Wall clock time and date at job start Mon Jan 13 2020 19:28:24 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 1.21513 * 1 3 3 N 1.34777 * 120.00315 * 2 1 4 4 C 1.46499 * 119.99665 * 359.72062 * 3 2 1 5 5 C 1.50698 * 109.47509 * 85.27815 * 4 3 2 6 6 N 1.32513 * 126.59993 * 44.68245 * 5 4 3 7 7 N 1.28934 * 107.59389 * 179.87655 * 6 5 4 8 8 N 1.28758 * 109.00563 * 0.39573 * 7 6 5 9 9 N 1.28928 * 109.01095 * 359.75597 * 8 7 6 10 10 C 1.50706 * 109.47303 * 205.27741 * 4 3 2 11 11 C 1.38233 * 119.99616 * 319.72982 * 10 4 3 12 12 C 1.38237 * 119.99703 * 179.76438 * 11 10 4 13 13 C 1.38237 * 119.99932 * 0.50214 * 12 11 10 14 14 C 1.38238 * 119.99851 * 359.75313 * 13 12 11 15 15 C 1.38226 * 120.00171 * 359.97438 * 14 13 12 16 16 C 1.48102 * 120.00093 * 179.97438 * 2 1 3 17 17 C 1.39529 * 120.02197 * 179.72922 * 16 2 1 18 18 C 1.37876 * 119.97210 * 179.69694 * 17 16 2 19 19 C 1.39342 * 120.02424 * 0.57272 * 18 17 16 20 Xx 1.57003 * 119.97839 * 179.69590 * 19 18 17 21 20 O 1.41994 * 119.99960 * 180.02562 * 20 19 18 22 21 O 1.42005 * 119.99825 * 0.03128 * 20 19 18 23 22 C 1.39335 * 120.04651 * 359.72564 * 19 18 17 24 23 C 1.37885 * 120.01987 * 359.97269 * 23 19 18 25 24 H 0.97001 * 120.00485 * 180.02562 * 3 2 1 26 25 H 1.08999 * 109.47228 * 325.27715 * 4 3 2 27 26 H 1.08001 * 120.00261 * 359.97438 * 11 10 4 28 27 H 1.07996 * 120.00007 * 180.23373 * 12 11 10 29 28 H 1.07999 * 120.00343 * 179.72324 * 13 12 11 30 29 H 1.08004 * 119.99555 * 179.97438 * 14 13 12 31 30 H 1.08003 * 119.99967 * 179.97438 * 15 14 13 32 31 H 1.07998 * 120.01105 * 359.97438 * 17 16 2 33 32 H 1.08001 * 119.98762 * 180.27373 * 18 17 16 34 33 H 0.96708 * 113.99989 * 180.02562 * 21 20 19 35 34 H 0.96699 * 113.99374 * 179.97438 * 22 20 19 36 35 H 1.07997 * 119.99313 * 180.02562 * 23 19 18 37 36 H 1.08002 * 120.01005 * 179.97438 * 24 23 19 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 1.2151 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0062 5 6 0.7981 2.8160 1.4073 6 7 1.5931 2.7608 2.4661 7 7 0.9160 3.1712 3.4837 8 7 -0.2757 3.4728 3.1004 9 7 -0.3743 3.2640 1.8319 10 6 2.0206 3.5119 -0.6119 11 6 3.3697 3.5638 -0.3148 12 6 4.1632 4.5478 -0.8742 13 6 3.6056 5.4862 -1.7225 14 6 2.2555 5.4374 -2.0153 15 6 1.4631 4.4500 -1.4604 16 6 1.9557 -1.2826 0.0006 17 6 3.3509 -1.2831 -0.0051 18 6 4.0393 -2.4777 0.0017 19 6 3.3421 -3.6842 0.0023 20 8 3.4171 -6.2735 0.0029 21 8 5.5472 -5.0439 0.0035 22 6 1.9488 -3.6847 0.0017 23 6 1.2584 -2.4911 0.0011 24 1 2.8591 1.1672 -0.0004 25 1 0.2459 2.3268 -0.5951 26 1 3.8044 2.8335 0.3517 27 1 5.2179 4.5861 -0.6451 28 1 4.2246 6.2577 -2.1560 29 1 1.8198 6.1708 -2.6778 30 1 0.4082 4.4122 -1.6889 31 1 3.8914 -0.3481 -0.0104 32 1 5.1193 -2.4784 0.0018 33 1 3.9855 -7.0559 0.0037 34 1 5.9404 -5.9273 0.0042 35 1 1.4093 -4.6203 0.0026 36 1 0.1784 -2.4918 0.0003 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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 REAL300019835490.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:28:24 Heat of formation + Delta-G solvation = 150.295940 kcal Electronic energy + Delta-G solvation = -26220.427150 eV Core-core repulsion = 22133.442223 eV Total energy + Delta-G solvation = -4086.984926 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.116 amu Computer time = 0.90 seconds Orbital eigenvalues (eV) -43.32055 -41.80998 -40.41421 -39.59454 -36.60922 -33.67407 -33.21221 -32.87088 -32.82075 -32.59512 -31.93831 -31.66895 -31.27844 -27.49684 -24.93226 -24.21574 -23.64339 -22.99361 -22.77254 -21.93479 -21.16663 -19.77051 -17.84104 -17.53464 -16.92152 -16.60551 -16.42707 -16.34188 -16.10346 -15.90222 -15.74206 -15.68508 -15.34327 -15.02726 -14.98913 -14.57325 -14.49079 -14.22285 -14.17521 -13.79224 -13.37530 -12.84818 -12.42294 -12.11213 -11.88916 -11.50915 -11.37596 -11.37446 -11.26720 -10.95667 -10.85015 -10.67504 -10.65344 -10.46417 -10.22638 -10.00149 -9.79521 -9.63160 -6.60332 -3.06366 -1.11052 -0.47863 0.36213 0.52457 1.22497 1.67444 2.17170 2.18131 2.23923 2.73808 2.87562 3.03383 3.11224 3.34902 3.40335 3.71150 3.78133 3.90011 4.09160 4.17132 4.23321 4.29092 4.32554 4.38748 4.47340 4.64980 4.70048 4.73720 4.82481 4.95548 5.03523 5.15459 5.32669 5.56327 5.62610 5.64970 5.69475 5.88101 6.11980 6.26033 6.31097 6.39424 6.57736 6.92592 9.04383 Molecular weight = 311.12amu Principal moments of inertia in cm(-1) A = 0.013914 B = 0.003892 C = 0.003408 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2011.847421 B = 7192.861720 C = 8214.096982 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.558 6.558 2 C 0.559 3.441 3 N -0.688 5.688 4 C 0.309 3.691 5 C 0.060 3.940 6 N -0.376 5.376 7 N -0.220 5.220 8 N -0.223 5.223 9 N -0.403 5.403 10 C -0.100 4.100 11 C -0.111 4.111 12 C -0.120 4.120 13 C -0.118 4.118 14 C -0.123 4.123 15 C -0.120 4.120 16 C -0.116 4.116 17 C -0.013 4.013 18 C -0.094 4.094 19 C 0.347 3.653 20 O -0.734 6.734 21 O -0.724 6.724 22 C -0.100 4.100 23 C -0.003 4.003 24 H 0.416 0.584 25 H 0.094 0.906 26 H 0.129 0.871 27 H 0.151 0.849 28 H 0.153 0.847 29 H 0.147 0.853 30 H 0.121 0.879 31 H 0.206 0.794 32 H 0.199 0.801 33 H 0.336 0.664 34 H 0.337 0.663 35 H 0.191 0.809 36 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.023 -2.405 -14.421 17.726 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 -0.436 6.436 2 C 0.346 3.654 3 N -0.341 5.341 4 C 0.200 3.800 5 C -0.224 4.224 6 N -0.240 5.240 7 N -0.212 5.212 8 N -0.215 5.215 9 N -0.267 5.267 10 C -0.102 4.102 11 C -0.129 4.129 12 C -0.138 4.138 13 C -0.136 4.136 14 C -0.140 4.140 15 C -0.139 4.139 16 C -0.119 4.119 17 C -0.031 4.031 18 C -0.112 4.112 19 C 0.340 3.660 20 O -0.566 6.566 21 O -0.556 6.556 22 C -0.117 4.117 23 C -0.021 4.021 24 H 0.256 0.744 25 H 0.112 0.888 26 H 0.147 0.853 27 H 0.169 0.831 28 H 0.170 0.830 29 H 0.164 0.836 30 H 0.139 0.861 31 H 0.223 0.777 32 H 0.216 0.784 33 H 0.171 0.829 34 H 0.173 0.827 35 H 0.208 0.792 36 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 8.121 -0.786 -13.356 15.651 hybrid contribution 1.239 -2.401 -0.134 2.706 sum 9.361 -3.187 -13.491 16.726 Atomic orbital electron populations 1.90847 1.14914 1.87589 1.50283 1.18312 0.86964 0.83974 0.76189 1.45681 1.10962 1.04070 1.73348 1.17268 0.94452 0.81817 0.86423 1.26265 0.89645 1.08104 0.98394 1.74590 1.30485 1.22183 0.96764 1.77862 1.00687 1.18577 1.24120 1.77907 1.15385 1.23081 1.05132 1.74716 1.25054 1.21398 1.05530 1.19663 0.94698 0.97372 0.98467 1.21096 0.92676 1.00198 0.98924 1.21463 1.01065 0.94376 0.96897 1.21580 0.95201 0.99039 0.97737 1.21411 0.94453 0.97995 1.00190 1.21177 1.00427 0.95248 0.97031 1.20375 0.94739 0.93545 1.03237 1.21692 0.91210 0.95887 0.94329 1.21781 1.06062 0.83660 0.99654 1.28917 0.80116 0.49877 1.07135 1.93453 1.33227 1.29888 1.99986 1.93436 1.36988 1.25184 1.99986 1.21695 0.88361 1.01393 1.00285 1.21435 1.02030 0.85249 0.93362 0.74422 0.88824 0.85292 0.83109 0.82975 0.83551 0.86102 0.77734 0.78376 0.82905 0.82739 0.79238 0.79203 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.56 -21.28 16.00 -3.76 -0.06 -21.34 16 2 C 0.56 15.99 7.74 86.86 0.67 16.66 16 3 N -0.69 -19.37 4.96 -452.34 -2.24 -21.61 16 4 C 0.31 11.48 2.71 43.50 0.12 11.59 16 5 C 0.06 3.03 7.17 138.33 0.99 4.02 16 6 N -0.38 -20.30 12.45 -50.85 -0.63 -20.93 16 7 N -0.22 -13.41 13.46 37.02 0.50 -12.91 16 8 N -0.22 -13.98 13.46 37.02 0.50 -13.48 16 9 N -0.40 -23.74 12.45 -50.85 -0.63 -24.38 16 10 C -0.10 -3.12 4.94 -19.86 -0.10 -3.22 16 11 C -0.11 -2.88 9.04 22.27 0.20 -2.67 16 12 C -0.12 -2.49 10.05 22.27 0.22 -2.27 16 13 C -0.12 -2.28 10.05 22.27 0.22 -2.05 16 14 C -0.12 -2.72 10.05 22.27 0.22 -2.50 16 15 C -0.12 -3.42 9.67 22.27 0.22 -3.21 16 16 C -0.12 -2.11 5.88 -20.04 -0.12 -2.23 16 17 C -0.01 -0.15 9.53 22.50 0.21 0.06 16 18 C -0.09 -1.26 9.74 22.45 0.22 -1.04 16 19 C 0.35 6.87 9.79 22.80 0.22 7.10 16 20 O -0.73 -25.62 17.23 -127.47 -2.20 -27.82 16 21 O -0.72 -24.44 17.23 -127.47 -2.20 -26.64 16 22 C -0.10 -1.60 9.74 22.45 0.22 -1.38 16 23 C 0.00 -0.04 9.58 22.50 0.22 0.17 16 24 H 0.42 8.30 4.91 -92.71 -0.46 7.85 16 25 H 0.09 3.71 7.43 -2.39 -0.02 3.69 16 26 H 0.13 3.06 6.93 -2.91 -0.02 3.04 16 27 H 0.15 2.19 8.06 -2.91 -0.02 2.17 16 28 H 0.15 1.93 8.06 -2.91 -0.02 1.90 16 29 H 0.15 2.43 8.06 -2.91 -0.02 2.40 16 30 H 0.12 3.40 8.04 -2.91 -0.02 3.38 16 31 H 0.21 1.02 6.39 -2.91 -0.02 1.00 16 32 H 0.20 2.22 7.75 -2.91 -0.02 2.20 16 33 H 0.34 10.11 8.90 -74.05 -0.66 9.45 16 34 H 0.34 9.86 8.90 -74.06 -0.66 9.20 16 35 H 0.19 2.88 7.75 -2.91 -0.02 2.85 16 36 H 0.19 2.88 7.64 -2.91 -0.02 2.86 16 Total: -1.00 -92.86 331.73 -5.21 -98.08 By element: Atomic # 1 Polarization: 53.99 SS G_CDS: -1.99 Total: 52.00 kcal Atomic # 6 Polarization: 15.28 SS G_CDS: 3.74 Total: 19.03 kcal Atomic # 7 Polarization: -90.79 SS G_CDS: -2.51 Total: -93.31 kcal Atomic # 8 Polarization: -71.34 SS G_CDS: -4.45 Total: -75.79 kcal Total: -92.86 -5.21 -98.08 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. REAL300019835490.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 248.372 kcal (2) G-P(sol) polarization free energy of solvation -92.862 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.509 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.214 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.076 kcal (6) G-S(sol) free energy of system = (1) + (5) 150.296 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.90 seconds