Wall clock time and date at job start Tue Jan 14 2020 11:07:44 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 C 2 2 C 1.52994 * 1 3 3 C 1.53001 * 109.46880 * 2 1 4 4 C 1.53006 * 109.47075 * 119.99656 * 2 1 3 5 5 C 1.53001 * 109.47390 * 300.00327 * 4 2 1 6 6 N 1.46499 * 109.47154 * 180.02562 * 5 4 2 7 7 C 1.34775 * 119.99934 * 179.97438 * 6 5 4 8 8 O 1.21582 * 119.99786 * 0.02562 * 7 6 5 9 9 N 1.34769 * 119.99995 * 179.97438 * 7 6 5 10 10 C 1.39186 * 120.00048 * 185.67844 * 9 7 6 11 11 C 1.35159 * 120.00780 * 25.09454 * 10 9 7 12 12 C 1.40131 * 122.28249 * 180.02562 * 11 10 9 13 13 C 1.34671 * 122.50348 * 359.97438 * 12 11 10 14 14 C 1.47643 * 120.35127 * 0.02562 * 13 12 11 15 15 C 1.48119 * 117.50484 * 359.72655 * 14 13 12 16 16 N 1.32245 * 116.67309 * 179.68236 * 15 14 13 17 Xx 1.67117 * 100.50324 * 0.45181 * 16 15 14 18 17 N 1.32734 * 125.96775 * 179.97438 * 14 13 12 19 18 C 1.50700 * 109.47302 * 239.99975 * 2 1 3 20 19 O 1.21921 * 119.99647 * 240.00285 * 19 2 1 21 20 O 1.21912 * 119.99914 * 59.99918 * 19 2 1 22 21 H 1.09004 * 109.47412 * 299.99645 * 1 2 3 23 22 H 1.08996 * 109.47207 * 60.00393 * 1 2 3 24 23 H 1.09009 * 109.47177 * 180.02562 * 1 2 3 25 24 H 1.09001 * 109.46744 * 179.97438 * 3 2 1 26 25 H 1.08995 * 109.47344 * 299.99550 * 3 2 1 27 26 H 1.08995 * 109.47325 * 60.00235 * 3 2 1 28 27 H 1.08999 * 109.46641 * 179.97438 * 4 2 1 29 28 H 1.08996 * 109.46887 * 60.00028 * 4 2 1 30 29 H 1.09001 * 109.47122 * 59.99536 * 5 4 2 31 30 H 1.09009 * 109.46743 * 299.99867 * 5 4 2 32 31 H 0.96996 * 119.99533 * 0.02562 * 6 5 4 33 32 H 0.97002 * 120.00215 * 5.68438 * 9 7 6 34 33 H 1.08001 * 118.86453 * 359.97305 * 11 10 9 35 34 H 1.07998 * 118.74507 * 179.97438 * 12 11 10 36 35 H 1.07991 * 119.82657 * 179.97438 * 13 12 11 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0400 -0.7212 1.2493 5 6 1.5299 0.0000 2.4986 6 7 2.0188 -0.6902 3.6947 7 6 1.6936 -0.2294 4.9188 8 8 0.9943 0.7589 5.0303 9 7 2.1429 -0.8646 6.0192 10 6 1.7126 -0.4615 7.2800 11 6 0.5260 0.1707 7.4191 12 6 0.0469 0.5974 8.6649 13 6 0.7332 0.4075 9.8079 14 6 2.0440 -0.2717 9.7870 15 6 2.5555 -0.7311 8.4751 16 7 3.7338 -1.3315 8.4745 17 7 2.8123 -0.5160 10.8414 18 6 2.0323 -0.7104 -1.2304 19 8 2.7332 -1.7017 -1.1185 20 8 1.7378 -0.2939 -2.3377 21 1 -0.3634 0.5138 0.8900 22 1 -0.3633 0.5137 -0.8900 23 1 -0.3634 -1.0277 0.0005 24 1 3.1299 1.4425 0.0005 25 1 1.6766 1.9563 -0.8900 26 1 1.6766 1.9563 0.8900 27 1 3.1299 -0.7216 1.2490 28 1 1.6766 -1.7488 1.2494 29 1 0.4399 0.0001 2.4985 30 1 1.8933 1.0278 2.4985 31 1 2.5770 -1.4784 3.6057 32 1 2.7663 -1.6027 5.9326 33 1 -0.0733 0.3540 6.5395 34 1 -0.9092 1.0976 8.7100 35 1 0.3231 0.7546 10.7446 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 REAL300013458598.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:07:44 Heat of formation + Delta-G solvation = 5.899797 kcal Electronic energy + Delta-G solvation = -22258.526428 eV Core-core repulsion = 18601.728608 eV Total energy + Delta-G solvation = -3656.797820 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 275.128 amu Computer time = 3.28 seconds Orbital eigenvalues (eV) -41.92504 -40.36669 -39.60124 -37.43779 -36.22471 -35.37672 -34.95545 -34.82864 -32.89460 -30.21326 -28.97036 -28.16628 -26.58177 -25.41912 -23.43204 -22.18909 -22.05434 -21.27572 -19.63857 -18.73533 -18.27428 -17.27955 -16.96723 -16.56339 -16.48964 -15.99308 -15.86585 -15.72119 -15.34091 -15.15729 -14.83934 -14.74284 -14.37705 -14.02180 -13.69820 -13.33648 -13.29032 -13.01000 -12.76120 -12.58207 -12.46317 -12.26863 -11.80705 -11.70524 -11.61529 -11.33334 -11.03592 -10.28283 -10.20591 -10.12686 -9.32917 -9.21511 -8.85728 -2.80440 -1.30013 0.52442 0.97741 1.26261 1.85388 2.47376 2.62639 2.99137 3.13170 3.35402 3.56256 3.77614 4.04554 4.08055 4.12251 4.22248 4.30344 4.46827 4.55363 4.57515 4.73587 4.79083 4.83603 4.85671 4.99653 5.04651 5.04946 5.09484 5.22957 5.24767 5.30442 5.36977 5.48982 5.52178 5.54862 5.70006 5.85505 6.70038 7.23302 8.10730 8.42752 Molecular weight = 275.13amu Principal moments of inertia in cm(-1) A = 0.041306 B = 0.003418 C = 0.003247 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 677.699361 B = 8188.867879 C = 8621.799037 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.125 4.125 3 C -0.120 4.120 4 C -0.086 4.086 5 C 0.146 3.854 6 N -0.724 5.724 7 C 0.708 3.292 8 O -0.583 6.583 9 N -0.660 5.660 10 C 0.216 3.784 11 C -0.146 4.146 12 C 0.019 3.981 13 C -0.119 4.119 14 C 0.199 3.801 15 C 0.152 3.848 16 N -0.462 5.462 17 N -0.307 5.307 18 C 0.476 3.524 19 O -0.738 6.738 20 O -0.741 6.741 21 H 0.093 0.907 22 H 0.041 0.959 23 H 0.041 0.959 24 H 0.037 0.963 25 H 0.042 0.958 26 H 0.091 0.909 27 H 0.052 0.948 28 H 0.057 0.943 29 H 0.083 0.917 30 H 0.075 0.925 31 H 0.410 0.590 32 H 0.420 0.580 33 H 0.168 0.832 34 H 0.203 0.797 35 H 0.203 0.797 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.790 5.366 26.584 28.833 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 C -0.176 4.176 2 C -0.128 4.128 3 C -0.177 4.177 4 C -0.124 4.124 5 C 0.023 3.977 6 N -0.378 5.378 7 C 0.409 3.591 8 O -0.462 6.462 9 N -0.305 5.305 10 C 0.111 3.889 11 C -0.173 4.173 12 C -0.005 4.005 13 C -0.145 4.145 14 C -0.029 4.029 15 C -0.082 4.082 16 N -0.220 5.220 17 N -0.065 5.065 18 C 0.316 3.684 19 O -0.657 6.657 20 O -0.660 6.660 21 H 0.111 0.889 22 H 0.060 0.940 23 H 0.060 0.940 24 H 0.056 0.944 25 H 0.061 0.939 26 H 0.110 0.890 27 H 0.071 0.929 28 H 0.076 0.924 29 H 0.101 0.899 30 H 0.093 0.907 31 H 0.246 0.754 32 H 0.257 0.743 33 H 0.185 0.815 34 H 0.220 0.780 35 H 0.220 0.780 Dipole moment (debyes) X Y Z Total from point charges -7.951 5.034 27.427 28.996 hybrid contribution 0.671 -0.806 -0.923 1.397 sum -7.280 4.227 26.503 27.808 Atomic orbital electron populations 1.21638 0.92547 1.01157 1.02266 1.21356 0.98096 0.97501 0.95856 1.21643 0.99835 0.94001 1.02224 1.21291 1.00294 0.98896 0.91889 1.21417 0.99782 0.95824 0.80676 1.45138 1.55642 1.33348 1.03704 1.15737 0.80682 0.82343 0.80382 1.90875 1.42701 1.27133 1.85448 1.42359 1.49369 1.36234 1.02499 1.17734 0.90401 1.00930 0.79869 1.21320 0.93921 1.00697 1.01358 1.21400 0.99984 0.90325 0.88746 1.22275 0.87091 1.02132 1.02956 1.27612 0.95961 0.86896 0.92392 1.24681 0.95877 0.99174 0.88475 1.87881 1.06079 0.99705 1.28314 1.87983 0.98101 1.24957 0.95506 1.19239 0.78521 0.82461 0.88160 1.90551 1.49105 1.34925 1.91126 1.90556 1.68892 1.74319 1.32246 0.88882 0.93973 0.94030 0.94367 0.93901 0.89028 0.92898 0.92428 0.89912 0.90700 0.75380 0.74301 0.81496 0.78043 0.78048 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 93. 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 C -0.12 -4.61 8.03 71.98 0.58 -4.03 16 2 C -0.13 -5.69 0.72 -52.93 -0.04 -5.73 16 3 C -0.12 -4.75 8.03 71.98 0.58 -4.17 16 4 C -0.09 -3.19 3.67 30.60 0.11 -3.08 16 5 C 0.15 3.99 4.97 86.38 0.43 4.42 16 6 N -0.72 -16.27 5.56 -478.54 -2.66 -18.93 16 7 C 0.71 15.80 8.33 179.06 1.49 17.30 16 8 O -0.58 -15.16 13.49 -3.97 -0.05 -15.21 16 9 N -0.66 -12.29 5.36 -312.15 -1.67 -13.96 16 10 C 0.22 3.81 6.64 40.07 0.27 4.08 16 11 C -0.15 -1.80 8.58 22.02 0.19 -1.61 16 12 C 0.02 0.08 9.83 21.91 0.22 0.29 16 13 C -0.12 -0.72 10.27 23.94 0.25 -0.47 16 14 C 0.20 3.41 7.36 44.12 0.32 3.73 16 15 C 0.15 3.23 7.33 44.51 0.33 3.55 16 16 N -0.46 -12.87 18.95 -42.73 -0.81 -13.68 16 17 N -0.31 -6.93 19.05 -43.27 -0.82 -7.76 16 18 C 0.48 30.63 6.72 71.24 0.48 31.10 16 19 O -0.74 -52.05 16.88 19.05 0.32 -51.73 16 20 O -0.74 -53.26 17.66 19.08 0.34 -52.92 16 21 H 0.09 2.71 6.43 -2.38 -0.02 2.69 16 22 H 0.04 1.75 8.09 -2.39 -0.02 1.73 16 23 H 0.04 1.62 8.14 -2.38 -0.02 1.60 16 24 H 0.04 1.53 8.14 -2.39 -0.02 1.51 16 25 H 0.04 1.81 8.09 -2.39 -0.02 1.79 16 26 H 0.09 2.76 6.43 -2.39 -0.02 2.75 16 27 H 0.05 2.11 8.10 -2.39 -0.02 2.09 16 28 H 0.06 2.25 8.10 -2.39 -0.02 2.23 16 29 H 0.08 2.14 6.43 -2.39 -0.02 2.12 16 30 H 0.07 2.04 6.43 -2.38 -0.02 2.02 16 31 H 0.41 7.88 8.49 -92.71 -0.79 7.09 16 32 H 0.42 6.90 8.77 -92.71 -0.81 6.08 16 33 H 0.17 2.45 5.60 -2.91 -0.02 2.43 16 34 H 0.20 -0.94 8.06 -2.91 -0.02 -0.97 16 35 H 0.20 -0.23 8.06 -2.92 -0.02 -0.25 16 Total: -1.00 -91.90 300.79 -2.01 -93.91 By element: Atomic # 1 Polarization: 36.74 SS G_CDS: -1.84 Total: 34.90 kcal Atomic # 6 Polarization: 40.19 SS G_CDS: 5.20 Total: 45.38 kcal Atomic # 7 Polarization: -48.36 SS G_CDS: -5.97 Total: -54.33 kcal Atomic # 8 Polarization: -120.47 SS G_CDS: 0.61 Total: -119.87 kcal Total: -91.90 -2.01 -93.91 kcal The number of atoms in the molecule is 35 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. REAL300013458598.mol2 36 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 99.810 kcal (2) G-P(sol) polarization free energy of solvation -91.903 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 7.907 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.007 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.910 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.900 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.29 seconds