Wall clock time and date at job start Mon Jan 13 2020 19:08:45 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 1.21589 * 1 3 3 N 1.34776 * 119.99478 * 2 1 4 4 C 1.39181 * 120.00523 * 355.45505 * 3 2 1 5 5 C 1.35163 * 120.00871 * 34.99319 * 4 3 2 6 6 C 1.40128 * 122.27801 * 179.84975 * 5 4 3 7 7 C 1.34667 * 122.50523 * 0.39394 * 6 5 4 8 8 C 1.47642 * 120.35557 * 359.84173 * 7 6 5 9 9 C 1.48120 * 117.49656 * 359.97438 * 8 7 6 10 10 N 1.32256 * 116.67028 * 179.97438 * 9 8 7 11 Xx 1.67108 * 100.50263 * 0.02562 * 10 9 8 12 11 N 1.32737 * 125.97288 * 179.97438 * 8 7 6 13 12 N 1.34777 * 120.00118 * 180.02562 * 2 1 3 14 13 C 1.47022 * 125.64577 * 179.97438 * 13 2 1 15 14 C 1.54423 * 107.27851 * 178.97505 * 14 13 2 16 15 C 1.55156 * 102.89647 * 337.81766 * 15 14 13 17 16 C 1.50699 * 111.00396 * 153.59269 * 16 15 14 18 17 N 1.32109 * 126.53609 * 302.86462 * 17 16 15 19 18 N 1.28943 * 107.64012 * 179.87391 * 18 17 16 20 19 N 1.28784 * 108.89504 * 0.39762 * 19 18 17 21 20 N 1.28943 * 108.89082 * 359.75278 * 20 19 18 22 21 C 1.47420 * 125.64848 * 0.02562 * 13 2 1 23 22 H 0.97004 * 119.99892 * 175.45162 * 3 2 1 24 23 H 1.08003 * 118.86090 * 0.02967 * 5 4 3 25 24 H 1.08002 * 118.74516 * 180.23493 * 6 5 4 26 25 H 1.08000 * 119.82254 * 179.85375 * 7 6 5 27 26 H 1.08994 * 109.88290 * 298.39676 * 14 13 2 28 27 H 1.08994 * 109.87938 * 59.40914 * 14 13 2 29 28 H 1.09000 * 110.76514 * 219.45989 * 15 14 13 30 29 H 1.09005 * 110.72202 * 96.15578 * 15 14 13 31 30 H 1.08995 * 111.00414 * 277.40591 * 16 15 14 32 31 H 1.09004 * 110.36791 * 85.24944 * 22 13 2 33 32 H 1.09004 * 110.36954 * 322.93118 * 22 13 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 1.2159 0.0000 0.0000 3 7 1.8897 1.1673 0.0000 4 6 1.1970 2.3707 -0.0955 5 6 -0.0145 2.5016 0.4892 6 6 -0.7514 3.6918 0.4257 7 6 -0.3086 4.7831 -0.2274 8 6 0.9997 4.7637 -0.9114 9 6 1.7871 3.5109 -0.8458 10 7 2.9560 3.5113 -1.4645 11 7 1.5422 5.7704 -1.5852 12 7 1.8898 -1.1672 -0.0005 13 6 3.3529 -1.3118 -0.0011 14 6 3.6643 -2.8241 0.0248 15 6 2.3637 -3.4355 0.6094 16 6 2.1808 -4.8584 0.1480 17 7 2.1207 -5.2779 -1.1033 18 7 1.9615 -6.5572 -1.0793 19 7 1.9119 -6.9484 0.1466 20 7 2.0442 -5.9234 0.9176 21 6 1.2820 -2.5102 -0.0017 22 1 2.8574 1.1686 0.0666 23 1 -0.4277 1.6607 1.0264 24 1 -1.7122 3.7347 0.9170 25 1 -0.9137 5.6774 -0.2507 26 1 3.7694 -0.8630 -0.9028 27 1 3.7734 -0.8294 0.8812 28 1 4.5144 -3.0325 0.6745 29 1 3.8470 -3.1976 -0.9828 30 1 2.3590 -3.3763 1.6978 31 1 1.0488 -2.8203 -1.0203 32 1 0.3825 -2.5201 0.6139 RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300020232019.mol2 33 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 19:08:45 Heat of formation + Delta-G solvation = 210.500975 kcal Electronic energy + Delta-G solvation = -22731.029501 eV Core-core repulsion = 19074.086173 eV Total energy + Delta-G solvation = -3656.943328 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 283.110 amu Computer time = 2.36 seconds Orbital eigenvalues (eV) -43.39201 -42.00633 -40.00898 -38.69345 -36.29635 -35.17328 -34.02175 -32.88660 -32.74315 -31.18641 -29.93038 -29.16076 -26.63062 -25.27826 -23.47626 -22.87776 -22.63343 -22.05252 -20.98683 -20.58938 -19.48454 -18.08056 -17.57489 -17.04809 -16.60255 -16.34294 -16.27400 -15.92294 -15.33067 -14.89708 -14.79602 -14.62080 -14.19778 -14.06795 -14.00471 -13.70272 -13.27417 -12.98646 -12.83760 -12.52097 -12.44472 -12.40108 -11.84914 -11.77042 -11.42348 -11.19977 -11.06344 -10.69384 -10.67365 -9.93829 -9.83001 -9.20985 -8.93499 -2.80327 -1.30840 0.53110 0.93185 1.11776 1.79297 2.12777 2.14359 2.40901 2.47535 2.80862 3.35349 3.40196 3.56412 3.68126 3.72814 4.09564 4.13041 4.18233 4.21297 4.23810 4.53078 4.59754 4.66732 4.75113 4.80981 4.90981 5.00789 5.07637 5.12879 5.22834 5.29127 5.40822 5.46637 5.62991 5.70133 5.81508 5.92957 6.29475 6.57614 7.13815 9.02681 Molecular weight = 283.11amu Principal moments of inertia in cm(-1) A = 0.039978 B = 0.003609 C = 0.003440 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 700.210587 B = 7756.358206 C = 8136.607944 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.590 6.590 2 C 0.725 3.275 3 N -0.656 5.656 4 C 0.199 3.801 5 C -0.110 4.110 6 C 0.000 4.000 7 C -0.100 4.100 8 C 0.192 3.808 9 C 0.159 3.841 10 N -0.442 5.442 11 N -0.328 5.328 12 N -0.622 5.622 13 C 0.102 3.898 14 C -0.111 4.111 15 C 0.014 3.986 16 C 0.077 3.923 17 N -0.397 5.397 18 N -0.221 5.221 19 N -0.220 5.220 20 N -0.407 5.407 21 C 0.150 3.850 22 H 0.421 0.579 23 H 0.162 0.838 24 H 0.203 0.797 25 H 0.204 0.796 26 H 0.083 0.917 27 H 0.108 0.892 28 H 0.104 0.896 29 H 0.063 0.937 30 H 0.109 0.891 31 H 0.053 0.947 32 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.994 25.784 6.816 26.967 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 -0.468 6.468 2 C 0.428 3.572 3 N -0.303 5.303 4 C 0.095 3.905 5 C -0.137 4.137 6 C -0.023 4.023 7 C -0.125 4.125 8 C -0.037 4.037 9 C -0.076 4.076 10 N -0.199 5.199 11 N -0.085 5.085 12 N -0.358 5.358 13 C -0.020 4.020 14 C -0.150 4.150 15 C -0.009 4.009 16 C -0.206 4.206 17 N -0.261 5.261 18 N -0.213 5.213 19 N -0.212 5.212 20 N -0.271 5.271 21 C 0.025 3.975 22 H 0.259 0.741 23 H 0.180 0.820 24 H 0.219 0.781 25 H 0.221 0.779 26 H 0.102 0.898 27 H 0.126 0.874 28 H 0.123 0.877 29 H 0.081 0.919 30 H 0.127 0.873 31 H 0.071 0.929 32 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -2.948 25.853 4.913 26.481 hybrid contribution 0.337 -0.282 0.142 0.462 sum -2.611 25.571 5.055 26.197 Atomic orbital electron populations 1.90909 1.11950 1.85696 1.58226 1.15222 0.84578 0.79431 0.77976 1.42197 1.11451 1.02043 1.74564 1.17590 0.95263 0.82304 0.95392 1.21254 0.93348 1.00378 0.98759 1.21384 1.00206 0.88605 0.92088 1.22365 0.83658 1.03495 1.03016 1.27411 0.92361 0.92638 0.91305 1.25107 0.93144 0.91314 0.98048 1.87863 1.07196 1.16228 1.08589 1.87983 1.12535 0.96203 1.11734 1.47498 1.08460 1.03857 1.75951 1.22311 0.78735 0.96945 1.04015 1.22621 0.96924 0.93251 1.02172 1.20238 0.96208 0.83913 1.00494 1.25676 1.09080 0.97857 0.88018 1.74541 1.23070 1.05119 1.23381 1.77924 1.21750 1.04978 1.16630 1.77918 1.22078 1.23933 0.97273 1.74580 1.23202 0.97319 1.31958 1.21865 0.96010 0.79016 1.00567 0.74134 0.82048 0.78056 0.77903 0.89839 0.87415 0.87723 0.91852 0.87292 0.92894 0.90502 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 -0.59 -18.11 13.99 -4.00 -0.06 -18.17 16 2 C 0.73 18.82 8.30 179.05 1.49 20.31 16 3 N -0.66 -13.16 5.29 -312.14 -1.65 -14.81 16 4 C 0.20 3.68 6.51 40.06 0.26 3.94 16 5 C -0.11 -1.45 8.55 22.02 0.19 -1.26 16 6 C 0.00 0.00 9.83 21.91 0.22 0.22 16 7 C -0.10 -0.65 10.27 23.94 0.25 -0.41 16 8 C 0.19 3.41 7.36 44.12 0.32 3.73 16 9 C 0.16 3.45 7.34 44.50 0.33 3.77 16 10 N -0.44 -12.36 19.00 -42.73 -0.81 -13.17 16 11 N -0.33 -7.64 19.05 -43.27 -0.82 -8.46 16 12 N -0.62 -16.59 3.33 -829.57 -2.76 -19.35 16 13 C 0.10 2.12 6.16 86.76 0.53 2.65 16 14 C -0.11 -3.14 6.42 31.82 0.20 -2.94 16 15 C 0.01 0.51 3.57 -10.15 -0.04 0.47 16 16 C 0.08 3.95 7.01 138.58 0.97 4.92 16 17 N -0.40 -22.73 12.19 -51.29 -0.63 -23.35 16 18 N -0.22 -13.78 13.47 37.02 0.50 -13.28 16 19 N -0.22 -13.76 13.47 37.02 0.50 -13.26 16 20 N -0.41 -23.58 12.43 -51.29 -0.64 -24.22 16 21 C 0.15 5.14 6.36 86.86 0.55 5.70 16 22 H 0.42 7.09 7.81 -92.71 -0.72 6.36 16 23 H 0.16 2.50 6.03 -2.91 -0.02 2.48 16 24 H 0.20 -0.81 8.06 -2.91 -0.02 -0.83 16 25 H 0.20 -0.15 8.06 -2.91 -0.02 -0.18 16 26 H 0.08 1.55 8.14 -2.39 -0.02 1.54 16 27 H 0.11 1.48 8.12 -2.39 -0.02 1.46 16 28 H 0.10 2.51 8.14 -2.39 -0.02 2.50 16 29 H 0.06 2.13 7.96 -2.38 -0.02 2.12 16 30 H 0.11 3.61 8.14 -2.39 -0.02 3.59 16 31 H 0.05 2.13 7.90 -2.38 -0.02 2.11 16 32 H 0.08 2.67 8.04 -2.39 -0.02 2.65 16 Total: -1.00 -81.16 286.30 -2.02 -83.18 By element: Atomic # 1 Polarization: 24.72 SS G_CDS: -0.92 Total: 23.80 kcal Atomic # 6 Polarization: 35.82 SS G_CDS: 5.28 Total: 41.10 kcal Atomic # 7 Polarization: -123.59 SS G_CDS: -6.31 Total: -129.91 kcal Atomic # 8 Polarization: -18.11 SS G_CDS: -0.06 Total: -18.17 kcal Total: -81.16 -2.02 -83.18 kcal The number of atoms in the molecule is 32 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. REAL300020232019.mol2 33 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 293.676 kcal (2) G-P(sol) polarization free energy of solvation -81.160 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.516 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.016 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -83.175 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.501 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.36 seconds