Wall clock time and date at job start Tue Jan 14 2020 11:02:56 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 1.53002 * 1 3 3 C 1.53001 * 109.47090 * 2 1 4 4 C 1.53001 * 109.47143 * 119.99994 * 2 1 3 5 5 N 1.46499 * 109.47154 * 300.00133 * 4 2 1 6 6 C 1.34775 * 119.99934 * 179.97438 * 5 4 2 7 7 O 1.21582 * 119.99786 * 0.02562 * 6 5 4 8 8 N 1.34769 * 119.99995 * 179.97438 * 6 5 4 9 9 C 1.39186 * 120.00048 * 185.67844 * 8 6 5 10 10 C 1.35159 * 120.00780 * 25.09454 * 9 8 6 11 11 C 1.40131 * 122.28249 * 180.02562 * 10 9 8 12 12 C 1.34671 * 122.50348 * 359.97438 * 11 10 9 13 13 C 1.47643 * 120.35127 * 0.02562 * 12 11 10 14 14 C 1.48119 * 117.50484 * 359.72655 * 13 12 11 15 15 N 1.32245 * 116.67309 * 179.68236 * 14 13 12 16 Xx 1.67117 * 100.50324 * 0.45181 * 15 14 13 17 16 N 1.32734 * 125.96775 * 179.97438 * 13 12 11 18 17 C 1.50701 * 109.47097 * 240.00041 * 2 1 3 19 18 O 1.21918 * 120.00320 * 239.99960 * 18 2 1 20 19 O 1.21922 * 119.99990 * 60.00272 * 18 2 1 21 20 H 1.08995 * 109.46691 * 299.99988 * 1 2 3 22 21 H 1.09005 * 109.46805 * 60.00064 * 1 2 3 23 22 H 1.09001 * 109.47079 * 179.97438 * 1 2 3 24 23 H 1.09001 * 109.46744 * 180.02562 * 3 2 1 25 24 H 1.08995 * 109.47325 * 299.99727 * 3 2 1 26 25 H 1.08996 * 109.46880 * 60.00155 * 3 2 1 27 26 H 1.09001 * 109.47122 * 179.97438 * 4 2 1 28 27 H 1.09009 * 109.46743 * 59.99895 * 4 2 1 29 28 H 0.96996 * 119.99533 * 0.02562 * 5 4 2 30 29 H 0.97002 * 120.00215 * 5.68438 * 8 6 5 31 30 H 1.08001 * 118.86453 * 359.97305 * 10 9 8 32 31 H 1.07998 * 118.74507 * 179.97438 * 11 10 9 33 32 H 1.07991 * 119.82657 * 179.97438 * 12 11 10 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 -0.7212 1.2492 5 7 1.5517 -0.0307 2.4454 6 6 1.8769 -0.4914 3.6695 7 8 2.5759 -1.4800 3.7810 8 7 1.4280 0.1441 4.7699 9 6 1.8585 -0.2590 6.0306 10 6 3.0448 -0.8916 6.1696 11 6 3.5241 -1.3183 7.4153 12 6 2.8380 -1.1280 8.5585 13 6 1.5275 -0.4483 8.5377 14 6 1.0159 0.0112 7.2258 15 7 -0.1621 0.6120 7.2254 16 7 0.7595 -0.2035 9.5923 17 6 2.0324 -0.7104 -1.2305 18 8 2.7333 -1.7017 -1.1187 19 8 1.7378 -0.2938 -2.3378 20 1 -0.3632 0.5138 0.8900 21 1 -0.3633 0.5139 -0.8900 22 1 -0.3633 -1.0277 -0.0005 23 1 3.1300 1.4424 -0.0005 24 1 1.6768 1.9563 -0.8900 25 1 1.6767 1.9563 0.8900 26 1 3.1300 -0.7216 1.2490 27 1 1.6766 -1.7490 1.2492 28 1 0.9937 0.7577 2.3563 29 1 0.8049 0.8825 4.6833 30 1 3.6439 -1.0753 5.2899 31 1 4.4800 -1.8189 7.4603 32 1 3.2482 -1.4751 9.4952 RHF calculation, no. of doubly occupied orbitals= 50 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 REAL300013458589.mol2 33 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 11:02:56 Heat of formation + Delta-G solvation = 49.425167 kcal Electronic energy + Delta-G solvation = -20802.158682 eV Core-core repulsion = 17302.785883 eV Total energy + Delta-G solvation = -3499.372799 eV No. of doubly occupied orbitals = 50 Molecular weight (most abundant/longest-lived isotopes) = 261.113 amu Computer time = 2.61 seconds Orbital eigenvalues (eV) -40.90168 -38.90845 -37.95841 -35.63781 -35.03666 -34.35415 -32.69976 -32.31469 -31.64628 -28.77288 -26.61653 -26.14486 -25.37462 -22.66440 -21.33877 -20.94152 -20.25550 -18.73623 -17.52759 -16.60028 -16.19110 -15.87494 -15.41457 -15.08454 -14.51935 -14.17693 -14.08585 -13.96504 -13.76276 -13.23904 -12.95263 -12.69924 -12.55609 -12.51296 -12.19343 -11.72899 -11.47400 -11.45589 -11.19857 -11.09505 -10.30495 -10.23691 -10.05989 -10.01618 -8.84134 -8.27875 -8.03441 -7.67813 -7.55601 -7.06326 -1.96611 -0.51637 1.35285 1.68324 2.28661 2.89002 3.28937 3.49398 4.05749 4.10439 4.27742 4.76838 4.86757 5.24237 5.25951 5.46551 5.58252 5.64365 5.67279 5.89188 5.98137 6.06296 6.12194 6.18579 6.20853 6.33036 6.42763 6.46155 6.58059 6.61357 6.62819 6.73266 6.95680 7.06548 7.07758 7.80888 8.39050 10.49902 10.88039 Molecular weight = 261.11amu Principal moments of inertia in cm(-1) A = 0.041618 B = 0.004496 C = 0.004203 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 672.630122 B = 6226.718460 C = 6660.055523 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.120 4.120 2 C -0.150 4.150 3 C -0.119 4.119 4 C 0.166 3.834 5 N -0.724 5.724 6 C 0.699 3.301 7 O -0.558 6.558 8 N -0.668 5.668 9 C 0.245 3.755 10 C -0.164 4.164 11 C 0.001 3.999 12 C -0.133 4.133 13 C 0.196 3.804 14 C 0.144 3.856 15 N -0.383 5.383 16 N -0.293 5.293 17 C 0.508 3.492 18 O -0.691 6.691 19 O -0.690 6.690 20 H 0.035 0.965 21 H 0.061 0.939 22 H 0.049 0.951 23 H 0.049 0.951 24 H 0.061 0.939 25 H 0.036 0.964 26 H 0.073 0.927 27 H 0.072 0.928 28 H 0.395 0.605 29 H 0.412 0.588 30 H 0.174 0.826 31 H 0.153 0.847 32 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.165 3.594 20.070 20.504 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 -0.177 4.177 2 C -0.153 4.153 3 C -0.177 4.177 4 C 0.044 3.956 5 N -0.379 5.379 6 C 0.399 3.601 7 O -0.434 6.434 8 N -0.312 5.312 9 C 0.138 3.862 10 C -0.191 4.191 11 C -0.023 4.023 12 C -0.159 4.159 13 C -0.032 4.032 14 C -0.090 4.090 15 N -0.141 5.141 16 N -0.050 5.050 17 C 0.342 3.658 18 O -0.606 6.606 19 O -0.606 6.606 20 H 0.054 0.946 21 H 0.080 0.920 22 H 0.068 0.932 23 H 0.068 0.932 24 H 0.080 0.920 25 H 0.055 0.945 26 H 0.092 0.908 27 H 0.090 0.910 28 H 0.230 0.770 29 H 0.248 0.752 30 H 0.191 0.809 31 H 0.171 0.829 32 H 0.180 0.820 Dipole moment (debyes) X Y Z Total from point charges 0.625 3.509 20.854 21.156 hybrid contribution -0.257 0.657 -0.039 0.706 sum 0.368 4.166 20.815 21.231 Atomic orbital electron populations 1.21571 0.94652 1.01190 1.00327 1.22166 0.96568 0.97491 0.99109 1.21564 1.00634 0.95148 1.00331 1.21266 0.99325 0.95443 0.79552 1.45625 1.55051 1.32779 1.04406 1.15892 0.81159 0.82768 0.80261 1.90908 1.41484 1.26139 1.84893 1.42640 1.49511 1.36263 1.02824 1.17587 0.89461 0.98874 0.80237 1.21127 0.95235 1.02681 1.00072 1.20947 0.98851 0.91756 0.90748 1.21626 0.89819 1.03604 1.00822 1.26569 0.95361 0.88593 0.92722 1.24726 0.96166 0.98979 0.89080 1.87843 1.05157 1.00026 1.21071 1.87964 0.99445 1.22283 0.95347 1.17822 0.79630 0.82790 0.85533 1.90659 1.47390 1.32642 1.89939 1.90634 1.67989 1.73580 1.28385 0.94557 0.92012 0.93232 0.93182 0.92041 0.94528 0.90841 0.90977 0.76952 0.75188 0.80883 0.82936 0.81955 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 -0.12 -2.36 8.21 37.16 0.31 -2.06 16 2 C -0.15 -3.39 0.70 -155.66 -0.11 -3.50 16 3 C -0.12 -2.31 8.21 37.16 0.31 -2.00 16 4 C 0.17 3.42 3.85 -4.04 -0.02 3.40 16 5 N -0.72 -11.06 4.96 -65.23 -0.32 -11.38 16 6 C 0.70 10.39 8.33 -86.93 -0.72 9.66 16 7 O -0.56 -9.88 13.49 5.29 0.07 -9.81 16 8 N -0.67 -7.78 5.36 -12.63 -0.07 -7.85 16 9 C 0.24 2.74 6.64 -81.29 -0.54 2.20 16 10 C -0.16 -1.58 8.58 -39.97 -0.34 -1.93 16 11 C 0.00 0.00 9.83 -40.13 -0.39 -0.39 16 12 C -0.13 -0.86 10.27 -37.01 -0.38 -1.24 16 13 C 0.20 2.08 7.36 -79.58 -0.59 1.50 16 14 C 0.14 1.74 7.33 -79.31 -0.58 1.16 16 15 N -0.38 -5.46 18.95 35.14 0.67 -4.80 16 16 N -0.29 -3.70 19.05 34.97 0.67 -3.03 16 17 C 0.51 15.73 6.72 36.01 0.24 15.97 16 18 O -0.69 -23.56 16.88 -20.22 -0.34 -23.90 16 19 O -0.69 -23.57 17.67 -20.23 -0.36 -23.93 16 20 H 0.04 0.56 6.86 -51.93 -0.36 0.20 16 21 H 0.06 1.27 8.09 -51.93 -0.42 0.85 16 22 H 0.05 1.00 8.14 -51.93 -0.42 0.58 16 23 H 0.05 0.98 8.14 -51.93 -0.42 0.56 16 24 H 0.06 1.25 8.09 -51.93 -0.42 0.83 16 25 H 0.04 0.54 6.86 -51.93 -0.36 0.19 16 26 H 0.07 1.63 8.10 -51.93 -0.42 1.21 16 27 H 0.07 1.64 8.10 -51.92 -0.42 1.22 16 28 H 0.40 5.00 6.18 -40.82 -0.25 4.75 16 29 H 0.41 4.02 8.77 -40.82 -0.36 3.66 16 30 H 0.17 1.97 5.60 -52.49 -0.29 1.68 16 31 H 0.15 0.43 8.06 -52.49 -0.42 0.01 16 32 H 0.16 0.58 8.06 -52.49 -0.42 0.16 16 LS Contribution 281.45 15.07 4.24 4.24 Total: -1.00 -38.54 281.45 -3.26 -41.80 By element: Atomic # 1 Polarization: 20.88 SS G_CDS: -4.99 Total: 15.89 kcal Atomic # 6 Polarization: 25.59 SS G_CDS: -2.82 Total: 22.77 kcal Atomic # 7 Polarization: -28.00 SS G_CDS: 0.94 Total: -27.06 kcal Atomic # 8 Polarization: -57.01 SS G_CDS: -0.63 Total: -57.64 kcal Total LS contribution 4.24 Total: 4.24 kcal Total: -38.54 -3.26 -41.80 kcal The number of atoms in the molecule is 32 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. REAL300013458589.mol2 33 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 91.222 kcal (2) G-P(sol) polarization free energy of solvation -38.542 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 52.681 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.255 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.797 kcal (6) G-S(sol) free energy of system = (1) + (5) 49.425 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.62 seconds