Wall clock time and date at job start Tue Jan 14 2020 11:11:52 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21925 * 1 3 3 O 1.21929 * 119.99448 * 2 1 4 4 C 1.50695 * 120.00648 * 180.02562 * 2 1 3 5 5 C 1.52997 * 110.01626 * 0.69974 * 4 2 1 6 6 N 1.46503 * 109.47414 * 58.60947 * 5 4 2 7 7 C 1.34771 * 120.00073 * 180.02562 * 6 5 4 8 8 O 1.21575 * 120.00402 * 359.97438 * 7 6 5 9 9 N 1.34779 * 119.99558 * 180.02562 * 7 6 5 10 10 C 1.39190 * 119.99429 * 185.67882 * 9 7 6 11 11 C 1.35160 * 120.01360 * 25.08044 * 10 9 7 12 12 C 1.40122 * 122.27966 * 180.02562 * 11 10 9 13 13 C 1.34676 * 122.50743 * 359.95503 * 12 11 10 14 14 C 1.47641 * 120.34694 * 0.02562 * 13 12 11 15 15 C 1.48106 * 117.50832 * 359.97438 * 14 13 12 16 16 N 1.32252 * 116.67686 * 179.97438 * 15 14 13 17 Xx 1.67112 * 100.49854 * 359.97438 * 16 15 14 18 17 N 1.32731 * 125.96061 * 179.97438 * 14 13 12 19 18 C 1.54268 * 110.07672 * 122.11675 * 4 2 1 20 19 C 1.54891 * 104.19412 * 95.69402 * 19 4 2 21 20 C 1.54896 * 102.74824 * 37.94781 * 20 19 4 22 21 C 1.53880 * 110.03344 * 239.30929 * 4 2 1 23 22 H 1.09003 * 109.47170 * 298.61151 * 5 4 2 24 23 H 1.09001 * 109.47513 * 178.61646 * 5 4 2 25 24 H 0.97005 * 119.99392 * 359.97438 * 6 5 4 26 25 H 0.96998 * 120.00280 * 5.66969 * 9 7 6 27 26 H 1.07998 * 118.85964 * 0.02562 * 11 10 9 28 27 H 1.08006 * 118.74609 * 179.97438 * 12 11 10 29 28 H 1.07995 * 119.82320 * 180.02562 * 13 12 11 30 29 H 1.08990 * 110.48767 * 214.37310 * 19 4 2 31 30 H 1.09001 * 110.48216 * 337.02007 * 19 4 2 32 31 H 1.08997 * 110.76304 * 279.63099 * 20 19 4 33 32 H 1.08998 * 110.75221 * 156.25483 * 20 19 4 34 33 H 1.09001 * 110.48499 * 203.37906 * 21 20 19 35 34 H 1.08999 * 110.48679 * 80.73343 * 21 20 19 36 35 H 1.09004 * 110.02774 * 359.94828 * 22 4 2 37 36 H 1.08996 * 110.03255 * 121.37924 * 22 4 2 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 1.0560 0.0000 4 6 1.9729 -1.3050 -0.0006 5 6 0.9900 -2.4773 -0.0187 6 7 0.1374 -2.3816 -1.2062 7 6 -0.8102 -3.3129 -1.4323 8 8 -0.9573 -4.2327 -0.6510 9 7 -1.5942 -3.2250 -2.5251 10 6 -2.6487 -4.1168 -2.6984 11 6 -3.2148 -4.7114 -1.6247 12 6 -4.2778 -5.6165 -1.7444 13 6 -4.8090 -5.9557 -2.9345 14 6 -4.2770 -5.3727 -4.1823 15 6 -3.1534 -4.4150 -4.0651 16 7 -2.6894 -3.9033 -5.1929 17 7 -4.7136 -5.6273 -5.4096 18 6 2.9048 -1.3778 -1.2278 19 6 4.2766 -0.8979 -0.6920 20 6 4.3243 -1.5161 0.7274 21 6 2.8755 -1.3930 1.2426 22 1 0.3699 -2.4455 0.8773 23 1 1.5440 -3.4157 -0.0438 24 1 0.2545 -1.6475 -1.8294 25 1 -1.4236 -2.5403 -3.1906 26 1 -2.8347 -4.4809 -0.6405 27 1 -4.6869 -6.0586 -0.8479 28 1 -5.6285 -6.6579 -2.9764 29 1 2.9751 -2.4022 -1.5932 30 1 2.5498 -0.7140 -2.0162 31 1 4.3122 0.1902 -0.6408 32 1 5.0884 -1.2836 -1.3087 33 1 5.0053 -0.9534 1.3659 34 1 4.6239 -2.5630 0.6777 35 1 2.7690 -0.4914 1.8458 36 1 2.6132 -2.2709 1.8330 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=WATER REAL300013458607.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 11:11:52 Heat of formation + Delta-G solvation = 11.670091 kcal Electronic energy + Delta-G solvation = -24353.599499 eV Core-core repulsion = 20568.825758 eV Total energy + Delta-G solvation = -3784.773741 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.29 seconds Orbital eigenvalues (eV) -41.95695 -40.75314 -39.50471 -37.72651 -36.39799 -35.77415 -35.08816 -34.49462 -32.93349 -30.98728 -29.66812 -29.31325 -26.68213 -25.64009 -23.16096 -22.75762 -22.08832 -21.68877 -21.04624 -19.56217 -19.00709 -18.23183 -17.13427 -17.12623 -16.60877 -16.47170 -16.12942 -15.83149 -15.60460 -15.25517 -15.12703 -14.91710 -14.83423 -14.57091 -14.03520 -13.93915 -13.69584 -13.32834 -12.96281 -12.60368 -12.54205 -12.00408 -11.93198 -11.88418 -11.79939 -11.63189 -11.39040 -11.32411 -11.02857 -10.15836 -10.15149 -10.01068 -9.26061 -9.21581 -8.85189 -2.82239 -1.31717 0.50733 0.96993 1.33747 1.88736 2.46770 2.63911 2.98900 3.16038 3.34459 3.54590 3.69763 3.75515 3.94605 4.10891 4.20960 4.30719 4.37036 4.50685 4.55141 4.60075 4.66040 4.75812 4.78540 4.84527 4.92271 5.01962 5.07287 5.12319 5.19678 5.23265 5.29894 5.34799 5.40660 5.44271 5.52247 5.59505 5.71665 5.84438 6.71101 7.25841 8.17765 8.51352 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.029523 B = 0.003931 C = 0.003857 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 948.182618 B = 7120.597945 C = 7258.297629 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.484 3.516 3 O -0.735 6.735 4 C -0.140 4.140 5 C 0.181 3.819 6 N -0.706 5.706 7 C 0.707 3.293 8 O -0.588 6.588 9 N -0.663 5.663 10 C 0.217 3.783 11 C -0.153 4.153 12 C 0.022 3.978 13 C -0.118 4.118 14 C 0.201 3.799 15 C 0.152 3.848 16 N -0.464 5.464 17 N -0.298 5.298 18 C -0.094 4.094 19 C -0.118 4.118 20 C -0.108 4.108 21 C -0.099 4.099 22 H 0.042 0.958 23 H 0.086 0.914 24 H 0.398 0.602 25 H 0.415 0.585 26 H 0.159 0.841 27 H 0.204 0.796 28 H 0.208 0.792 29 H 0.088 0.912 30 H 0.034 0.966 31 H 0.040 0.960 32 H 0.091 0.909 33 H 0.070 0.930 34 H 0.095 0.905 35 H 0.032 0.968 36 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.193 -16.881 -0.076 17.662 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 -0.642 6.642 2 C 0.323 3.677 3 O -0.653 6.653 4 C -0.143 4.143 5 C 0.057 3.943 6 N -0.356 5.356 7 C 0.407 3.593 8 O -0.468 6.468 9 N -0.307 5.307 10 C 0.112 3.888 11 C -0.181 4.181 12 C -0.001 4.001 13 C -0.144 4.144 14 C -0.026 4.026 15 C -0.082 4.082 16 N -0.222 5.222 17 N -0.057 5.057 18 C -0.132 4.132 19 C -0.155 4.155 20 C -0.145 4.145 21 C -0.137 4.137 22 H 0.061 0.939 23 H 0.104 0.896 24 H 0.232 0.768 25 H 0.251 0.749 26 H 0.177 0.823 27 H 0.221 0.779 28 H 0.225 0.775 29 H 0.107 0.893 30 H 0.053 0.947 31 H 0.059 0.941 32 H 0.109 0.891 33 H 0.089 0.911 34 H 0.113 0.887 35 H 0.050 0.950 36 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges -5.357 -16.939 -2.085 17.888 hybrid contribution 0.192 1.397 -0.117 1.415 sum -5.165 -15.542 -2.201 16.525 Atomic orbital electron populations 1.90603 1.19447 1.91282 1.62873 1.18903 0.85945 0.87882 0.75011 1.90586 1.74526 1.36908 1.63321 1.22510 0.96870 0.96484 0.98440 1.21029 0.90339 0.96880 0.86041 1.44992 1.35938 1.27060 1.27644 1.15752 0.79246 0.82869 0.81398 1.90806 1.72715 1.35332 1.47931 1.42406 1.30400 1.33427 1.24458 1.17836 0.89664 0.93933 0.87399 1.21275 0.97485 1.00369 0.98954 1.21377 0.89334 0.89914 0.99479 1.22286 1.05900 1.03309 0.82924 1.27595 0.92464 0.86007 0.96528 1.24499 0.96321 0.93920 0.93416 1.87847 1.02207 1.12299 1.19865 1.87951 0.91330 1.17395 1.09010 1.22183 0.95076 1.00783 0.95118 1.22423 0.96299 0.99632 0.97147 1.22296 0.94577 1.01907 0.95709 1.21950 0.95508 1.00825 0.95419 0.93911 0.89649 0.76763 0.74855 0.82345 0.77917 0.77532 0.89346 0.94730 0.94131 0.89060 0.91136 0.88682 0.94954 0.89793 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 91. 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 -0.72 -47.63 15.91 19.04 0.30 -47.33 16 2 C 0.48 29.26 5.96 71.23 0.42 29.69 16 3 O -0.74 -50.21 17.52 19.03 0.33 -49.88 16 4 C -0.14 -6.18 0.59 -52.20 -0.03 -6.21 16 5 C 0.18 7.19 3.77 86.38 0.33 7.52 16 6 N -0.71 -27.37 4.44 -478.55 -2.13 -29.50 16 7 C 0.71 25.05 8.33 179.06 1.49 26.55 16 8 O -0.59 -21.63 13.50 -3.95 -0.05 -21.68 16 9 N -0.66 -20.31 5.36 -312.14 -1.67 -21.99 16 10 C 0.22 5.77 6.64 40.07 0.27 6.03 16 11 C -0.15 -3.19 8.58 22.02 0.19 -3.00 16 12 C 0.02 0.22 9.83 21.91 0.22 0.44 16 13 C -0.12 -1.26 10.27 23.94 0.25 -1.01 16 14 C 0.20 4.39 7.36 44.11 0.32 4.72 16 15 C 0.15 4.22 7.33 44.51 0.33 4.54 16 16 N -0.46 -15.71 18.95 -42.74 -0.81 -16.52 16 17 N -0.30 -7.80 19.05 -43.28 -0.82 -8.62 16 18 C -0.09 -3.54 5.26 31.67 0.17 -3.38 16 19 C -0.12 -4.00 6.86 31.89 0.22 -3.78 16 20 C -0.11 -3.26 6.83 31.67 0.22 -3.04 16 21 C -0.10 -3.79 6.04 31.32 0.19 -3.61 16 22 H 0.04 1.88 8.13 -2.39 -0.02 1.86 16 23 H 0.09 2.87 8.12 -2.39 -0.02 2.85 16 24 H 0.40 16.17 7.45 -92.70 -0.69 15.48 16 25 H 0.42 12.34 8.77 -92.71 -0.81 11.52 16 26 H 0.16 3.94 5.61 -2.91 -0.02 3.93 16 27 H 0.20 0.15 8.06 -2.91 -0.02 0.13 16 28 H 0.21 0.48 8.06 -2.91 -0.02 0.46 16 29 H 0.09 2.74 7.84 -2.39 -0.02 2.72 16 30 H 0.03 1.44 7.84 -2.39 -0.02 1.42 16 31 H 0.04 1.66 8.09 -2.39 -0.02 1.64 16 32 H 0.09 2.41 8.14 -2.39 -0.02 2.39 16 33 H 0.07 1.99 8.14 -2.39 -0.02 1.97 16 34 H 0.09 2.22 8.14 -2.39 -0.02 2.20 16 35 H 0.03 1.45 7.56 -2.39 -0.02 1.43 16 36 H 0.08 2.71 7.67 -2.39 -0.02 2.69 16 Total: -1.00 -85.34 305.97 -2.04 -87.38 By element: Atomic # 1 Polarization: 54.44 SS G_CDS: -1.76 Total: 52.68 kcal Atomic # 6 Polarization: 50.89 SS G_CDS: 4.57 Total: 55.46 kcal Atomic # 7 Polarization: -71.20 SS G_CDS: -5.43 Total: -76.63 kcal Atomic # 8 Polarization: -119.47 SS G_CDS: 0.58 Total: -118.89 kcal Total: -85.34 -2.04 -87.38 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. REAL300013458607.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 99.052 kcal (2) G-P(sol) polarization free energy of solvation -85.342 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.711 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.041 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.382 kcal (6) G-S(sol) free energy of system = (1) + (5) 11.670 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.29 seconds