Wall clock time and date at job start Tue Jan 14 2020 11:02:22 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 C 2 2 C 1.53001 * 1 3 3 O 1.42901 * 109.46694 * 2 1 4 4 C 1.53001 * 109.47122 * 239.99731 * 2 1 3 5 5 N 1.46499 * 109.47154 * 60.00107 * 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 * 109.47117 * 119.99685 * 2 1 3 19 18 O 1.21928 * 119.99944 * 240.00302 * 18 2 1 20 19 O 1.21921 * 120.00048 * 60.00085 * 18 2 1 21 20 H 1.09001 * 109.46744 * 180.02562 * 1 2 3 22 21 H 1.08995 * 109.47325 * 299.99990 * 1 2 3 23 22 H 1.08996 * 109.46880 * 60.00418 * 1 2 3 24 23 H 0.96711 * 113.99518 * 179.97438 * 3 2 1 25 24 H 1.09001 * 109.47122 * 299.99538 * 4 2 1 26 25 H 1.09009 * 109.46743 * 179.97438 * 4 2 1 27 26 H 0.96996 * 119.99533 * 0.02562 * 5 4 2 28 27 H 0.97002 * 120.00215 * 5.68438 * 8 6 5 29 28 H 1.08001 * 118.86453 * 359.97305 * 10 9 8 30 29 H 1.07998 * 118.74507 * 179.97438 * 11 10 9 31 30 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 8 2.0062 1.3473 0.0000 4 6 2.0400 -0.7213 -1.2492 5 7 1.5517 -0.0308 -2.4454 6 6 1.8777 -0.4910 -3.6695 7 8 2.5767 -1.4795 -3.7809 8 7 1.4281 0.1440 -4.7699 9 6 1.6647 -0.3963 -6.0306 10 6 1.8657 -1.7256 -6.1695 11 6 2.1083 -2.3198 -7.4152 12 6 2.1575 -1.6096 -8.5584 13 6 1.9535 -0.1475 -8.5377 14 6 1.6908 0.4881 -7.2258 15 7 1.5170 1.7991 -7.2255 16 7 1.9787 0.6582 -9.5923 17 6 2.0323 -0.7103 1.2305 18 8 2.7333 -0.1177 2.0331 19 8 1.7378 -1.8776 1.4235 20 1 -0.3633 -1.0277 0.0005 21 1 -0.3634 0.5138 0.8899 22 1 -0.3633 0.5138 -0.8900 23 1 2.9703 1.4237 0.0004 24 1 1.6767 -1.7490 -1.2491 25 1 3.1301 -0.7209 -1.2494 26 1 0.9944 0.7581 -2.3564 27 1 0.9397 0.9776 -4.6834 28 1 1.8392 -2.3516 -5.2898 29 1 2.2616 -3.3879 -7.4602 30 1 2.3481 -2.1121 -9.4951 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=WATER REAL300013458588.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 11:02:22 Heat of formation + Delta-G solvation = -33.534697 kcal Electronic energy + Delta-G solvation = -21004.025064 eV Core-core repulsion = 17337.910282 eV Total energy + Delta-G solvation = -3666.114782 eV No. of doubly occupied orbitals = 50 Molecular weight (most abundant/longest-lived isotopes) = 263.096 amu Computer time = 1.91 seconds Orbital eigenvalues (eV) -42.01721 -40.55516 -39.57357 -37.76769 -36.35721 -35.73614 -35.13269 -34.82461 -33.00031 -31.89712 -29.61574 -27.75157 -26.48197 -24.34409 -22.85469 -22.11344 -21.49119 -20.40962 -19.53621 -18.60958 -17.82589 -17.19335 -16.77035 -16.59150 -16.37963 -16.16696 -15.94183 -15.22745 -15.10392 -15.07183 -14.78647 -14.71787 -14.03427 -13.58915 -13.41758 -13.35253 -13.19702 -12.97446 -12.66672 -12.55159 -11.80762 -11.52442 -11.44355 -11.08281 -10.46726 -10.34624 -10.28706 -9.39885 -9.21787 -8.87962 -2.81790 -1.31632 0.50247 0.96513 1.16770 1.80044 2.45041 2.57213 2.81445 3.00381 3.33843 3.34877 3.54707 3.74898 3.89395 4.06253 4.11542 4.20353 4.53651 4.60940 4.63141 4.76177 4.80557 4.87841 5.02685 5.11643 5.20613 5.23010 5.31443 5.45508 5.65624 5.83440 6.61353 6.68504 7.18221 7.89580 8.20767 Molecular weight = 263.10amu Principal moments of inertia in cm(-1) A = 0.041043 B = 0.004464 C = 0.004194 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 682.040628 B = 6271.178656 C = 6674.398237 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C 0.065 3.935 3 O -0.551 6.551 4 C 0.147 3.853 5 N -0.709 5.709 6 C 0.707 3.293 7 O -0.588 6.588 8 N -0.655 5.655 9 C 0.216 3.784 10 C -0.148 4.148 11 C 0.018 3.982 12 C -0.116 4.116 13 C 0.199 3.801 14 C 0.152 3.848 15 N -0.459 5.459 16 N -0.302 5.302 17 C 0.458 3.542 18 O -0.726 6.726 19 O -0.721 6.721 20 H 0.072 0.928 21 H 0.048 0.952 22 H 0.093 0.907 23 H 0.381 0.619 24 H 0.074 0.926 25 H 0.055 0.945 26 H 0.413 0.587 27 H 0.421 0.579 28 H 0.162 0.838 29 H 0.201 0.799 30 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.848 -3.440 -23.035 23.606 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 -0.172 4.172 2 C 0.021 3.979 3 O -0.357 6.357 4 C 0.022 3.978 5 N -0.365 5.365 6 C 0.408 3.592 7 O -0.466 6.466 8 N -0.300 5.300 9 C 0.111 3.889 10 C -0.176 4.176 11 C -0.005 4.005 12 C -0.142 4.142 13 C -0.028 4.028 14 C -0.081 4.081 15 N -0.217 5.217 16 N -0.061 5.061 17 C 0.296 3.704 18 O -0.643 6.643 19 O -0.638 6.638 20 H 0.091 0.909 21 H 0.067 0.933 22 H 0.111 0.889 23 H 0.229 0.771 24 H 0.092 0.908 25 H 0.073 0.927 26 H 0.251 0.749 27 H 0.259 0.741 28 H 0.180 0.820 29 H 0.218 0.782 30 H 0.221 0.779 Dipole moment (debyes) X Y Z Total from point charges -3.927 -1.846 -23.872 24.263 hybrid contribution 0.318 0.461 0.789 0.968 sum -3.609 -1.385 -23.083 23.404 Atomic orbital electron populations 1.21488 0.89943 1.02871 1.02910 1.22354 0.97736 0.83359 0.94404 1.86296 1.27534 1.24891 1.96975 1.21385 0.98325 0.96248 0.81875 1.44869 1.55442 1.33240 1.02905 1.15769 0.80000 0.83009 0.80462 1.90890 1.42266 1.27964 1.85463 1.42267 1.57091 1.28382 1.02272 1.17732 1.01239 0.90019 0.79913 1.21300 1.02604 0.92341 1.01342 1.21377 0.87324 1.03122 0.88725 1.22273 1.09453 0.79646 1.02847 1.27577 0.85871 0.96867 0.92448 1.24550 1.01656 0.93557 0.88375 1.87868 0.97417 1.07808 1.28596 1.87976 1.25691 0.97124 0.95262 1.19597 0.79270 0.85390 0.86171 1.90622 1.48564 1.72762 1.52389 1.90621 1.68111 1.22950 1.82156 0.90875 0.93277 0.88875 0.77097 0.90752 0.92669 0.74891 0.74104 0.82039 0.78178 0.77859 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.11 -4.33 8.58 71.98 0.62 -3.71 16 2 C 0.07 2.92 0.97 -11.54 -0.01 2.91 16 3 O -0.55 -23.03 12.34 -130.00 -1.60 -24.63 16 4 C 0.15 5.67 4.69 86.38 0.41 6.07 16 5 N -0.71 -20.16 5.15 -478.54 -2.47 -22.63 16 6 C 0.71 19.48 8.33 179.06 1.49 20.98 16 7 O -0.59 -19.23 13.49 -3.97 -0.05 -19.28 16 8 N -0.66 -14.25 5.36 -312.15 -1.67 -15.92 16 9 C 0.22 4.40 6.64 40.07 0.27 4.66 16 10 C -0.15 -2.34 8.58 22.02 0.19 -2.15 16 11 C 0.02 0.12 9.83 21.91 0.22 0.34 16 12 C -0.12 -0.91 10.27 23.94 0.25 -0.66 16 13 C 0.20 3.68 7.36 44.12 0.32 4.01 16 14 C 0.15 3.48 7.33 44.51 0.33 3.80 16 15 N -0.46 -13.24 18.95 -42.73 -0.81 -14.05 16 16 N -0.30 -7.06 19.05 -43.27 -0.82 -7.89 16 17 C 0.46 28.47 6.78 71.24 0.48 28.95 16 18 O -0.73 -50.47 17.26 25.15 0.43 -50.03 16 19 O -0.72 -48.90 17.66 19.05 0.34 -48.57 16 20 H 0.07 2.78 8.09 -2.39 -0.02 2.77 16 21 H 0.05 1.94 8.14 -2.39 -0.02 1.92 16 22 H 0.09 2.60 6.86 -2.39 -0.02 2.59 16 23 H 0.38 14.99 8.85 -74.05 -0.66 14.33 16 24 H 0.07 3.09 8.09 -2.39 -0.02 3.07 16 25 H 0.05 2.26 8.14 -2.38 -0.02 2.24 16 26 H 0.41 9.88 7.21 -92.71 -0.67 9.21 16 27 H 0.42 7.87 8.77 -92.71 -0.81 7.05 16 28 H 0.16 3.12 5.60 -2.91 -0.02 3.11 16 29 H 0.20 -0.36 8.06 -2.91 -0.02 -0.38 16 30 H 0.20 0.05 8.06 -2.92 -0.02 0.03 16 Total: -1.00 -87.47 274.51 -4.40 -91.87 By element: Atomic # 1 Polarization: 48.23 SS G_CDS: -2.29 Total: 45.94 kcal Atomic # 6 Polarization: 60.64 SS G_CDS: 4.55 Total: 65.20 kcal Atomic # 7 Polarization: -54.71 SS G_CDS: -5.77 Total: -60.49 kcal Atomic # 8 Polarization: -141.63 SS G_CDS: -0.89 Total: -142.52 kcal Total: -87.47 -4.40 -91.87 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. REAL300013458588.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 58.335 kcal (2) G-P(sol) polarization free energy of solvation -87.467 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -29.132 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.402 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.869 kcal (6) G-S(sol) free energy of system = (1) + (5) -33.535 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.91 seconds