Wall clock time and date at job start Tue Jan 14 2020 11:12:21 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 1.53195 * 109.49862 * 2 1 4 4 N 1.46928 * 108.77587 * 185.41418 * 3 2 1 5 5 C 1.34770 * 120.63037 * 233.58511 * 4 3 2 6 6 O 1.21587 * 120.00198 * 5.20473 * 5 4 3 7 7 N 1.34778 * 119.99854 * 185.19991 * 5 4 3 8 8 C 1.39190 * 120.00004 * 185.76953 * 7 5 4 9 9 C 1.35170 * 120.00931 * 25.09093 * 8 7 5 10 10 C 1.40124 * 122.28003 * 179.73164 * 9 8 7 11 11 C 1.34669 * 122.50426 * 0.26873 * 10 9 8 12 12 C 1.47648 * 120.35262 * 0.02562 * 11 10 9 13 13 C 1.48112 * 117.49980 * 0.02562 * 12 11 10 14 14 N 1.32249 * 116.67584 * 179.97438 * 13 12 11 15 Xx 1.67120 * 100.49854 * 0.02562 * 14 13 12 16 15 N 1.32738 * 125.97243 * 179.97438 * 12 11 10 17 16 C 1.46925 * 118.73911 * 53.86390 * 4 3 2 18 17 C 1.53628 * 108.54234 * 306.09433 * 17 4 3 19 18 C 1.53042 * 109.49554 * 240.16446 * 2 1 3 20 19 C 1.50695 * 109.46077 * 301.32151 * 19 2 1 21 20 O 1.21926 * 119.99950 * 140.00032 * 20 19 2 22 21 O 1.21920 * 120.00383 * 320.00120 * 20 19 2 23 22 H 1.09004 * 109.47360 * 59.99811 * 1 2 3 24 23 H 1.09001 * 109.47280 * 179.97438 * 1 2 3 25 24 H 1.09004 * 109.47417 * 300.00134 * 1 2 3 26 25 H 1.08996 * 109.49876 * 120.06794 * 2 1 3 27 26 H 1.08994 * 109.58280 * 65.62765 * 3 2 1 28 27 H 1.08997 * 109.58457 * 305.20130 * 3 2 1 29 28 H 0.96999 * 120.00308 * 5.77110 * 7 5 4 30 29 H 1.08004 * 118.86074 * 359.97438 * 9 8 7 31 30 H 1.07995 * 118.74532 * 180.29280 * 10 9 8 32 31 H 1.07997 * 119.82405 * 180.02562 * 11 10 9 33 32 H 1.08998 * 109.58929 * 65.92263 * 17 4 3 34 33 H 1.08997 * 109.59131 * 186.35616 * 17 4 3 35 34 H 1.09001 * 109.63255 * 294.86586 * 18 17 4 36 35 H 1.08994 * 109.43306 * 174.72369 * 18 17 4 37 36 H 1.08998 * 109.46371 * 61.29996 * 19 2 1 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 2.0413 1.4441 0.0000 4 7 3.5046 1.4276 -0.1313 5 6 4.2811 2.0786 0.7574 6 8 3.7793 2.6072 1.7306 7 7 5.6138 2.1435 0.5672 8 6 6.4292 2.7100 1.5428 9 6 6.0256 2.7306 2.8327 10 6 6.8103 3.2834 3.8535 11 6 8.0161 3.8361 3.6207 12 6 8.5647 3.8801 2.2506 13 6 7.7412 3.2990 1.1653 14 7 8.2479 3.3475 -0.0553 15 7 9.7350 4.3960 1.8956 16 6 4.1050 0.6932 -1.2532 17 6 3.5708 -0.7471 -1.2361 18 6 2.0407 -0.7178 -1.2515 19 6 1.5120 -2.1288 -1.2720 20 8 1.1381 -2.6245 -2.3213 21 8 1.4580 -2.7747 -0.2393 22 1 -0.3634 0.5139 -0.8900 23 1 -0.3634 -1.0277 -0.0005 24 1 -0.3634 0.5139 0.8900 25 1 1.8937 -0.5148 0.8892 26 1 1.7637 1.9299 0.9354 27 1 1.6052 1.9861 -0.8391 28 1 6.0048 1.7956 -0.2494 29 1 5.0668 2.3027 3.0858 30 1 6.4339 3.2651 4.8656 31 1 8.5848 4.2495 4.4405 32 1 3.8338 1.1752 -2.1925 33 1 5.1896 0.6833 -1.1450 34 1 3.9158 -1.2550 -0.3355 35 1 3.9333 -1.2788 -2.1158 36 1 1.6967 -0.1881 -2.1398 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 REAL300013458608.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 11:12:21 Heat of formation + Delta-G solvation = 56.218609 kcal Electronic energy + Delta-G solvation = -24525.876402 eV Core-core repulsion = 20743.034429 eV Total energy + Delta-G solvation = -3782.841973 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.59 seconds Orbital eigenvalues (eV) -41.18324 -39.22087 -38.12520 -36.33021 -35.44173 -34.41627 -33.38070 -32.15872 -31.81665 -31.43353 -28.87011 -26.51035 -25.97416 -25.25869 -22.32890 -21.95217 -21.37189 -20.17316 -19.40969 -18.65152 -17.54760 -17.07237 -16.26853 -15.92349 -15.54909 -15.26847 -14.54886 -14.35167 -14.17842 -14.09291 -13.98702 -13.43220 -13.34918 -13.21148 -12.78517 -12.58840 -12.35267 -12.16135 -11.83156 -11.73458 -11.68210 -11.56317 -11.12561 -11.06081 -10.52412 -10.31380 -10.11861 -9.90463 -9.68167 -8.71708 -8.29518 -8.06378 -7.62048 -7.50494 -6.96325 -1.98950 -0.54678 1.31831 1.65588 2.17981 2.77336 3.21455 3.38068 3.59746 4.07269 4.24245 4.70687 4.78304 4.86447 5.10785 5.21104 5.27404 5.40267 5.49366 5.51383 5.57831 5.60622 5.81051 5.85533 5.88212 5.95559 6.04688 6.12531 6.17299 6.24059 6.32914 6.38976 6.46634 6.58040 6.68818 6.74273 6.87749 6.93820 7.05741 7.16215 7.55776 8.20152 10.57448 10.96489 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.029939 B = 0.004140 C = 0.003910 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 935.011164 B = 6762.427989 C = 7159.116710 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.082 4.082 3 C 0.131 3.869 4 N -0.608 5.608 5 C 0.708 3.292 6 O -0.565 6.565 7 N -0.667 5.667 8 C 0.243 3.757 9 C -0.162 4.162 10 C -0.001 4.001 11 C -0.131 4.131 12 C 0.196 3.804 13 C 0.145 3.855 14 N -0.381 5.381 15 N -0.291 5.291 16 C 0.107 3.893 17 C -0.111 4.111 18 C -0.151 4.151 19 C 0.501 3.499 20 O -0.703 6.703 21 O -0.694 6.694 22 H 0.047 0.953 23 H 0.070 0.930 24 H 0.047 0.953 25 H 0.080 0.920 26 H 0.093 0.907 27 H 0.066 0.934 28 H 0.414 0.586 29 H 0.173 0.827 30 H 0.153 0.847 31 H 0.164 0.836 32 H 0.075 0.925 33 H 0.069 0.931 34 H 0.068 0.932 35 H 0.073 0.927 36 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.021 14.788 10.216 20.578 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 -0.196 4.196 2 C -0.101 4.101 3 C 0.009 3.991 4 N -0.342 5.342 5 C 0.411 3.589 6 O -0.442 6.442 7 N -0.313 5.313 8 C 0.137 3.863 9 C -0.189 4.189 10 C -0.024 4.024 11 C -0.157 4.157 12 C -0.033 4.033 13 C -0.089 4.089 14 N -0.138 5.138 15 N -0.049 5.049 16 C -0.016 4.016 17 C -0.150 4.150 18 C -0.172 4.172 19 C 0.337 3.663 20 O -0.619 6.619 21 O -0.610 6.610 22 H 0.066 0.934 23 H 0.089 0.911 24 H 0.066 0.934 25 H 0.098 0.902 26 H 0.111 0.889 27 H 0.084 0.916 28 H 0.253 0.747 29 H 0.190 0.810 30 H 0.171 0.829 31 H 0.181 0.819 32 H 0.093 0.907 33 H 0.087 0.913 34 H 0.087 0.913 35 H 0.092 0.908 36 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 11.369 15.376 8.932 21.106 hybrid contribution -0.058 0.009 -0.132 0.144 sum 11.311 15.385 8.801 21.026 Atomic orbital electron populations 1.21686 0.94705 1.03104 1.00127 1.21226 0.95994 0.92923 0.99969 1.21865 0.75896 0.98521 1.02808 1.47406 1.07550 1.51633 1.27646 1.15658 0.79880 0.79908 0.83473 1.90864 1.72318 1.51408 1.29625 1.42753 1.06026 1.60326 1.22189 1.17591 0.86440 0.93855 0.88449 1.21103 1.03597 1.04430 0.89818 1.20934 0.91369 0.89900 1.00233 1.21634 0.97965 1.09352 0.86728 1.26563 0.94122 0.88345 0.94277 1.24688 0.94391 0.97479 0.92375 1.87852 1.12502 1.09297 1.04186 1.87970 1.05978 1.18160 0.92777 1.21974 0.96428 0.94123 0.89098 1.21737 0.96837 0.93505 1.02882 1.22422 0.94526 1.03757 0.96500 1.18020 0.77638 0.84778 0.85908 1.90634 1.59499 1.73924 1.37853 1.90617 1.66039 1.65126 1.39262 0.93419 0.91088 0.93394 0.90193 0.88876 0.91568 0.74684 0.80972 0.82933 0.81916 0.90691 0.91300 0.91278 0.90812 0.91947 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 89. 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 -2.67 8.92 37.15 0.33 -2.33 16 2 C -0.08 -1.63 2.12 -90.50 -0.19 -1.82 16 3 C 0.13 2.08 5.72 -3.71 -0.02 2.05 16 4 N -0.61 -9.07 2.97 -178.23 -0.53 -9.60 16 5 C 0.71 10.18 8.07 -86.92 -0.70 9.48 16 6 O -0.56 -8.94 12.92 5.29 0.07 -8.87 16 7 N -0.67 -8.09 5.21 -12.63 -0.07 -8.16 16 8 C 0.24 2.73 6.64 -81.29 -0.54 2.19 16 9 C -0.16 -1.52 8.58 -39.97 -0.34 -1.87 16 10 C 0.00 0.00 9.83 -40.14 -0.39 -0.40 16 11 C -0.13 -0.82 10.27 -37.01 -0.38 -1.20 16 12 C 0.20 2.06 7.36 -79.58 -0.59 1.47 16 13 C 0.14 1.75 7.33 -79.31 -0.58 1.17 16 14 N -0.38 -5.47 18.96 35.14 0.67 -4.81 16 15 N -0.29 -3.66 19.05 34.97 0.67 -2.99 16 16 C 0.11 1.50 6.37 -3.48 -0.02 1.48 16 17 C -0.11 -2.12 5.36 -26.38 -0.14 -2.26 16 18 C -0.15 -3.47 2.09 -91.73 -0.19 -3.66 16 19 C 0.50 15.60 5.83 36.00 0.21 15.81 16 20 O -0.70 -24.62 18.00 -20.23 -0.36 -24.99 16 21 O -0.69 -23.59 16.93 -20.23 -0.34 -23.93 16 22 H 0.05 0.84 8.14 -51.93 -0.42 0.42 16 23 H 0.07 1.65 6.91 -51.93 -0.36 1.29 16 24 H 0.05 0.77 8.14 -51.93 -0.42 0.34 16 25 H 0.08 1.77 7.92 -51.93 -0.41 1.36 16 26 H 0.09 1.44 6.99 -51.93 -0.36 1.07 16 27 H 0.07 0.96 8.14 -51.93 -0.42 0.54 16 28 H 0.41 4.59 6.35 -40.82 -0.26 4.33 16 29 H 0.17 1.88 5.61 -52.48 -0.29 1.59 16 30 H 0.15 0.37 8.06 -52.49 -0.42 -0.05 16 31 H 0.16 0.54 8.06 -52.49 -0.42 0.12 16 32 H 0.07 0.97 8.14 -51.93 -0.42 0.54 16 33 H 0.07 0.78 5.74 -51.93 -0.30 0.48 16 34 H 0.07 1.40 8.14 -51.93 -0.42 0.97 16 35 H 0.07 1.40 8.14 -51.93 -0.42 0.98 16 36 H 0.06 1.40 8.14 -51.93 -0.42 0.98 16 LS Contribution 301.15 15.07 4.54 4.54 Total: -1.00 -39.03 301.15 -4.71 -43.74 By element: Atomic # 1 Polarization: 20.75 SS G_CDS: -5.79 Total: 14.96 kcal Atomic # 6 Polarization: 23.66 SS G_CDS: -3.55 Total: 20.10 kcal Atomic # 7 Polarization: -26.29 SS G_CDS: 0.74 Total: -25.56 kcal Atomic # 8 Polarization: -57.15 SS G_CDS: -0.64 Total: -57.79 kcal Total LS contribution 4.54 Total: 4.54 kcal Total: -39.03 -4.71 -43.74 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. REAL300013458608.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 99.958 kcal (2) G-P(sol) polarization free energy of solvation -39.034 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 60.924 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.705 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.740 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.219 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.60 seconds