Wall clock time and date at job start Mon Jan 13 2020 18:41:24 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 1.21518 * 1 3 3 C 1.48098 * 120.00445 * 2 1 4 4 C 1.39531 * 120.02384 * 129.41805 * 3 2 1 5 5 C 1.37868 * 119.97838 * 179.97438 * 4 3 2 6 6 C 1.39342 * 120.02572 * 0.25847 * 5 4 3 7 Xx 1.56995 * 119.97941 * 179.72033 * 6 5 4 8 7 O 1.42003 * 120.00227 * 359.97438 * 7 6 5 9 8 O 1.42002 * 119.99943 * 179.97438 * 7 6 5 10 9 C 1.39340 * 120.04250 * 359.48990 * 6 5 4 11 10 C 1.37879 * 120.01920 * 0.50779 * 10 6 5 12 11 N 1.34776 * 120.00020 * 180.02562 * 2 1 3 13 12 C 1.46927 * 120.63582 * 183.50389 * 12 2 1 14 13 C 1.52757 * 109.00924 * 233.58484 * 13 12 2 15 14 C 1.53042 * 109.38532 * 305.58445 * 14 13 12 16 15 C 1.53037 * 109.53488 * 61.24223 * 15 14 13 17 16 C 1.50697 * 109.49899 * 178.68490 * 16 15 14 18 17 N 1.32102 * 126.53834 * 59.52247 * 17 16 15 19 18 N 1.28937 * 107.64800 * 179.87592 * 18 17 16 20 19 N 1.28791 * 108.88950 * 0.39656 * 19 18 17 21 20 N 1.28936 * 108.89147 * 359.75237 * 20 19 18 22 21 C 1.46935 * 120.62741 * 3.78473 * 12 2 1 23 22 H 1.08007 * 120.00708 * 0.02562 * 4 3 2 24 23 H 1.08008 * 119.99272 * 179.97438 * 5 4 3 25 24 H 0.96696 * 114.00150 * 179.97438 * 8 7 6 26 25 H 0.96695 * 113.99945 * 179.97438 * 9 7 6 27 26 H 1.07999 * 119.99088 * 180.23171 * 10 6 5 28 27 H 1.08002 * 120.01102 * 179.76987 * 11 10 6 29 28 H 1.08999 * 109.58499 * 353.42206 * 13 12 2 30 29 H 1.09001 * 109.58346 * 113.84074 * 13 12 2 31 30 H 1.09006 * 109.56204 * 185.55191 * 14 13 12 32 31 H 1.08997 * 109.39030 * 65.51504 * 14 13 12 33 32 H 1.08999 * 109.46097 * 301.22770 * 15 14 13 34 33 H 1.08998 * 109.46002 * 181.26187 * 15 14 13 35 34 H 1.09000 * 109.49782 * 58.58667 * 16 15 14 36 35 H 1.08996 * 109.58805 * 246.15418 * 22 12 2 37 36 H 1.08996 * 109.58589 * 6.58535 * 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 2.9692 1.5035 0.9333 5 6 3.6584 2.6976 0.9321 6 6 3.3396 3.6857 0.0028 7 8 5.1513 5.2723 0.9573 8 8 3.7965 6.0546 -0.9406 9 6 2.3313 3.4640 -0.9330 10 6 1.6409 2.2705 -0.9335 11 7 1.8891 -1.1672 -0.0005 12 6 3.3562 -1.1847 0.0767 13 6 3.9057 -2.0115 -1.0843 14 6 3.2588 -3.3984 -1.0712 15 6 1.7453 -3.2587 -1.2493 16 6 1.1127 -4.6264 -1.2687 17 7 1.1637 -5.5302 -0.3067 18 7 0.4996 -6.5616 -0.7036 19 7 0.0427 -6.3335 -1.8860 20 7 0.4064 -5.1523 -2.2534 21 6 1.1708 -2.4462 -0.0846 22 1 3.2142 0.7390 1.6558 23 1 4.4426 2.8690 1.6547 24 1 5.5743 6.1385 0.8814 25 1 4.3304 6.8568 -0.8600 26 1 2.0875 4.2290 -1.6553 27 1 0.8569 2.1003 -1.6566 28 1 3.7377 -0.1658 0.0108 29 1 3.6670 -1.6330 1.0204 30 1 4.9861 -2.1131 -0.9808 31 1 3.6758 -1.5116 -2.0252 32 1 3.4688 -3.8881 -0.1203 33 1 3.6666 -3.9970 -1.8857 34 1 1.5352 -2.7468 -2.1885 35 1 1.2998 -2.9996 0.8456 36 1 0.1109 -2.2594 -0.2570 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 REAL300019746810.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 18:41:24 Heat of formation + Delta-G solvation = 120.100385 kcal Electronic energy + Delta-G solvation = -24267.063022 eV Core-core repulsion = 20407.909521 eV Total energy + Delta-G solvation = -3859.153501 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 0.77 seconds Orbital eigenvalues (eV) -43.39802 -42.01814 -40.14305 -38.59734 -34.93377 -33.17862 -32.96930 -32.88754 -32.87152 -32.55035 -32.42275 -30.24665 -26.93845 -25.20069 -24.33240 -24.00260 -23.09333 -22.45680 -21.29114 -20.38742 -18.75785 -17.68359 -17.01022 -16.61616 -16.45061 -16.28323 -16.09740 -15.73515 -15.52978 -15.35620 -15.26692 -14.97433 -14.87917 -14.61176 -14.33376 -14.24049 -13.97414 -13.47566 -12.82384 -12.78415 -12.24631 -11.98790 -11.93913 -11.62397 -11.41442 -11.30573 -11.21517 -11.15782 -10.82018 -10.69781 -10.68443 -10.66806 -10.17932 -10.06096 -9.71167 -6.56451 -2.97416 -0.96579 -0.44106 1.23160 1.55878 1.97241 2.13937 2.20951 2.78200 2.98249 3.09988 3.40910 3.42271 3.54449 3.80184 3.89850 4.04930 4.07766 4.16401 4.27607 4.29359 4.45234 4.50279 4.52396 4.62406 4.71014 4.75913 4.77301 4.84445 4.88352 5.08564 5.21599 5.28229 5.33401 5.51841 5.63015 5.95999 6.20040 6.29669 6.41965 6.60239 6.83259 9.02499 Molecular weight = 289.13amu Principal moments of inertia in cm(-1) A = 0.034221 B = 0.003537 C = 0.003415 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 818.002812 B = 7914.746561 C = 8197.885202 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.564 6.564 2 C 0.562 3.438 3 C -0.105 4.105 4 C -0.020 4.020 5 C -0.091 4.091 6 C 0.342 3.658 7 O -0.727 6.727 8 O -0.740 6.740 9 C -0.098 4.098 10 C -0.009 4.009 11 N -0.590 5.590 12 C 0.086 3.914 13 C -0.125 4.125 14 C -0.103 4.103 15 C 0.019 3.981 16 C 0.072 3.928 17 N -0.393 5.393 18 N -0.221 5.221 19 N -0.223 5.223 20 N -0.415 5.415 21 C 0.141 3.859 22 H 0.214 0.786 23 H 0.197 0.803 24 H 0.336 0.664 25 H 0.335 0.665 26 H 0.187 0.813 27 H 0.191 0.809 28 H 0.125 0.875 29 H 0.104 0.896 30 H 0.113 0.887 31 H 0.072 0.928 32 H 0.066 0.934 33 H 0.047 0.953 34 H 0.077 0.923 35 H 0.075 0.925 36 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.669 18.522 4.744 21.895 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 -0.443 6.443 2 C 0.350 3.650 3 C -0.108 4.108 4 C -0.038 4.038 5 C -0.108 4.108 6 C 0.335 3.665 7 O -0.559 6.559 8 O -0.571 6.571 9 C -0.115 4.115 10 C -0.027 4.027 11 N -0.321 5.321 12 C -0.034 4.034 13 C -0.162 4.162 14 C -0.142 4.142 15 C -0.004 4.004 16 C -0.212 4.212 17 N -0.257 5.257 18 N -0.213 5.213 19 N -0.215 5.215 20 N -0.279 5.279 21 C 0.017 3.983 22 H 0.230 0.770 23 H 0.214 0.786 24 H 0.172 0.828 25 H 0.169 0.831 26 H 0.204 0.796 27 H 0.208 0.792 28 H 0.142 0.858 29 H 0.122 0.878 30 H 0.131 0.869 31 H 0.091 0.909 32 H 0.085 0.915 33 H 0.066 0.934 34 H 0.095 0.905 35 H 0.094 0.906 36 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 8.799 16.135 4.724 18.976 hybrid contribution 0.997 2.288 -0.353 2.521 sum 9.796 18.422 4.371 21.318 Atomic orbital electron populations 1.90876 1.15035 1.87215 1.51195 1.18310 0.86557 0.83616 0.76532 1.20297 0.97360 0.94741 0.98447 1.21804 0.90671 0.93060 0.98252 1.21812 1.03114 0.86846 0.99044 1.28894 0.85406 0.51653 1.00544 1.93417 1.63989 1.34892 1.63595 1.93436 1.61381 1.37914 1.64374 1.21690 0.92102 0.98313 0.99383 1.21365 0.97178 0.85959 0.98199 1.48122 1.08988 1.04380 1.70598 1.22487 0.76351 1.03685 1.00863 1.21862 1.01935 0.93136 0.99317 1.21480 0.91515 0.99013 1.02155 1.19475 0.95969 0.85908 0.99006 1.25971 1.04307 1.00483 0.90414 1.74503 1.21727 0.99958 1.29498 1.77900 1.13723 1.21481 1.08160 1.77916 1.23939 1.10539 1.09076 1.74590 1.18187 1.05063 1.30045 1.21264 0.96076 0.82856 0.98104 0.76980 0.78574 0.82845 0.83055 0.79623 0.79198 0.85759 0.87773 0.86883 0.90909 0.91524 0.93384 0.90476 0.90646 0.91879 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 -16.75 16.47 -3.77 -0.06 -16.81 16 2 C 0.56 10.94 7.24 86.86 0.63 11.56 16 3 C -0.11 -1.03 5.01 -20.04 -0.10 -1.14 16 4 C -0.02 -0.08 7.35 22.49 0.17 0.09 16 5 C -0.09 -0.63 9.74 22.45 0.22 -0.41 16 6 C 0.34 4.88 9.79 22.80 0.22 5.11 16 7 O -0.73 -22.03 17.23 -127.47 -2.20 -24.23 16 8 O -0.74 -23.53 17.23 -127.47 -2.20 -25.73 16 9 C -0.10 -0.98 9.74 22.45 0.22 -0.76 16 10 C -0.01 -0.07 9.72 22.50 0.22 0.14 16 11 N -0.59 -11.56 2.98 -822.85 -2.45 -14.01 16 12 C 0.09 0.89 5.34 86.22 0.46 1.35 16 13 C -0.12 -1.78 6.06 30.53 0.19 -1.60 16 14 C -0.10 -2.80 5.15 30.62 0.16 -2.64 16 15 C 0.02 0.68 2.81 -11.46 -0.03 0.65 16 16 C 0.07 3.68 6.88 138.58 0.95 4.63 16 17 N -0.39 -22.00 12.43 -51.29 -0.64 -22.64 16 18 N -0.22 -13.63 13.47 37.02 0.50 -13.13 16 19 N -0.22 -14.00 13.47 37.02 0.50 -13.50 16 20 N -0.42 -24.44 12.43 -51.29 -0.64 -25.08 16 21 C 0.14 4.40 5.69 86.36 0.49 4.89 16 22 H 0.21 -0.50 7.07 -2.91 -0.02 -0.52 16 23 H 0.20 1.09 7.75 -2.91 -0.02 1.06 16 24 H 0.34 8.89 8.90 -74.06 -0.66 8.23 16 25 H 0.33 9.24 8.90 -74.06 -0.66 8.58 16 26 H 0.19 1.91 7.75 -2.91 -0.02 1.89 16 27 H 0.19 1.23 8.06 -2.91 -0.02 1.20 16 28 H 0.12 0.35 4.56 -2.39 -0.01 0.34 16 29 H 0.10 0.73 8.14 -2.39 -0.02 0.71 16 30 H 0.11 0.99 8.14 -2.38 -0.02 0.98 16 31 H 0.07 1.04 8.14 -2.39 -0.02 1.02 16 32 H 0.07 1.91 8.14 -2.39 -0.02 1.89 16 33 H 0.05 1.47 8.14 -2.39 -0.02 1.45 16 34 H 0.08 2.77 8.14 -2.39 -0.02 2.75 16 35 H 0.08 2.47 8.14 -2.39 -0.02 2.45 16 36 H 0.06 2.36 7.02 -2.39 -0.02 2.34 16 Total: -1.00 -93.93 313.22 -4.97 -98.89 By element: Atomic # 1 Polarization: 35.94 SS G_CDS: -1.57 Total: 34.37 kcal Atomic # 6 Polarization: 18.08 SS G_CDS: 3.79 Total: 21.87 kcal Atomic # 7 Polarization: -85.63 SS G_CDS: -2.73 Total: -88.36 kcal Atomic # 8 Polarization: -62.32 SS G_CDS: -4.45 Total: -66.77 kcal Total: -93.93 -4.97 -98.89 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. REAL300019746810.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 218.995 kcal (2) G-P(sol) polarization free energy of solvation -93.929 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 125.066 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.966 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.895 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.100 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.77 seconds