Wall clock time and date at job start Mon Jan 13 2020 22:00:23 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 1.21929 * 1 3 3 O 1.21914 * 119.99888 * 2 1 4 4 C 1.50693 * 119.99910 * 180.02562 * 2 1 3 5 5 C 1.54134 * 110.58703 * 115.69882 * 4 2 1 6 6 C 1.51208 * 103.98472 * 241.45210 * 5 4 2 7 7 C 1.46286 * 125.28432 * 179.97438 * 6 5 4 8 8 O 1.21722 * 119.99558 * 353.40824 * 7 6 5 9 9 N 1.34770 * 120.00180 * 173.41229 * 7 6 5 10 10 C 1.47598 * 118.64492 * 182.64700 * 9 7 6 11 11 C 1.53601 * 112.34242 * 222.03403 * 10 9 7 12 12 C 1.50881 * 109.95312 * 40.83321 * 11 10 9 13 13 C 1.52570 * 109.36147 * 268.02793 * 12 11 10 14 Xx 1.56996 * 108.51225 * 206.26559 * 13 12 11 15 14 O 1.41999 * 119.99971 * 235.23115 * 14 13 12 16 15 O 1.42001 * 119.99995 * 55.23136 * 14 13 12 17 16 C 1.47087 * 114.32795 * 85.00627 * 13 12 11 18 17 C 1.44581 * 118.64462 * 2.91244 * 9 7 6 19 18 N 1.29439 * 109.43318 * 0.02562 * 6 5 4 20 19 N 1.39333 * 113.99424 * 359.97438 * 19 6 5 21 20 C 1.39608 * 125.54213 * 180.02562 * 20 19 6 22 21 C 1.38960 * 120.08155 * 179.69703 * 21 20 19 23 22 C 1.38091 * 119.92056 * 179.81065 * 22 21 20 24 23 C 1.38304 * 120.07818 * 0.44908 * 23 22 21 25 24 C 1.38299 * 120.15778 * 359.78605 * 24 23 22 26 25 C 1.38089 * 120.08429 * 0.02562 * 25 24 23 27 26 H 1.09004 * 110.64250 * 238.57388 * 4 2 1 28 27 H 1.08996 * 110.52995 * 0.07459 * 5 4 2 29 28 H 1.09001 * 110.52972 * 122.83462 * 5 4 2 30 29 H 1.08997 * 108.95087 * 342.83925 * 10 9 7 31 30 H 1.09000 * 108.94774 * 101.46528 * 10 9 7 32 31 H 1.09000 * 109.51134 * 280.63869 * 11 10 9 33 32 H 1.09003 * 109.26333 * 160.87202 * 11 10 9 34 33 H 1.08993 * 109.49242 * 148.05729 * 12 11 10 35 34 H 1.09007 * 109.50834 * 28.00198 * 12 11 10 36 35 H 1.08997 * 108.38457 * 323.84370 * 13 12 11 37 36 H 0.96700 * 114.00241 * 180.02562 * 15 14 13 38 37 H 0.96705 * 113.99660 * 180.02562 * 16 14 13 39 38 H 1.08996 * 109.33193 * 176.94157 * 17 13 12 40 39 H 1.08998 * 109.32802 * 57.46335 * 17 13 12 41 40 H 1.08998 * 109.45252 * 209.29411 * 18 9 7 42 41 H 1.09002 * 109.44754 * 329.21752 * 18 9 7 43 42 H 1.08003 * 120.04350 * 0.02562 * 22 21 20 44 43 H 1.07993 * 119.96334 * 180.21182 * 23 22 21 45 44 H 1.07994 * 119.92157 * 179.76132 * 24 23 22 46 45 H 1.08000 * 119.96148 * 179.97438 * 25 24 23 47 46 H 1.07996 * 120.04424 * 179.97438 * 26 25 24 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.7856 -1.4610 -1.3008 6 6 2.2081 -2.7004 -1.9464 7 6 2.6476 -3.2735 -3.2185 8 8 3.4621 -2.6824 -3.9032 9 7 2.1506 -4.4558 -3.6325 10 6 2.6585 -5.0350 -4.8915 11 6 1.5372 -5.6373 -5.7513 12 6 0.3250 -4.7394 -5.7192 13 6 -0.6024 -5.1818 -4.5914 14 8 -2.8187 -3.9535 -4.0532 15 8 -2.6445 -5.1673 -6.1852 16 6 -0.2650 -4.6208 -3.2743 17 6 1.1378 -5.1018 -2.8280 18 7 1.2638 -3.1750 -1.1991 19 7 1.0387 -2.4413 -0.0362 20 6 0.0824 -2.7364 0.9373 21 6 -0.0408 -1.9275 2.0604 22 6 -0.9904 -2.2203 3.0193 23 6 -1.8120 -3.3223 2.8673 24 6 -1.6890 -4.1324 1.7532 25 6 -0.7442 -3.8436 0.7884 26 1 2.6255 -1.3723 0.8698 27 1 2.6453 -0.5936 -1.9457 28 1 3.8425 -1.6044 -1.0760 29 1 3.1617 -4.2547 -5.4625 30 1 3.3785 -5.8186 -4.6556 31 1 1.2693 -6.6202 -5.3638 32 1 1.8862 -5.7368 -6.7792 33 1 -0.2022 -4.8060 -6.6708 34 1 0.6392 -3.7096 -5.5489 35 1 -0.5671 -6.2691 -4.5238 36 1 -3.7098 -3.7416 -4.3633 37 1 -3.5496 -4.8550 -6.3204 38 1 -1.0065 -4.9441 -2.5437 39 1 -0.2712 -3.5324 -3.3333 40 1 1.2082 -6.1821 -2.9544 41 1 1.2915 -4.8487 -1.7790 42 1 0.6030 -1.0689 2.1816 43 1 -1.0890 -1.5901 3.8907 44 1 -2.5512 -3.5511 3.6207 45 1 -2.3319 -4.9925 1.6380 46 1 -0.6484 -4.4769 -0.0812 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300009850720.mol2 47 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 22:00:23 Heat of formation + Delta-G solvation = -24.265338 kcal Electronic energy + Delta-G solvation = -34648.463616 eV Core-core repulsion = 29965.462148 eV Total energy + Delta-G solvation = -4683.001469 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.171 amu Computer time = 1.38 seconds Orbital eigenvalues (eV) -42.36241 -41.24225 -39.64217 -39.16800 -38.85199 -35.48663 -35.16177 -34.40211 -33.82913 -32.76218 -32.29068 -32.19365 -31.50306 -30.07515 -28.35536 -26.60779 -25.57818 -25.19012 -23.45945 -22.73773 -22.04743 -21.49437 -20.60175 -20.00352 -18.95231 -18.23029 -17.72078 -17.64508 -17.02896 -16.91296 -16.30476 -16.02793 -15.95007 -15.72939 -15.67473 -15.55756 -15.23400 -15.06882 -14.90097 -14.70087 -14.60661 -14.35424 -14.28722 -14.07881 -14.00908 -13.92633 -13.34651 -13.19612 -13.09781 -12.92034 -12.63730 -12.38105 -12.31070 -12.12289 -11.97512 -11.67227 -11.28978 -10.92783 -10.88151 -10.84384 -10.50633 -10.41407 -10.14020 -9.89015 -9.86749 -9.81896 -8.33895 -6.32672 -1.96184 -0.31052 0.51552 0.75391 1.12128 1.59879 1.80046 2.61735 2.65275 2.91980 2.93296 2.97228 3.06257 3.13143 3.40463 3.55845 3.61796 3.73295 3.79678 3.91355 3.97696 4.07215 4.09335 4.15222 4.21522 4.26591 4.34533 4.39387 4.48641 4.57624 4.60125 4.64529 4.67634 4.74522 4.83624 4.85337 4.90093 4.94927 4.99488 5.13365 5.29940 5.43654 5.54515 5.66399 5.77637 5.87749 6.18617 6.53792 6.59873 6.71679 6.77167 7.78348 8.11397 Molecular weight = 347.17amu Principal moments of inertia in cm(-1) A = 0.009815 B = 0.004661 C = 0.003744 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2852.071753 B = 6005.852925 C = 7475.930179 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.475 3.525 3 O -0.730 6.730 4 C 0.050 3.950 5 C -0.080 4.080 6 C -0.009 4.009 7 C 0.606 3.394 8 O -0.541 6.541 9 N -0.591 5.591 10 C 0.094 3.906 11 C -0.103 4.103 12 C -0.174 4.174 13 C 0.399 3.601 14 O -0.780 6.780 15 O -0.772 6.772 16 C -0.198 4.198 17 C 0.129 3.871 18 N -0.154 5.154 19 N -0.439 5.439 20 C 0.209 3.791 21 C -0.170 4.170 22 C -0.095 4.095 23 C -0.157 4.157 24 C -0.084 4.084 25 C -0.170 4.170 26 H 0.100 0.900 27 H 0.069 0.931 28 H 0.127 0.873 29 H 0.088 0.912 30 H 0.124 0.876 31 H 0.129 0.871 32 H 0.144 0.856 33 H 0.127 0.873 34 H 0.074 0.926 35 H 0.198 0.802 36 H 0.316 0.684 37 H 0.322 0.678 38 H 0.126 0.874 39 H 0.062 0.938 40 H 0.168 0.832 41 H 0.139 0.861 42 H 0.081 0.919 43 H 0.137 0.863 44 H 0.156 0.844 45 H 0.162 0.838 46 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.241 -25.689 -4.805 26.870 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 0.311 3.689 3 O -0.647 6.647 4 C -0.058 4.058 5 C -0.120 4.120 6 C -0.200 4.200 7 C 0.392 3.608 8 O -0.415 6.415 9 N -0.323 5.323 10 C -0.025 4.025 11 C -0.139 4.139 12 C -0.211 4.211 13 C 0.378 3.622 14 O -0.612 6.612 15 O -0.604 6.604 16 C -0.237 4.237 17 C 0.005 3.995 18 N 0.031 4.969 19 N -0.240 5.240 20 C 0.113 3.887 21 C -0.193 4.193 22 C -0.113 4.113 23 C -0.176 4.176 24 C -0.102 4.102 25 C -0.191 4.191 26 H 0.117 0.883 27 H 0.087 0.913 28 H 0.145 0.855 29 H 0.106 0.894 30 H 0.142 0.858 31 H 0.147 0.853 32 H 0.162 0.838 33 H 0.144 0.856 34 H 0.093 0.907 35 H 0.215 0.785 36 H 0.149 0.851 37 H 0.155 0.845 38 H 0.144 0.856 39 H 0.081 0.919 40 H 0.186 0.814 41 H 0.156 0.844 42 H 0.099 0.901 43 H 0.155 0.845 44 H 0.174 0.826 45 H 0.180 0.820 46 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 7.312 -26.129 -4.672 27.532 hybrid contribution -1.486 2.955 -0.193 3.313 sum 5.827 -23.174 -4.865 24.386 Atomic orbital electron populations 1.90679 1.18931 1.90791 1.61427 1.18993 0.86533 0.87485 0.75878 1.90636 1.74410 1.35865 1.63835 1.23313 0.92213 0.89999 1.00252 1.21520 1.01602 0.95933 0.92975 1.24613 0.98667 0.98880 0.97890 1.16558 0.80845 0.81224 0.82151 1.90858 1.34458 1.60931 1.55227 1.47826 1.39605 1.19939 1.24954 1.22453 0.97147 1.00690 0.82200 1.21823 0.88484 0.98649 1.04992 1.22481 0.94457 1.03846 1.00281 1.31455 0.37367 0.99653 0.93688 1.93508 1.32255 1.82169 1.53226 1.93412 1.31515 1.79938 1.55495 1.22631 1.00392 1.04359 0.96285 1.22450 0.77853 1.01307 0.97873 1.74407 1.11298 1.17042 0.94123 1.48236 1.35005 1.23618 1.17131 1.17591 0.89229 0.95408 0.86494 1.20650 1.03362 0.99324 0.95931 1.21132 0.94167 0.97941 0.98077 1.21361 1.00915 0.95494 0.99865 1.21329 0.96311 1.00019 0.92577 1.20907 0.98202 0.97651 1.02377 0.88253 0.91279 0.85496 0.89370 0.85816 0.85322 0.83831 0.85559 0.90701 0.78523 0.85095 0.84541 0.85631 0.91919 0.81440 0.84427 0.90089 0.84493 0.82620 0.82017 0.84170 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 -50.68 15.50 19.03 0.29 -50.38 16 2 C 0.47 31.21 6.04 71.23 0.43 31.64 16 3 O -0.73 -52.83 17.97 19.07 0.34 -52.49 16 4 C 0.05 2.47 3.29 44.51 0.15 2.62 16 5 C -0.08 -3.38 6.37 30.39 0.19 -3.19 16 6 C -0.01 -0.31 6.98 45.17 0.32 0.00 16 7 C 0.61 16.38 7.58 86.34 0.65 17.03 16 8 O -0.54 -17.41 16.19 -4.42 -0.07 -17.49 16 9 N -0.59 -8.66 2.25 -824.03 -1.85 -10.51 16 10 C 0.09 0.56 6.08 86.37 0.53 1.08 16 11 C -0.10 -0.05 5.71 30.11 0.17 0.12 16 12 C -0.17 -2.16 5.39 29.76 0.16 -1.99 16 13 C 0.40 6.45 5.17 28.61 0.15 6.60 16 14 O -0.78 -34.85 16.57 -127.47 -2.11 -36.96 16 15 O -0.77 -29.23 17.03 -127.47 -2.17 -31.40 16 16 C -0.20 -3.90 3.88 29.39 0.11 -3.79 16 17 C 0.13 1.44 4.99 87.37 0.44 1.88 16 18 N -0.15 -5.39 6.85 -43.41 -0.30 -5.69 16 19 N -0.44 -19.33 3.61 -319.35 -1.15 -20.48 16 20 C 0.21 8.92 6.08 38.25 0.23 9.15 16 21 C -0.17 -7.58 8.20 22.41 0.18 -7.40 16 22 C -0.09 -3.32 10.04 22.25 0.22 -3.10 16 23 C -0.16 -4.43 10.04 22.30 0.22 -4.20 16 24 C -0.08 -2.32 10.04 22.25 0.22 -2.09 16 25 C -0.17 -5.72 9.64 22.41 0.22 -5.51 16 26 H 0.10 4.61 8.14 -2.38 -0.02 4.59 16 27 H 0.07 3.37 7.72 -2.39 -0.02 3.36 16 28 H 0.13 4.43 8.14 -2.39 -0.02 4.41 16 29 H 0.09 0.97 6.93 -2.39 -0.02 0.96 16 30 H 0.12 -0.07 8.14 -2.39 -0.02 -0.09 16 31 H 0.13 -0.96 7.31 -2.39 -0.02 -0.98 16 32 H 0.14 -0.47 8.14 -2.39 -0.02 -0.49 16 33 H 0.13 1.94 7.46 -2.39 -0.02 1.93 16 34 H 0.07 1.41 7.48 -2.38 -0.02 1.39 16 35 H 0.20 0.62 7.35 -2.39 -0.02 0.60 16 36 H 0.32 13.42 8.90 -74.06 -0.66 12.76 16 37 H 0.32 11.78 8.90 -74.05 -0.66 11.12 16 38 H 0.13 2.69 7.94 -2.39 -0.02 2.67 16 39 H 0.06 1.99 7.95 -2.39 -0.02 1.97 16 40 H 0.17 -0.40 8.07 -2.39 -0.02 -0.42 16 41 H 0.14 2.29 4.76 -12.03 -0.06 2.23 16 42 H 0.08 4.17 6.33 -2.91 -0.02 4.16 16 43 H 0.14 4.14 8.06 -2.91 -0.02 4.11 16 44 H 0.16 3.12 8.06 -2.91 -0.02 3.10 16 45 H 0.16 3.06 8.06 -2.91 -0.02 3.04 16 46 H 0.14 3.99 7.66 -2.91 -0.02 3.97 16 Total: -1.00 -118.01 372.98 -4.15 -122.15 By element: Atomic # 1 Polarization: 66.11 SS G_CDS: -1.73 Total: 64.38 kcal Atomic # 6 Polarization: 34.27 SS G_CDS: 4.60 Total: 38.86 kcal Atomic # 7 Polarization: -33.38 SS G_CDS: -3.30 Total: -36.68 kcal Atomic # 8 Polarization: -185.00 SS G_CDS: -3.72 Total: -188.72 kcal Total: -118.01 -4.15 -122.15 kcal The number of atoms in the molecule is 46 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. REAL300009850720.mol2 47 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 97.888 kcal (2) G-P(sol) polarization free energy of solvation -118.006 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -20.118 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.147 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.153 kcal (6) G-S(sol) free energy of system = (1) + (5) -24.265 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.38 seconds