Wall clock time and date at job start Tue Jan 14 2020 11:09:05 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 1.52999 * 1 3 3 C 1.53001 * 109.47027 * 2 1 4 4 N 1.46499 * 109.47154 * 65.00042 * 3 2 1 5 5 C 1.34775 * 119.99934 * 179.97438 * 4 3 2 6 6 O 1.21582 * 119.99786 * 0.02562 * 5 4 3 7 7 N 1.34769 * 119.99995 * 179.97438 * 5 4 3 8 8 C 1.39186 * 120.00048 * 185.67844 * 7 5 4 9 9 C 1.35159 * 120.00780 * 25.09454 * 8 7 5 10 10 C 1.40131 * 122.28249 * 180.02562 * 9 8 7 11 11 C 1.34671 * 122.50348 * 359.97438 * 10 9 8 12 12 C 1.47643 * 120.35127 * 0.02562 * 11 10 9 13 13 C 1.48119 * 117.50484 * 359.72655 * 12 11 10 14 14 N 1.32245 * 116.67309 * 179.68236 * 13 12 11 15 Xx 1.67117 * 100.50324 * 0.45181 * 14 13 12 16 15 N 1.32734 * 125.96775 * 179.97438 * 12 11 10 17 16 C 1.50708 * 109.47070 * 239.99759 * 2 1 3 18 17 O 1.21914 * 119.99869 * 259.99986 * 17 2 1 19 18 O 1.21917 * 119.99644 * 80.00444 * 17 2 1 20 19 H 1.09007 * 109.47098 * 60.00099 * 1 2 3 21 20 H 1.09005 * 109.47176 * 179.97438 * 1 2 3 22 21 H 1.08996 * 109.47480 * 300.00280 * 1 2 3 23 22 H 1.08999 * 109.46771 * 119.99927 * 2 1 3 24 23 H 1.09001 * 109.47122 * 304.99473 * 3 2 1 25 24 H 1.09009 * 109.46743 * 184.99804 * 3 2 1 26 25 H 0.96996 * 119.99533 * 0.02562 * 4 3 2 27 26 H 0.97002 * 120.00215 * 5.68438 * 7 5 4 28 27 H 1.08001 * 118.86453 * 359.97305 * 9 8 7 29 28 H 1.07998 * 118.74507 * 179.97438 * 10 9 8 30 29 H 1.07991 * 119.82657 * 179.97438 * 11 10 9 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 1.6524 2.0975 1.2518 5 6 1.9964 3.3813 1.4752 6 8 2.6280 3.9960 0.6376 7 7 1.6394 3.9840 2.6265 8 6 1.8902 5.3409 2.8086 9 6 2.0025 6.1573 1.7372 10 6 2.2548 7.5297 1.8652 11 6 2.4022 8.1299 3.0618 12 6 2.3011 7.3445 4.3079 13 6 2.0290 5.8940 4.1820 14 7 1.9482 5.2052 5.3081 15 7 2.4275 7.8191 5.5410 16 6 2.0323 -0.7105 -1.2305 17 8 2.4084 -1.8678 -1.1553 18 8 2.0627 -0.1279 -2.3010 19 1 -0.3634 0.5138 -0.8900 20 1 -0.3634 -1.0277 -0.0005 21 1 -0.3634 0.5138 0.8899 22 1 1.8933 -0.5138 0.8900 23 1 1.6054 1.9815 -0.8419 24 1 3.1264 1.4438 -0.0895 25 1 1.1489 1.6069 1.9201 26 1 1.2078 3.4721 3.3284 27 1 1.8949 5.7372 0.7481 28 1 2.3341 8.1289 0.9702 29 1 2.5960 9.1912 3.1101 RHF calculation, no. of doubly occupied orbitals= 47 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 REAL300013458601.mol2 30 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 11:09:05 Heat of formation + Delta-G solvation = 10.230483 kcal Electronic energy + Delta-G solvation = -18723.590084 eV Core-core repulsion = 15378.055295 eV Total energy + Delta-G solvation = -3345.534789 eV No. of doubly occupied orbitals = 47 Molecular weight (most abundant/longest-lived isotopes) = 247.097 amu Computer time = 2.40 seconds Orbital eigenvalues (eV) -41.97068 -40.10735 -39.52745 -36.96473 -36.17770 -35.13787 -34.91659 -33.54080 -32.55703 -29.59791 -27.55774 -26.46490 -24.34763 -22.86357 -22.10869 -21.48127 -20.08567 -19.23796 -18.30057 -17.34088 -16.75225 -16.62908 -16.54811 -16.04863 -15.86742 -15.62517 -15.09191 -15.00032 -14.74436 -14.60925 -14.03114 -13.72893 -13.34758 -13.20394 -12.99584 -12.59427 -12.23285 -11.93568 -11.79878 -11.43219 -11.07527 -10.41336 -10.29878 -10.25779 -9.54833 -9.21531 -8.87253 -2.81587 -1.31394 0.50553 0.96986 1.20184 1.81989 2.45742 2.60592 2.92005 3.05822 3.34370 3.54910 3.85702 4.02123 4.08601 4.19400 4.20790 4.54008 4.54702 4.71978 4.77783 4.80071 4.91098 5.01646 5.05230 5.21017 5.27128 5.30546 5.34929 5.46973 5.68922 5.83948 6.70259 7.21402 7.99194 8.29694 Molecular weight = 247.10amu Principal moments of inertia in cm(-1) A = 0.047936 B = 0.004745 C = 0.004476 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 583.973877 B = 5899.965552 C = 6253.619546 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.120 4.120 2 C -0.155 4.155 3 C 0.179 3.821 4 N -0.714 5.714 5 C 0.706 3.294 6 O -0.588 6.588 7 N -0.655 5.655 8 C 0.217 3.783 9 C -0.150 4.150 10 C 0.019 3.981 11 C -0.117 4.117 12 C 0.200 3.800 13 C 0.152 3.848 14 N -0.459 5.459 15 N -0.301 5.301 16 C 0.478 3.522 17 O -0.743 6.743 18 O -0.728 6.728 19 H 0.047 0.953 20 H 0.048 0.952 21 H 0.094 0.906 22 H 0.083 0.917 23 H 0.064 0.936 24 H 0.042 0.958 25 H 0.414 0.586 26 H 0.422 0.578 27 H 0.162 0.838 28 H 0.201 0.799 29 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.834 22.141 10.577 25.009 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 -0.177 4.177 2 C -0.176 4.176 3 C 0.055 3.945 4 N -0.370 5.370 5 C 0.406 3.594 6 O -0.467 6.467 7 N -0.300 5.300 8 C 0.112 3.888 9 C -0.177 4.177 10 C -0.005 4.005 11 C -0.143 4.143 12 C -0.027 4.027 13 C -0.081 4.081 14 N -0.218 5.218 15 N -0.059 5.059 16 C 0.317 3.683 17 O -0.662 6.662 18 O -0.646 6.646 19 H 0.066 0.934 20 H 0.067 0.933 21 H 0.113 0.887 22 H 0.102 0.898 23 H 0.082 0.918 24 H 0.061 0.939 25 H 0.251 0.749 26 H 0.260 0.740 27 H 0.179 0.821 28 H 0.218 0.782 29 H 0.221 0.779 Dipole moment (debyes) X Y Z Total from point charges -4.109 22.082 12.223 25.571 hybrid contribution -0.237 -0.981 0.132 1.017 sum -4.346 21.101 12.354 24.835 Atomic orbital electron populations 1.21530 0.91641 1.01822 1.02732 1.22161 0.99636 0.95431 1.00396 1.20675 0.98368 0.90989 0.84503 1.45013 1.59591 1.10691 1.21677 1.15796 0.79637 0.82013 0.81921 1.90894 1.44906 1.64624 1.46236 1.42270 1.61094 1.08174 1.18443 1.17737 1.00490 0.83009 0.87590 1.21296 1.02832 0.94270 0.99341 1.21371 0.87099 0.92736 0.99276 1.22267 1.10204 0.99226 0.82597 1.27575 0.85761 0.92997 0.96385 1.24526 1.01589 0.88442 0.93588 1.87862 0.98409 1.16703 1.18818 1.87975 1.25334 0.82400 1.10211 1.19038 0.76688 0.84849 0.87742 1.90596 1.60396 1.24842 1.90369 1.90595 1.66492 1.72866 1.34611 0.93421 0.93325 0.88697 0.89826 0.91801 0.93942 0.74870 0.74014 0.82124 0.78246 0.77861 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 -4.33 9.05 71.98 0.65 -3.68 15 2 C -0.16 -6.96 2.81 -11.54 -0.03 -7.00 15 3 C 0.18 7.14 4.71 86.38 0.41 7.55 15 4 N -0.71 -20.04 5.29 -478.54 -2.53 -22.58 15 5 C 0.71 19.62 8.33 179.06 1.49 21.11 15 6 O -0.59 -19.88 13.49 -3.97 -0.05 -19.93 15 7 N -0.65 -14.05 5.36 -312.15 -1.67 -15.73 15 8 C 0.22 4.42 6.64 40.07 0.27 4.69 15 9 C -0.15 -2.41 8.58 22.02 0.19 -2.22 15 10 C 0.02 0.13 9.83 21.91 0.22 0.35 15 11 C -0.12 -0.93 10.27 23.94 0.25 -0.68 15 12 C 0.20 3.69 7.36 44.12 0.32 4.01 15 13 C 0.15 3.46 7.33 44.51 0.33 3.78 15 14 N -0.46 -13.15 18.95 -42.73 -0.81 -13.96 15 15 N -0.30 -7.00 19.05 -43.27 -0.82 -7.83 15 16 C 0.48 30.61 6.99 71.24 0.50 31.11 15 17 O -0.74 -53.49 18.00 19.07 0.34 -53.15 15 18 O -0.73 -51.06 17.38 19.06 0.33 -50.73 15 19 H 0.05 1.81 8.14 -2.38 -0.02 1.79 15 20 H 0.05 1.80 8.14 -2.38 -0.02 1.78 15 21 H 0.09 2.39 7.18 -2.39 -0.02 2.37 15 22 H 0.08 3.50 8.14 -2.39 -0.02 3.48 15 23 H 0.06 2.77 8.03 -2.39 -0.02 2.75 15 24 H 0.04 1.88 8.14 -2.38 -0.02 1.86 15 25 H 0.41 8.75 7.68 -92.71 -0.71 8.04 15 26 H 0.42 7.49 8.77 -92.71 -0.81 6.68 15 27 H 0.16 3.20 5.60 -2.91 -0.02 3.18 15 28 H 0.20 -0.28 8.06 -2.91 -0.02 -0.30 15 29 H 0.20 0.08 8.06 -2.92 -0.02 0.06 15 Total: -1.00 -90.85 265.37 -2.34 -93.18 By element: Atomic # 1 Polarization: 33.40 SS G_CDS: -1.70 Total: 31.70 kcal Atomic # 6 Polarization: 54.43 SS G_CDS: 4.58 Total: 59.02 kcal Atomic # 7 Polarization: -54.25 SS G_CDS: -5.84 Total: -60.09 kcal Atomic # 8 Polarization: -124.43 SS G_CDS: 0.62 Total: -123.81 kcal Total: -90.85 -2.34 -93.18 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300013458601.mol2 30 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 103.414 kcal (2) G-P(sol) polarization free energy of solvation -90.848 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.567 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.336 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.184 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.230 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.41 seconds