Wall clock time and date at job start Mon Jan 13 2020 18:14:02 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 1.21518 * 1 3 3 C 1.48097 * 120.00524 * 2 1 4 4 C 1.39525 * 120.02374 * 131.49743 * 3 2 1 5 5 C 1.37886 * 119.97470 * 179.97438 * 4 3 2 6 6 C 1.39337 * 120.02220 * 0.27995 * 5 4 3 7 Xx 1.56998 * 119.97390 * 179.72229 * 6 5 4 8 7 O 1.41999 * 120.00391 * 0.02562 * 7 6 5 9 8 O 1.41997 * 119.99868 * 179.97438 * 7 6 5 10 9 C 1.39343 * 120.04612 * 359.44785 * 6 5 4 11 10 C 1.37878 * 120.01939 * 0.55347 * 10 6 5 12 11 N 1.34782 * 119.99985 * 179.97438 * 2 1 3 13 12 C 1.47144 * 120.98397 * 183.52366 * 12 2 1 14 13 C 1.52879 * 108.60913 * 230.50087 * 13 12 2 15 14 O 1.42951 * 109.30039 * 307.94044 * 14 13 12 16 15 C 1.42963 * 114.17137 * 62.44577 * 15 14 13 17 16 C 1.50697 * 109.55675 * 177.47355 * 16 15 14 18 17 N 1.32108 * 126.53880 * 44.45814 * 17 16 15 19 18 N 1.28936 * 107.64053 * 179.87334 * 18 17 16 20 19 N 1.28785 * 108.89801 * 0.39894 * 19 18 17 21 20 N 1.28948 * 108.89101 * 359.74766 * 20 19 18 22 21 C 1.47149 * 120.97815 * 3.81109 * 12 2 1 23 22 H 1.08003 * 120.01520 * 0.02562 * 4 3 2 24 23 H 1.08003 * 119.98121 * 180.02562 * 5 4 3 25 24 H 0.96695 * 114.00250 * 180.02562 * 8 7 6 26 25 H 0.96697 * 114.00185 * 180.02562 * 9 7 6 27 26 H 1.07991 * 119.98394 * 180.25380 * 10 6 5 28 27 H 1.07994 * 120.00556 * 179.74711 * 11 10 6 29 28 H 1.09002 * 109.68458 * 350.28921 * 13 12 2 30 29 H 1.09004 * 109.68058 * 110.83799 * 13 12 2 31 30 H 1.09006 * 109.58351 * 187.92152 * 14 13 12 32 31 H 1.09003 * 109.36054 * 67.82275 * 14 13 12 33 32 H 1.09005 * 109.51342 * 57.34248 * 16 15 14 34 33 H 1.09000 * 109.68410 * 249.16180 * 22 12 2 35 34 H 1.09007 * 109.68371 * 9.71589 * 22 12 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 1.2152 0.0000 0.0000 3 6 1.9558 1.2825 0.0000 4 6 2.9981 1.4868 0.9048 5 6 3.6873 2.6810 0.9036 6 6 3.3393 3.6858 0.0031 7 8 5.1817 5.2548 0.9277 8 8 3.7668 6.0717 -0.9108 9 6 2.3023 3.4806 -0.9047 10 6 1.6119 2.2872 -0.9051 11 7 1.8891 -1.1672 0.0005 12 6 3.3583 -1.1937 0.0781 13 6 3.8898 -2.0896 -1.0409 14 8 3.2278 -3.3555 -0.9873 15 6 1.8157 -3.2870 -1.1993 16 6 1.2351 -4.6776 -1.1830 17 7 1.5151 -5.6367 -0.3187 18 7 0.8138 -6.6696 -0.6406 19 7 0.1115 -6.3887 -1.6829 20 7 0.3535 -5.1717 -2.0338 21 6 1.1776 -2.4526 -0.0828 22 1 3.2655 0.7095 1.6053 23 1 4.4944 2.8391 1.6036 24 1 5.6017 6.1227 0.8548 25 1 4.3037 6.8722 -0.8331 26 1 2.0362 4.2585 -1.6049 27 1 0.8055 2.1300 -1.6061 28 1 3.7506 -0.1840 -0.0438 29 1 3.6678 -1.5942 1.0435 30 1 4.9628 -2.2341 -0.9146 31 1 3.6962 -1.6179 -2.0043 32 1 1.6144 -2.8197 -2.1633 33 1 1.2638 -2.9821 0.8661 34 1 0.1264 -2.2763 -0.3112 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019699643.mol2 35 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 18:14:02 Heat of formation + Delta-G solvation = 93.663981 kcal Electronic energy + Delta-G solvation = -24515.626438 eV Core-core repulsion = 20492.181995 eV Total energy + Delta-G solvation = -4023.444443 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.115 amu Computer time = 1.53 seconds Orbital eigenvalues (eV) -43.46861 -42.11551 -40.41507 -39.29732 -36.13842 -34.00148 -33.19090 -32.97620 -32.96067 -32.56663 -32.49695 -30.84169 -28.92907 -25.93224 -24.95271 -24.17822 -23.43114 -22.90176 -21.68790 -20.93773 -18.99398 -18.00772 -17.29764 -17.15503 -16.87674 -16.74530 -16.29740 -16.15974 -16.01267 -15.71954 -15.58255 -15.30099 -14.96078 -14.94557 -14.70941 -14.55174 -14.25716 -13.68232 -13.10893 -12.90357 -12.81912 -12.42242 -11.91979 -11.53378 -11.34047 -11.26423 -11.23257 -11.21920 -10.85954 -10.77004 -10.75776 -10.73329 -10.22953 -10.19080 -9.72002 -6.57660 -2.99720 -1.01201 -0.47181 1.15452 1.38605 1.90499 1.96769 2.08533 2.70187 2.75264 2.88188 3.07180 3.37406 3.38373 3.59612 3.63244 3.80173 3.93989 4.12236 4.14183 4.21032 4.28451 4.35799 4.43841 4.49483 4.57407 4.72822 4.77392 4.84827 4.86966 5.04640 5.13703 5.54723 5.75008 6.04214 6.15273 6.22737 6.40628 6.58896 6.71454 8.93983 Molecular weight = 291.12amu Principal moments of inertia in cm(-1) A = 0.034756 B = 0.003541 C = 0.003397 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 805.424858 B = 7905.654231 C = 8241.737729 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.556 6.556 2 C 0.566 3.434 3 C -0.108 4.108 4 C -0.022 4.022 5 C -0.091 4.091 6 C 0.343 3.657 7 O -0.727 6.727 8 O -0.738 6.738 9 C -0.097 4.097 10 C -0.006 4.006 11 N -0.597 5.597 12 C 0.056 3.944 13 C 0.033 3.967 14 O -0.388 6.388 15 C 0.209 3.791 16 C 0.063 3.937 17 N -0.378 5.378 18 N -0.216 5.216 19 N -0.213 5.213 20 N -0.398 5.398 21 C 0.111 3.889 22 H 0.212 0.788 23 H 0.197 0.803 24 H 0.337 0.663 25 H 0.335 0.665 26 H 0.188 0.812 27 H 0.194 0.806 28 H 0.139 0.861 29 H 0.108 0.892 30 H 0.141 0.859 31 H 0.066 0.934 32 H 0.077 0.923 33 H 0.075 0.925 34 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.625 19.911 3.705 22.012 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 -0.434 6.434 2 C 0.355 3.645 3 C -0.111 4.111 4 C -0.040 4.040 5 C -0.108 4.108 6 C 0.336 3.664 7 O -0.559 6.559 8 O -0.569 6.569 9 C -0.114 4.114 10 C -0.024 4.024 11 N -0.330 5.330 12 C -0.064 4.064 13 C -0.043 4.043 14 O -0.306 6.306 15 C 0.147 3.853 16 C -0.220 4.220 17 N -0.242 5.242 18 N -0.209 5.209 19 N -0.205 5.205 20 N -0.263 5.263 21 C -0.014 4.014 22 H 0.228 0.772 23 H 0.214 0.786 24 H 0.172 0.828 25 H 0.170 0.830 26 H 0.205 0.795 27 H 0.211 0.789 28 H 0.156 0.844 29 H 0.126 0.874 30 H 0.158 0.842 31 H 0.084 0.916 32 H 0.095 0.905 33 H 0.094 0.906 34 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 6.910 17.367 3.750 19.064 hybrid contribution 1.122 2.675 -0.246 2.911 sum 8.031 20.042 3.504 21.874 Atomic orbital electron populations 1.90883 1.14776 1.87076 1.50709 1.18296 0.86591 0.83331 0.76313 1.20252 0.97336 0.94559 0.98971 1.21808 0.90723 0.93328 0.98108 1.21801 1.03325 0.86603 0.99087 1.28899 0.84990 0.51642 1.00847 1.93414 1.62359 1.34259 1.65838 1.93431 1.59580 1.37468 1.66439 1.21708 0.91773 0.98569 0.99365 1.21384 0.97375 0.85746 0.97860 1.48139 1.08799 1.04508 1.71518 1.23139 0.77105 1.04096 1.02094 1.23353 0.99257 0.83298 0.98436 1.88104 1.18126 1.31466 1.92947 1.19720 0.81513 0.86281 0.97755 1.25495 1.01744 0.99250 0.95487 1.74599 1.23337 0.98630 1.27675 1.77942 1.08961 1.22153 1.11799 1.77937 1.23258 1.08036 1.11267 1.74582 1.19031 1.04966 1.27736 1.21909 0.97276 0.83009 0.99176 0.77190 0.78591 0.82808 0.82989 0.79489 0.78941 0.84369 0.87396 0.84154 0.91586 0.90526 0.90634 0.89598 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 -15.64 16.51 -3.77 -0.06 -15.70 16 2 C 0.57 10.54 7.27 86.86 0.63 11.17 16 3 C -0.11 -0.97 5.07 -20.04 -0.10 -1.07 16 4 C -0.02 -0.07 7.36 22.50 0.17 0.09 16 5 C -0.09 -0.58 9.74 22.45 0.22 -0.36 16 6 C 0.34 4.65 9.79 22.80 0.22 4.87 16 7 O -0.73 -21.70 17.23 -127.47 -2.20 -23.90 16 8 O -0.74 -22.96 17.23 -127.47 -2.20 -25.16 16 9 C -0.10 -0.88 9.74 22.45 0.22 -0.66 16 10 C -0.01 -0.04 9.70 22.50 0.22 0.18 16 11 N -0.60 -11.86 3.03 -821.28 -2.48 -14.35 16 12 C 0.06 0.63 5.38 86.22 0.46 1.09 16 13 C 0.03 0.57 6.97 71.94 0.50 1.07 16 14 O -0.39 -12.90 10.37 -148.98 -1.54 -14.45 16 15 C 0.21 7.91 3.33 29.95 0.10 8.01 16 16 C 0.06 3.34 7.25 138.58 1.00 4.34 16 17 N -0.38 -21.89 12.43 -51.29 -0.64 -22.53 16 18 N -0.22 -13.46 13.47 37.02 0.50 -12.96 16 19 N -0.21 -13.29 13.47 37.02 0.50 -12.80 16 20 N -0.40 -23.25 12.43 -51.29 -0.64 -23.89 16 21 C 0.11 3.50 5.90 86.36 0.51 4.01 16 22 H 0.21 -0.50 6.90 -2.91 -0.02 -0.52 16 23 H 0.20 1.01 7.76 -2.91 -0.02 0.99 16 24 H 0.34 8.76 8.90 -74.06 -0.66 8.10 16 25 H 0.34 9.05 8.90 -74.06 -0.66 8.39 16 26 H 0.19 1.73 7.75 -2.92 -0.02 1.70 16 27 H 0.19 0.96 8.06 -2.91 -0.02 0.94 16 28 H 0.14 0.34 4.69 -2.39 -0.01 0.33 16 29 H 0.11 0.95 8.14 -2.38 -0.02 0.93 16 30 H 0.14 1.55 8.14 -2.38 -0.02 1.53 16 31 H 0.07 1.01 8.14 -2.39 -0.02 0.99 16 32 H 0.08 2.77 8.14 -2.38 -0.02 2.75 16 33 H 0.08 2.59 8.14 -2.39 -0.02 2.57 16 34 H 0.09 3.06 7.11 -2.38 -0.02 3.04 16 Total: -1.00 -95.11 304.42 -6.14 -101.25 By element: Atomic # 1 Polarization: 33.27 SS G_CDS: -1.53 Total: 31.74 kcal Atomic # 6 Polarization: 28.59 SS G_CDS: 4.15 Total: 32.75 kcal Atomic # 7 Polarization: -83.76 SS G_CDS: -2.76 Total: -86.53 kcal Atomic # 8 Polarization: -73.21 SS G_CDS: -6.00 Total: -79.21 kcal Total: -95.11 -6.14 -101.25 kcal The number of atoms in the molecule is 34 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. REAL300019699643.mol2 35 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 194.911 kcal (2) G-P(sol) polarization free energy of solvation -95.107 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 99.804 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.140 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.247 kcal (6) G-S(sol) free energy of system = (1) + (5) 93.664 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.53 seconds