Wall clock time and date at job start Fri Jan 17 2020 01:31:30 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= 0 * 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 N 1.46900 * 109.47274 * 190.00111 * 4 2 1 6 6 H 1.00902 * 109.47269 * 184.99686 * 5 4 2 7 7 H 1.00899 * 109.47373 * 304.99655 * 5 4 2 8 8 C 1.46903 * 109.47385 * 64.99721 * 5 4 2 9 9 C 1.50698 * 109.47163 * 179.97438 * 8 5 4 10 10 C 1.38347 * 119.94230 * 269.72320 * 9 8 5 11 11 C 1.38389 * 120.24813 * 179.76578 * 10 9 8 12 12 C 1.37951 * 120.11755 * 0.51201 * 11 10 9 13 13 C 1.39407 * 119.88143 * 359.74437 * 12 11 10 14 Xx 1.57002 * 120.12745 * 179.97438 * 13 12 11 15 14 O 1.41997 * 120.00258 * 180.02562 * 14 13 12 16 15 O 1.41998 * 119.99634 * 0.02562 * 14 13 12 17 16 C 1.37992 * 119.93558 * 89.99768 * 9 8 5 18 17 C 1.50697 * 109.47356 * 69.99795 * 4 2 1 19 18 C 1.38243 * 119.97580 * 79.72713 * 18 4 2 20 19 C 1.38287 * 120.11413 * 179.76576 * 19 18 4 21 20 C 1.38120 * 120.05310 * 0.51139 * 20 19 18 22 21 C 1.38750 * 119.94512 * 359.74609 * 21 20 19 23 22 O 1.35905 * 120.05548 * 179.97438 * 22 21 20 24 23 C 1.38167 * 119.97196 * 260.00151 * 18 4 2 25 24 H 1.09007 * 109.47218 * 309.99667 * 4 2 1 26 25 H 1.08998 * 109.47055 * 299.99939 * 8 5 4 27 26 H 1.09007 * 109.46880 * 60.00133 * 8 5 4 28 27 H 1.08003 * 119.87551 * 359.97438 * 10 9 8 29 28 H 1.07999 * 119.94097 * 180.23510 * 11 10 9 30 29 H 1.08001 * 120.05877 * 179.76794 * 12 11 10 31 30 H 0.96703 * 113.99666 * 179.97438 * 15 14 13 32 31 H 0.96701 * 114.00064 * 180.02562 * 16 14 13 33 32 H 1.08002 * 120.06582 * 359.96056 * 17 9 8 34 33 H 1.08003 * 119.93761 * 0.02562 * 19 18 4 35 34 H 1.07999 * 119.97350 * 180.22950 * 20 19 18 36 35 H 1.08006 * 120.02607 * 179.76248 * 21 20 19 37 36 H 0.96700 * 113.99874 * 270.02185 * 23 22 21 38 37 H 1.08003 * 120.02921 * 359.95483 * 24 18 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 7 3.3988 -1.0458 0.2454 6 1 3.9152 -1.9093 0.1681 7 1 3.7404 -0.3873 -0.4384 8 6 3.5759 -0.4885 1.5930 9 6 5.0389 -0.2232 1.8387 10 6 5.8346 -1.2071 2.3980 11 6 7.1799 -0.9721 2.6219 12 6 7.7324 0.2497 2.2978 13 6 6.9342 1.2467 1.7389 14 8 6.7413 3.6532 0.7998 15 8 8.9358 2.8854 1.6020 16 6 5.5811 1.0026 1.5107 17 6 1.8032 -1.9893 -1.3257 18 6 2.5625 -1.5893 -2.4095 19 6 2.4127 -2.2185 -3.6318 20 6 1.4959 -3.2416 -3.7753 21 6 0.7288 -3.6414 -2.6904 22 8 -0.1743 -4.6475 -2.8293 23 6 0.8848 -3.0123 -1.4641 24 1 1.5825 -1.9463 0.7965 25 1 3.0182 0.4443 1.6766 26 1 3.2069 -1.2000 2.3319 27 1 5.4051 -2.1634 2.6577 28 1 7.7973 -1.7450 3.0552 29 1 8.7816 0.4334 2.4764 30 1 7.2130 4.4750 0.6062 31 1 9.2270 3.7702 1.3425 32 1 4.9582 1.7713 1.0776 33 1 3.2770 -0.7868 -2.3002 34 1 3.0097 -1.9067 -4.4760 35 1 1.3765 -3.7302 -4.7311 36 1 -1.0563 -4.3508 -3.0921 37 1 0.2891 -3.3220 -0.6181 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018695748.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:31:30 Heat of formation + Delta-G solvation = 46.850976 kcal Electronic energy + Delta-G solvation = -24433.568887 eV Core-core repulsion = 20492.997812 eV Total energy + Delta-G solvation = -3940.571075 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 290.126 amu Computer time = 0.82 seconds Orbital eigenvalues (eV) -42.69290 -41.04107 -40.22013 -38.77888 -37.63882 -35.29301 -34.17720 -33.23349 -32.67238 -32.51427 -32.20454 -30.87875 -28.46691 -27.21526 -24.06303 -23.83316 -23.38670 -22.67293 -21.21288 -19.67366 -19.49586 -18.39429 -17.79274 -17.70762 -17.25347 -17.00369 -16.62191 -16.39213 -15.91470 -15.85997 -15.78987 -15.66784 -15.34814 -15.12316 -14.81172 -14.61777 -14.48337 -13.87834 -13.75525 -13.52859 -13.41025 -12.96508 -12.84286 -12.69253 -11.57409 -11.39787 -11.29566 -10.90898 -10.80134 -10.66025 -10.54040 -10.45306 -10.28964 -9.83397 -9.60061 -6.67482 -2.90334 -0.79154 -0.61667 -0.02981 0.19172 1.01028 1.88190 2.26448 2.42477 2.62433 2.76213 2.87281 3.09703 3.10234 3.25207 3.38454 3.43761 3.57861 3.65937 3.70188 3.82489 3.99553 4.04687 4.10897 4.22850 4.33570 4.35633 4.46519 4.51641 4.66604 4.71236 4.74443 4.83097 4.87175 5.11981 5.16250 5.29787 5.34263 5.69065 6.28738 6.46788 6.74572 7.76900 7.90858 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.480 3.520 3 O -0.700 6.700 4 C 0.039 3.961 5 N -0.469 5.469 6 H 0.448 0.552 7 H 0.428 0.572 8 C 0.045 3.955 9 C -0.073 4.073 10 C -0.038 4.038 11 C -0.042 4.042 12 C -0.089 4.089 13 C 0.307 3.693 14 O -0.750 6.750 15 O -0.743 6.743 16 C -0.096 4.096 17 C -0.090 4.090 18 C -0.134 4.134 19 C -0.098 4.098 20 C -0.145 4.145 21 C 0.098 3.902 22 O -0.512 6.512 23 C -0.122 4.122 24 H 0.183 0.817 25 H 0.122 0.878 26 H 0.204 0.796 27 H 0.236 0.764 28 H 0.225 0.775 29 H 0.173 0.827 30 H 0.333 0.667 31 H 0.334 0.666 32 H 0.160 0.840 33 H 0.146 0.854 34 H 0.151 0.849 35 H 0.140 0.860 36 H 0.411 0.589 37 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.629 -18.824 4.673 20.842 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 -0.618 6.618 2 C 0.315 3.685 3 O -0.618 6.618 4 C -0.067 4.067 5 N 0.035 4.965 6 H 0.286 0.714 7 H 0.262 0.738 8 C -0.077 4.077 9 C -0.074 4.074 10 C -0.055 4.055 11 C -0.058 4.058 12 C -0.106 4.106 13 C 0.301 3.699 14 O -0.582 6.582 15 O -0.575 6.575 16 C -0.114 4.114 17 C -0.091 4.091 18 C -0.152 4.152 19 C -0.116 4.116 20 C -0.163 4.163 21 C 0.054 3.946 22 O -0.326 6.326 23 C -0.141 4.141 24 H 0.200 0.800 25 H 0.140 0.860 26 H 0.221 0.779 27 H 0.252 0.748 28 H 0.241 0.759 29 H 0.191 0.809 30 H 0.167 0.833 31 H 0.169 0.831 32 H 0.177 0.823 33 H 0.163 0.837 34 H 0.169 0.831 35 H 0.158 0.842 36 H 0.270 0.730 37 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 6.983 -20.130 5.403 21.981 hybrid contribution 0.640 3.433 -1.468 3.788 sum 7.623 -16.697 3.936 18.772 Atomic orbital electron populations 1.90869 1.19682 1.89772 1.61453 1.18607 0.86553 0.86776 0.76528 1.90833 1.73161 1.34852 1.62911 1.22990 0.80184 1.03514 1.00041 1.43793 1.14659 1.20920 1.17152 0.71410 0.73785 1.22730 0.92670 1.08511 0.83747 1.19529 0.95045 0.89012 1.03811 1.22565 0.92159 1.00847 0.89973 1.22108 0.96414 0.90776 0.96518 1.22438 1.04626 0.88115 0.95447 1.28641 0.87241 0.47603 1.06378 1.93398 1.38985 1.35779 1.90004 1.93373 1.42849 1.32233 1.89014 1.21881 0.90742 0.99074 0.99662 1.19104 0.99684 0.96406 0.93868 1.21241 1.01268 0.99944 0.92764 1.21295 0.97554 0.94634 0.98133 1.21819 0.97475 0.97822 0.99214 1.18617 0.93670 0.89438 0.92909 1.84756 1.24578 1.31833 1.91389 1.21357 0.98848 0.95146 0.98771 0.79973 0.86012 0.77893 0.74758 0.75879 0.80943 0.83279 0.83121 0.82277 0.83671 0.83109 0.84232 0.72982 0.83992 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 -0.70 -18.99 18.00 19.05 0.34 -18.65 16 2 C 0.48 5.82 6.71 71.23 0.48 6.30 16 3 O -0.70 -12.50 15.21 19.04 0.29 -12.21 16 4 C 0.04 -0.43 2.52 43.42 0.11 -0.32 16 5 N -0.47 11.92 1.26 -503.37 -0.63 11.29 16 6 H 0.45 -17.14 8.59 -89.69 -0.77 -17.91 16 7 H 0.43 -9.62 6.60 -89.69 -0.59 -10.21 16 8 C 0.04 -1.14 5.12 85.56 0.44 -0.70 16 9 C -0.07 1.82 5.35 -19.90 -0.11 1.72 16 10 C -0.04 1.26 9.69 22.33 0.22 1.48 16 11 C -0.04 1.15 10.03 22.24 0.22 1.37 16 12 C -0.09 1.26 9.75 22.48 0.22 1.48 16 13 C 0.31 -1.13 9.80 22.83 0.22 -0.90 16 14 O -0.75 -16.78 17.25 -127.47 -2.20 -18.98 16 15 O -0.74 -14.54 17.25 -127.47 -2.20 -16.74 16 16 C -0.10 1.04 9.40 22.49 0.21 1.25 16 17 C -0.09 0.64 4.83 -19.88 -0.10 0.55 16 18 C -0.13 1.08 9.30 22.28 0.21 1.29 16 19 C -0.10 0.60 10.04 22.25 0.22 0.83 16 20 C -0.14 0.49 9.99 22.36 0.22 0.71 16 21 C 0.10 -0.17 6.70 22.50 0.15 -0.02 16 22 O -0.51 0.81 13.50 -92.48 -1.25 -0.43 16 23 C -0.12 0.44 9.61 22.37 0.21 0.66 16 24 H 0.18 -3.31 7.95 -2.38 -0.02 -3.33 16 25 H 0.12 -1.57 5.95 -2.39 -0.01 -1.58 16 26 H 0.20 -7.31 8.05 -2.38 -0.02 -7.33 16 27 H 0.24 -10.43 8.06 -2.91 -0.02 -10.45 16 28 H 0.22 -7.85 8.06 -2.91 -0.02 -7.87 16 29 H 0.17 -1.90 7.77 -2.91 -0.02 -1.92 16 30 H 0.33 6.47 8.90 -74.06 -0.66 5.81 16 31 H 0.33 5.73 8.90 -74.06 -0.66 5.07 16 32 H 0.16 -0.50 7.77 -2.91 -0.02 -0.52 16 33 H 0.15 -1.92 6.74 -2.91 -0.02 -1.94 16 34 H 0.15 -1.48 8.06 -2.91 -0.02 -1.50 16 35 H 0.14 -0.72 8.06 -2.91 -0.02 -0.74 16 36 H 0.41 -3.55 9.06 -74.06 -0.67 -4.22 16 37 H 0.14 -0.72 8.04 -2.91 -0.02 -0.74 16 Total: 0.00 -93.14 327.88 -6.30 -99.44 By element: Atomic # 1 Polarization: -55.81 SS G_CDS: -3.59 Total: -59.40 kcal Atomic # 6 Polarization: 12.75 SS G_CDS: 2.94 Total: 15.68 kcal Atomic # 7 Polarization: 11.92 SS G_CDS: -0.63 Total: 11.29 kcal Atomic # 8 Polarization: -62.00 SS G_CDS: -5.01 Total: -67.01 kcal Total: -93.14 -6.30 -99.44 kcal The number of atoms in the molecule is 37 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. REAL300018695748.mol2 38 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 146.294 kcal (2) G-P(sol) polarization free energy of solvation -93.145 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 53.149 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.298 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.443 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.851 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.82 seconds