 16 15 C -0.13 -1.22 8.56 -39.97 -0.34 -1.56 16 16 C -0.03 -0.20 9.83 -40.13 -0.39 -0.59 16 17 C -0.10 -0.77 10.27 -37.01 -0.38 -1.15 16 18 C 0.18 2.21 7.36 -79.59 -0.59 1.62 16 19 C 0.15 2.17 7.34 -79.31 -0.58 1.59 16 20 N -0.33 -5.86 19.00 35.14 0.67 -5.19 16 21 N -0.33 -4.93 19.05 34.97 0.67 -4.26 16 22 H 0.06 0.94 6.93 -51.93 -0.36 0.58 16 23 H 0.04 0.50 8.14 -51.93 -0.42 0.07 16 24 H 0.08 1.06 6.56 -51.93 -0.34 0.72 16 25 H 0.08 1.04 8.14 -51.93 -0.42 0.62 16 26 H 0.07 0.94 8.14 -51.93 -0.42 0.52 16 27 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 28 H 0.07 1.47 7.92 -51.93 -0.41 1.06 16 29 H 0.06 1.24 8.14 -51.94 -0.42 0.82 16 30 H 0.06 1.55 8.14 -51.93 -0.42 1.13 16 31 H 0.07 1.29 5.57 -51.93 -0.29 1.00 16 32 H 0.08 1.58 8.14 -51.93 -0.42 1.16 16 33 H 0.42 6.22 6.28 -40.82 -0.26 5.97 16 34 H 0.17 1.67 5.94 -52.49 -0.31 1.36 16 35 H 0.15 0.39 8.06 -52.49 -0.42 -0.03 16 36 H 0.16 0.70 8.06 -52.49 -0.42 0.28 16 LS Contribution 297.68 15.07 4.49 4.49 Total: -1.00 -38.41 297.68 -4.95 -43.35 By element: Atomic # 1 Polarization: 21.58 SS G_CDS: -5.77 Total: 15.81 kcal Atomic # 6 Polarization: 26.65 SS G_CDS: -3.75 Total: 22.89 kcal Atomic # 7 Polarization: -30.27 SS G_CDS: 0.76 Total: -29.51 kcal Atomic # 8 Polarization: -56.37 SS G_CDS: -0.67 Total: -57.03 kcal Total LS contribution 4.49 Total: 4.49 kcal Total: -38.41 -4.95 -43.35 kcal The number of atoms in the molecule is 36 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. REAL300013458631.mol2 37 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 112.960 kcal (2) G-P(sol) polarization free energy of solvation -38.407 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 74.553 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.947 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.354 kcal (6) G-S(sol) free energy of system = (1) + (5) 69.605 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.45 seconds