Wall clock time and date at job start Thu Jan 16 2020 22:47:12 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 1.21928 * 1 3 3 O 1.21919 * 120.00262 * 2 1 4 4 C 1.50702 * 119.99651 * 180.02562 * 2 1 3 5 5 N 1.46907 * 109.46843 * 209.99668 * 4 2 1 6 6 H 1.00899 * 109.46441 * 185.00382 * 5 4 2 7 7 H 1.00898 * 109.46590 * 304.99899 * 5 4 2 8 8 C 1.46896 * 109.46928 * 65.00356 * 5 4 2 9 9 C 1.50700 * 109.47039 * 180.02562 * 8 5 4 10 10 C 1.38379 * 119.87250 * 269.72455 * 9 8 5 11 11 C 1.37973 * 120.11498 * 179.76170 * 10 9 8 12 12 C 1.39392 * 119.88150 * 0.53338 * 11 10 9 13 Xx 1.57003 * 120.12056 * 179.69796 * 12 11 10 14 13 O 1.42000 * 119.99428 * 180.02562 * 13 12 11 15 14 O 1.41997 * 120.00440 * 0.02562 * 13 12 11 16 15 C 1.39391 * 119.75558 * 359.72210 * 12 11 10 17 16 C 1.37969 * 119.87518 * 359.97438 * 16 12 11 18 17 C 1.50703 * 109.47158 * 89.99803 * 4 2 1 19 18 C 1.38240 * 120.11407 * 79.99677 * 18 4 2 20 19 C 1.37981 * 120.35143 * 180.20019 * 19 18 4 21 20 C 1.39249 * 120.23743 * 0.03694 * 20 19 18 22 21 O 1.36135 * 129.88090 * 179.57221 * 21 20 19 23 22 C 1.43755 * 109.28837 * 161.43188 * 22 21 20 24 23 C 1.54713 * 102.80281 * 27.55895 * 23 22 21 25 24 C 1.39014 * 118.85925 * 359.59595 * 21 20 19 26 25 C 1.37620 * 120.77869 * 0.56658 * 25 21 20 27 26 H 1.09000 * 109.47493 * 329.99515 * 4 2 1 28 27 H 1.09001 * 109.46855 * 299.99483 * 8 5 4 29 28 H 1.08994 * 109.47364 * 59.99813 * 8 5 4 30 29 H 1.07990 * 119.93909 * 0.02562 * 10 9 8 31 30 H 1.08003 * 120.06046 * 180.22852 * 11 10 9 32 31 H 0.96704 * 113.99466 * 179.97438 * 14 13 12 33 32 H 0.96690 * 114.00183 * 179.97438 * 15 13 12 34 33 H 1.07999 * 120.05856 * 180.02562 * 16 12 11 35 34 H 1.08001 * 119.93577 * 180.02562 * 17 16 12 36 35 H 1.08002 * 119.82842 * 0.17824 * 19 18 4 37 36 H 1.08000 * 119.88001 * 180.02562 * 20 19 18 38 37 H 1.09000 * 110.74936 * 269.23241 * 23 22 21 39 38 H 1.09001 * 110.90486 * 145.95491 * 23 22 21 40 39 H 1.09002 * 110.94408 * 92.78649 * 24 23 22 41 40 H 1.08997 * 110.94316 * 216.44516 * 24 23 22 42 41 H 1.08003 * 119.98680 * 179.61414 * 26 25 21 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 7 3.2564 -1.1298 0.6920 6 1 3.7959 -1.9794 0.6203 7 1 3.7668 -0.3704 0.2668 8 6 3.0111 -0.8233 2.1075 9 6 4.3279 -0.6428 2.8178 10 6 4.9491 -1.7310 3.4051 11 6 6.1571 -1.5723 4.0525 12 6 6.7464 -0.3111 4.1239 13 8 8.7151 1.1633 4.9369 14 8 8.7599 -1.2386 5.4641 15 6 6.1136 0.7825 3.5351 16 6 4.9088 0.6112 2.8848 17 6 2.2238 -1.7396 -1.4216 18 6 3.2614 -1.1812 -2.1446 19 6 3.4931 -1.5723 -3.4473 20 6 2.6824 -2.5334 -4.0457 21 8 2.7270 -3.0528 -5.3033 22 6 1.9982 -4.2916 -5.3316 23 6 0.9575 -4.1029 -4.2024 24 6 1.6472 -3.0930 -3.3056 25 6 1.4163 -2.6987 -2.0075 26 1 1.3837 -2.0650 0.5130 27 1 2.4283 0.0945 2.1848 28 1 2.4597 -1.6437 2.5667 29 1 4.4895 -2.7068 3.3529 30 1 6.6430 -2.4229 4.5073 31 1 9.5566 1.1799 5.4130 32 1 9.5980 -1.0247 5.8962 33 1 6.5659 1.7618 3.5871 34 1 4.4179 1.4578 2.4279 35 1 3.8938 -0.4345 -1.6874 36 1 4.3061 -1.1313 -4.0049 37 1 2.6568 -5.1322 -5.1131 38 1 1.5038 -4.4301 -6.2931 39 1 0.0240 -3.7009 -4.5961 40 1 0.7834 -5.0394 -3.6726 41 1 0.6045 -3.1374 -1.4464 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018009596.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:47:12 Heat of formation + Delta-G solvation = 61.284986 kcal Electronic energy + Delta-G solvation = -27520.247348 eV Core-core repulsion = 23296.538419 eV Total energy + Delta-G solvation = -4223.708929 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.141 amu Computer time = 1.88 seconds Orbital eigenvalues (eV) -42.71198 -41.92267 -40.79012 -38.78754 -38.27827 -35.18178 -33.91015 -33.62965 -33.18734 -32.95492 -32.60198 -31.75969 -30.27441 -28.03626 -26.89240 -24.57268 -24.43533 -23.28077 -22.85710 -22.57762 -21.02313 -19.55069 -18.89673 -18.45699 -18.04206 -17.25985 -17.18079 -16.97174 -16.83268 -16.35483 -16.21810 -15.95071 -15.71523 -15.32135 -15.30686 -15.20397 -15.08937 -14.99922 -14.56940 -14.26789 -13.99917 -13.97451 -13.62217 -13.58269 -13.50082 -12.92952 -12.68215 -12.65132 -11.94324 -11.86607 -11.39441 -11.28653 -10.93409 -10.79664 -10.57514 -10.40580 -10.28422 -10.18748 -9.94928 -9.10756 -6.66399 -2.92104 -0.97012 -0.43685 -0.00356 0.21336 1.02533 1.83779 2.23399 2.33346 2.56209 2.70291 2.72244 2.99415 3.06777 3.18307 3.26880 3.34007 3.47881 3.50631 3.62122 3.81550 3.85060 3.85781 4.02845 4.11718 4.19450 4.21548 4.29182 4.32966 4.42044 4.48769 4.52423 4.54357 4.62070 4.64855 4.80064 4.82372 4.83645 4.98318 4.99781 5.06012 5.22580 5.30555 5.47894 6.07143 6.30243 6.48457 7.86898 8.00922 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.708 6.708 2 C 0.482 3.518 3 O -0.697 6.697 4 C 0.048 3.952 5 N -0.473 5.473 6 H 0.448 0.552 7 H 0.433 0.567 8 C 0.051 3.949 9 C -0.104 4.104 10 C -0.005 4.005 11 C -0.108 4.108 12 C 0.334 3.666 13 O -0.751 6.751 14 O -0.739 6.739 15 C -0.116 4.116 16 C -0.025 4.025 17 C -0.140 4.140 18 C -0.074 4.074 19 C -0.149 4.149 20 C 0.095 3.905 21 O -0.329 6.329 22 C 0.044 3.956 23 C -0.111 4.111 24 C -0.183 4.183 25 C -0.045 4.045 26 H 0.178 0.822 27 H 0.128 0.872 28 H 0.192 0.808 29 H 0.238 0.762 30 H 0.182 0.818 31 H 0.333 0.667 32 H 0.335 0.665 33 H 0.168 0.832 34 H 0.197 0.803 35 H 0.160 0.840 36 H 0.140 0.860 37 H 0.095 0.905 38 H 0.120 0.880 39 H 0.090 0.910 40 H 0.118 0.882 41 H 0.149 0.851 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.204 -13.230 -0.238 13.233 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 -0.622 6.622 2 C 0.317 3.683 3 O -0.614 6.614 4 C -0.058 4.058 5 N 0.030 4.970 6 H 0.285 0.715 7 H 0.268 0.732 8 C -0.071 4.071 9 C -0.105 4.105 10 C -0.022 4.022 11 C -0.125 4.125 12 C 0.328 3.672 13 O -0.583 6.583 14 O -0.570 6.570 15 C -0.133 4.133 16 C -0.043 4.043 17 C -0.141 4.141 18 C -0.092 4.092 19 C -0.167 4.167 20 C 0.049 3.951 21 O -0.244 6.244 22 C -0.030 4.030 23 C -0.148 4.148 24 C -0.184 4.184 25 C -0.063 4.063 26 H 0.195 0.805 27 H 0.146 0.854 28 H 0.209 0.791 29 H 0.254 0.746 30 H 0.199 0.801 31 H 0.168 0.832 32 H 0.170 0.830 33 H 0.185 0.815 34 H 0.214 0.786 35 H 0.178 0.822 36 H 0.158 0.842 37 H 0.113 0.887 38 H 0.138 0.862 39 H 0.108 0.892 40 H 0.136 0.864 41 H 0.167 0.833 Dipole moment (debyes) X Y Z Total from point charges -1.570 -12.953 -1.052 13.090 hybrid contribution 2.771 0.741 0.837 2.988 sum 1.201 -12.211 -0.215 12.272 Atomic orbital electron populations 1.90883 1.19809 1.89831 1.61673 1.18572 0.86345 0.86834 0.76588 1.90810 1.73227 1.34744 1.62583 1.22966 0.84797 1.05757 0.92293 1.43860 1.16377 1.22052 1.14695 0.71538 0.73214 1.22537 0.95145 1.11978 0.77409 1.20144 0.96108 0.93318 1.00935 1.21899 0.86957 1.02561 0.90798 1.22145 0.94600 0.95402 1.00365 1.29101 0.50543 0.95990 0.91575 1.93391 1.41523 1.43816 1.79523 1.93361 1.41844 1.40986 1.80853 1.21908 0.94023 1.00747 0.96650 1.21693 0.88126 1.00427 0.94053 1.19147 0.99631 1.00086 0.95243 1.20911 0.97679 0.97447 0.93206 1.20491 1.01065 0.99495 0.95660 1.20099 0.94830 0.95666 0.84505 1.86827 1.73181 1.38149 1.26229 1.24140 0.92870 0.84445 1.01528 1.21911 0.98812 0.99407 0.94697 1.21057 0.98155 1.03040 0.96151 1.20310 0.97964 0.94895 0.93141 0.80495 0.85389 0.79053 0.74591 0.80082 0.83179 0.82965 0.81486 0.78581 0.82210 0.84237 0.88708 0.86158 0.89211 0.86371 0.83329 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 -0.71 -16.64 18.00 19.03 0.34 -16.30 16 2 C 0.48 4.05 6.08 71.24 0.43 4.48 16 3 O -0.70 -9.44 16.47 19.06 0.31 -9.12 16 4 C 0.05 -0.67 2.52 43.42 0.11 -0.56 16 5 N -0.47 13.83 1.28 -503.37 -0.64 13.19 16 6 H 0.45 -18.10 8.59 -89.69 -0.77 -18.87 16 7 H 0.43 -12.13 6.48 -89.70 -0.58 -12.71 16 8 C 0.05 -1.54 5.21 85.56 0.45 -1.10 16 9 C -0.10 3.04 5.36 -19.80 -0.11 2.93 16 10 C -0.01 0.15 9.68 22.24 0.22 0.37 16 11 C -0.11 1.85 9.75 22.48 0.22 2.07 16 12 C 0.33 -2.01 9.80 22.83 0.22 -1.78 16 13 O -0.75 -14.03 17.25 -127.47 -2.20 -16.23 16 14 O -0.74 -12.22 17.25 -127.47 -2.20 -14.42 16 15 C -0.12 1.40 9.75 22.48 0.22 1.62 16 16 C -0.03 0.56 9.68 22.24 0.22 0.78 16 17 C -0.14 1.26 4.84 -19.83 -0.10 1.16 16 18 C -0.07 0.65 9.29 22.21 0.21 0.85 16 19 C -0.15 0.44 10.06 22.45 0.23 0.67 16 20 C 0.09 0.07 7.04 22.70 0.16 0.23 16 21 O -0.33 -0.91 11.10 -95.09 -1.06 -1.96 16 22 C 0.04 -0.23 8.01 72.57 0.58 0.35 16 23 C -0.11 0.65 7.11 30.73 0.22 0.87 16 24 C -0.18 0.43 6.27 -19.52 -0.12 0.31 16 25 C -0.04 0.25 9.66 22.16 0.21 0.47 16 26 H 0.18 -3.59 7.96 -2.39 -0.02 -3.60 16 27 H 0.13 -2.75 6.67 -2.39 -0.02 -2.76 16 28 H 0.19 -7.35 8.05 -2.39 -0.02 -7.37 16 29 H 0.24 -9.68 8.06 -2.92 -0.02 -9.70 16 30 H 0.18 -2.70 7.77 -2.91 -0.02 -2.73 16 31 H 0.33 5.27 8.90 -74.05 -0.66 4.61 16 32 H 0.34 4.76 8.90 -74.06 -0.66 4.10 16 33 H 0.17 -1.27 7.77 -2.91 -0.02 -1.29 16 34 H 0.20 -4.69 8.06 -2.91 -0.02 -4.71 16 35 H 0.16 -2.50 6.74 -2.91 -0.02 -2.52 16 36 H 0.14 -0.64 8.06 -2.91 -0.02 -0.67 16 37 H 0.09 -0.81 8.14 -2.39 -0.02 -0.83 16 38 H 0.12 -0.95 8.14 -2.39 -0.02 -0.97 16 39 H 0.09 -0.42 8.14 -2.39 -0.02 -0.44 16 40 H 0.12 -1.27 8.14 -2.39 -0.02 -1.29 16 41 H 0.15 -1.32 8.04 -2.91 -0.02 -1.34 16 Total: 0.00 -89.20 354.09 -5.04 -94.23 By element: Atomic # 1 Polarization: -60.14 SS G_CDS: -2.96 Total: -63.10 kcal Atomic # 6 Polarization: 10.35 SS G_CDS: 3.36 Total: 13.71 kcal Atomic # 7 Polarization: 13.83 SS G_CDS: -0.64 Total: 13.19 kcal Atomic # 8 Polarization: -53.23 SS G_CDS: -4.80 Total: -58.03 kcal Total: -89.20 -5.04 -94.23 kcal The number of atoms in the molecule is 41 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. REAL300018009596.mol2 42 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 155.519 kcal (2) G-P(sol) polarization free energy of solvation -89.196 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 66.323 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.038 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.234 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.285 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.88 seconds