Wall clock time and date at job start Tue Jan 14 2020 11:32:38 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 1.21921 * 1 3 3 O 1.21919 * 119.99764 * 2 1 4 4 C 1.50699 * 119.99938 * 180.02562 * 2 1 3 5 5 C 1.55160 * 111.00249 * 150.00080 * 4 2 1 6 6 C 1.54323 * 102.94069 * 206.38310 * 5 4 2 7 7 N 1.47026 * 107.40230 * 22.11562 * 6 5 4 8 8 C 1.34776 * 125.64988 * 181.10547 * 7 6 5 9 9 O 1.21582 * 120.00277 * 180.02562 * 8 7 6 10 10 N 1.34778 * 119.99691 * 0.02562 * 8 7 6 11 11 C 1.39190 * 119.99759 * 175.45474 * 10 8 7 12 12 C 1.35156 * 120.00931 * 35.00184 * 11 10 8 13 13 C 1.40120 * 122.27769 * 179.82655 * 12 11 10 14 14 C 1.34675 * 122.50915 * 0.43592 * 13 12 11 15 15 C 1.47650 * 120.34727 * 359.79610 * 14 13 12 16 16 C 1.48105 * 117.50040 * 0.02562 * 15 14 13 17 17 N 1.32253 * 116.67549 * 179.97438 * 16 15 14 18 Xx 1.67116 * 100.49961 * 0.02562 * 17 16 15 19 18 N 1.32736 * 125.96725 * 180.02562 * 15 14 13 20 19 C 1.47744 * 108.52879 * 1.17795 * 7 6 5 21 20 H 1.09001 * 110.88642 * 273.87708 * 4 2 1 22 21 H 1.09000 * 110.71934 * 88.01833 * 5 4 2 23 22 H 1.08992 * 110.72048 * 324.74236 * 5 4 2 24 23 H 1.08998 * 109.88330 * 141.61006 * 6 5 4 25 24 H 1.09003 * 109.88603 * 262.62141 * 6 5 4 26 25 H 0.97003 * 120.00250 * 355.45539 * 10 8 7 27 26 H 1.08000 * 118.86523 * 0.02562 * 12 11 10 28 27 H 1.08003 * 118.74922 * 180.27534 * 13 12 11 29 28 H 1.07998 * 119.82749 * 179.81411 * 14 13 12 30 29 H 1.08991 * 110.29428 * 216.94379 * 20 7 6 31 30 H 1.09004 * 110.52634 * 94.67594 * 20 7 6 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 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 3.3372 -1.1592 -0.7248 6 6 3.6184 -2.5920 -1.2241 7 7 2.3289 -3.2950 -1.2923 8 6 2.1525 -4.5783 -1.6642 9 8 1.0352 -5.0575 -1.6842 10 7 3.2147 -5.3306 -2.0139 11 6 3.0452 -6.6808 -2.3065 12 6 1.9188 -7.1026 -2.9230 13 6 1.7003 -8.4492 -3.2429 14 6 2.5913 -9.4161 -2.9516 15 6 3.8597 -9.0821 -2.2735 16 6 4.1005 -7.6605 -1.9351 17 7 5.2412 -7.3797 -1.3277 18 7 4.8129 -9.9417 -1.9355 19 6 1.2612 -2.3577 -0.8868 20 1 2.1074 -1.6765 1.0153 21 1 4.1105 -0.8346 -0.0285 22 1 3.2567 -0.4675 -1.5633 23 1 4.0743 -2.5570 -2.2135 24 1 4.2830 -3.1036 -0.5278 25 1 4.0974 -4.9311 -2.0617 26 1 1.1623 -6.3763 -3.1808 27 1 0.7812 -8.7225 -3.7399 28 1 2.3771 -10.4412 -3.2155 29 1 0.4961 -2.8813 -0.3138 30 1 0.8190 -1.8805 -1.7615 RHF calculation, no. of doubly occupied orbitals= 49 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 REAL300013458651.mol2 31 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 11:32:38 Heat of formation + Delta-G solvation = 24.985967 kcal Electronic energy + Delta-G solvation = -20331.421080 eV Core-core repulsion = 16858.299997 eV Total energy + Delta-G solvation = -3473.121084 eV No. of doubly occupied orbitals = 49 Molecular weight (most abundant/longest-lived isotopes) = 259.097 amu Computer time = 2.05 seconds Orbital eigenvalues (eV) -42.05082 -40.39407 -39.49894 -38.06420 -36.30975 -35.16032 -34.96107 -33.35942 -32.28207 -30.15421 -29.43423 -26.66498 -25.33402 -23.17327 -22.60901 -22.05808 -20.61681 -20.05507 -19.35243 -18.14690 -17.59142 -16.92889 -16.79226 -16.56860 -15.96900 -15.80341 -15.56310 -15.05114 -14.91977 -14.75302 -14.31958 -14.07003 -14.02608 -13.72518 -13.29730 -13.00493 -12.73634 -12.48035 -12.08792 -11.85537 -11.83104 -11.44381 -11.07731 -10.38340 -10.28385 -9.88596 -9.60048 -9.21671 -8.94718 -2.81521 -1.32080 0.51627 0.92316 1.11744 1.77118 2.39962 2.46505 2.79549 2.99277 3.34607 3.53286 3.55479 3.59661 3.98729 4.07913 4.17470 4.19553 4.31192 4.43939 4.58429 4.65038 4.68155 4.77220 4.86291 4.92352 5.07505 5.10040 5.21618 5.26483 5.28051 5.40097 5.69574 5.80253 6.57188 7.11626 7.97832 8.29794 Molecular weight = 259.10amu Principal moments of inertia in cm(-1) A = 0.042977 B = 0.004832 C = 0.004449 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 651.349749 B = 5792.922868 C = 6292.404866 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.734 6.734 2 C 0.484 3.516 3 O -0.728 6.728 4 C -0.161 4.161 5 C -0.098 4.098 6 C 0.100 3.900 7 N -0.626 5.626 8 C 0.724 3.276 9 O -0.589 6.589 10 N -0.656 5.656 11 C 0.198 3.802 12 C -0.112 4.112 13 C 0.001 3.999 14 C -0.099 4.099 15 C 0.193 3.807 16 C 0.159 3.841 17 N -0.443 5.443 18 N -0.325 5.325 19 C 0.163 3.837 20 H 0.091 0.909 21 H 0.093 0.907 22 H 0.063 0.937 23 H 0.099 0.901 24 H 0.090 0.910 25 H 0.420 0.580 26 H 0.159 0.841 27 H 0.203 0.797 28 H 0.206 0.794 29 H 0.068 0.932 30 H 0.054 0.946 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.659 -22.396 -11.040 25.400 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 -0.652 6.652 2 C 0.323 3.677 3 O -0.646 6.646 4 C -0.183 4.183 5 C -0.136 4.136 6 C -0.022 4.022 7 N -0.362 5.362 8 C 0.427 3.573 9 O -0.468 6.468 10 N -0.303 5.303 11 C 0.094 3.906 12 C -0.139 4.139 13 C -0.022 4.022 14 C -0.124 4.124 15 C -0.036 4.036 16 C -0.076 4.076 17 N -0.199 5.199 18 N -0.081 5.081 19 C 0.040 3.960 20 H 0.109 0.891 21 H 0.112 0.888 22 H 0.082 0.918 23 H 0.117 0.883 24 H 0.109 0.891 25 H 0.258 0.742 26 H 0.177 0.823 27 H 0.220 0.780 28 H 0.223 0.777 29 H 0.086 0.914 30 H 0.073 0.927 Dipole moment (debyes) X Y Z Total from point charges 6.148 -23.024 -9.900 25.805 hybrid contribution -0.033 0.819 0.254 0.858 sum 6.115 -22.205 -9.646 24.970 Atomic orbital electron populations 1.90610 1.20035 1.91461 1.63119 1.18805 0.85913 0.87873 0.75119 1.90591 1.74308 1.36580 1.63077 1.23151 0.97945 0.97156 1.00003 1.22313 0.95622 0.95367 1.00264 1.22315 0.84511 0.92176 1.03202 1.47788 1.10463 1.09118 1.68842 1.15254 0.84112 0.79928 0.78054 1.90895 1.23342 1.71577 1.60961 1.42221 1.11614 1.06494 1.69956 1.17619 0.94889 0.79863 0.98245 1.21241 0.96679 0.99303 0.96654 1.21381 0.99530 0.89507 0.91820 1.22379 0.82792 1.02562 1.04686 1.27411 0.94452 0.89845 0.91943 1.25033 0.95416 0.86906 1.00206 1.87854 1.07683 1.25730 0.98673 1.87977 1.16253 0.97533 1.06373 1.21626 0.89044 0.88017 0.97269 0.89100 0.88813 0.91796 0.88252 0.89137 0.74193 0.82329 0.77997 0.77723 0.91396 0.92738 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -0.73 -51.84 17.51 19.05 0.33 -51.51 16 2 C 0.48 30.78 7.42 71.24 0.53 31.31 16 3 O -0.73 -50.46 17.29 19.06 0.33 -50.13 16 4 C -0.16 -7.49 3.55 -10.15 -0.04 -7.52 16 5 C -0.10 -3.54 5.97 31.78 0.19 -3.35 16 6 C 0.10 2.64 6.14 86.73 0.53 3.18 16 7 N -0.63 -20.23 3.34 -828.94 -2.77 -23.00 16 8 C 0.72 21.76 8.31 179.05 1.49 23.25 16 9 O -0.59 -20.33 14.01 -3.97 -0.06 -20.38 16 10 N -0.66 -15.23 5.29 -312.14 -1.65 -16.88 16 11 C 0.20 4.10 6.51 40.06 0.26 4.36 16 12 C -0.11 -1.71 8.55 22.02 0.19 -1.52 16 13 C 0.00 0.01 9.83 21.91 0.22 0.22 16 14 C -0.10 -0.75 10.27 23.94 0.25 -0.50 16 15 C 0.19 3.61 7.36 44.12 0.32 3.93 16 16 C 0.16 3.69 7.34 44.50 0.33 4.02 16 17 N -0.44 -12.95 19.00 -42.74 -0.81 -13.76 16 18 N -0.32 -7.79 19.05 -43.27 -0.82 -8.61 16 19 C 0.16 6.85 6.02 86.79 0.52 7.38 16 20 H 0.09 4.00 8.14 -2.39 -0.02 3.98 16 21 H 0.09 3.12 8.14 -2.39 -0.02 3.10 16 22 H 0.06 2.52 7.95 -2.39 -0.02 2.50 16 23 H 0.10 2.02 8.14 -2.39 -0.02 2.00 16 24 H 0.09 1.99 8.14 -2.39 -0.02 1.97 16 25 H 0.42 8.43 7.82 -92.71 -0.72 7.70 16 26 H 0.16 2.90 6.03 -2.91 -0.02 2.88 16 27 H 0.20 -0.54 8.06 -2.91 -0.02 -0.56 16 28 H 0.21 -0.01 8.06 -2.91 -0.02 -0.04 16 29 H 0.07 2.98 8.05 -2.39 -0.02 2.96 16 30 H 0.05 2.46 8.03 -2.38 -0.02 2.44 16 Total: -1.00 -89.01 269.32 -1.58 -90.59 By element: Atomic # 1 Polarization: 29.85 SS G_CDS: -0.92 Total: 28.93 kcal Atomic # 6 Polarization: 59.96 SS G_CDS: 4.79 Total: 64.75 kcal Atomic # 7 Polarization: -56.19 SS G_CDS: -6.05 Total: -62.25 kcal Atomic # 8 Polarization: -122.63 SS G_CDS: 0.61 Total: -122.02 kcal Total: -89.01 -1.58 -90.59 kcal The number of atoms in the molecule is 30 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. REAL300013458651.mol2 31 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 115.575 kcal (2) G-P(sol) polarization free energy of solvation -89.005 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 26.570 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.584 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.589 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.986 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.05 seconds