Wall clock time and date at job start Tue Jan 14 2020 10:59:24 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 1.53007 * 109.46960 * 2 1 4 4 C 1.53001 * 109.47285 * 240.00544 * 2 1 3 5 5 C 1.53006 * 109.47390 * 59.99449 * 4 2 1 6 6 C 1.50700 * 109.47316 * 180.02562 * 5 4 2 7 7 O 1.21921 * 119.99647 * 0.02562 * 6 5 4 8 8 O 1.21912 * 119.99914 * 180.02562 * 6 5 4 9 9 N 1.46499 * 109.47561 * 120.00137 * 2 1 3 10 10 C 1.34775 * 119.99934 * 300.00123 * 9 2 1 11 11 O 1.21582 * 119.99786 * 0.02562 * 10 9 2 12 12 N 1.34769 * 119.99995 * 179.97438 * 10 9 2 13 13 C 1.39186 * 120.00048 * 185.67844 * 12 10 9 14 14 C 1.35159 * 120.00780 * 25.09454 * 13 12 10 15 15 C 1.40131 * 122.28249 * 180.02562 * 14 13 12 16 16 C 1.34671 * 122.50348 * 359.97438 * 15 14 13 17 17 C 1.47643 * 120.35127 * 0.02562 * 16 15 14 18 18 C 1.48119 * 117.50484 * 359.72655 * 17 16 15 19 19 N 1.32245 * 116.67309 * 179.68236 * 18 17 16 20 Xx 1.67117 * 100.50324 * 0.45181 * 19 18 17 21 20 N 1.32734 * 125.96775 * 179.97438 * 17 16 15 22 21 H 1.08995 * 109.46956 * 299.99503 * 1 2 3 23 22 H 1.08996 * 109.47488 * 60.00078 * 1 2 3 24 23 H 1.09003 * 109.46372 * 179.97438 * 1 2 3 25 24 H 1.08996 * 109.47516 * 180.02562 * 3 2 1 26 25 H 1.09004 * 109.47111 * 300.00471 * 3 2 1 27 26 H 1.08996 * 109.46728 * 59.99681 * 3 2 1 28 27 H 1.08999 * 109.47603 * 179.97438 * 4 2 1 29 28 H 1.08996 * 109.46861 * 299.99732 * 4 2 1 30 29 H 1.08999 * 109.46641 * 300.00459 * 5 4 2 31 30 H 1.08997 * 109.46582 * 59.99857 * 5 4 2 32 31 H 0.96996 * 119.99533 * 120.00543 * 9 2 1 33 32 H 0.97002 * 120.00215 * 5.68438 * 12 10 9 34 33 H 1.08001 * 118.86453 * 359.97305 * 14 13 12 35 34 H 1.07998 * 118.74507 * 179.97438 * 15 14 13 36 35 H 1.07991 * 119.82657 * 179.97438 * 16 15 14 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 1.4426 0.0000 4 6 2.0400 -0.7211 -1.2493 5 6 1.5300 0.0001 -2.4986 6 6 2.0318 -0.7105 -3.7291 7 8 2.7321 -1.7023 -3.6172 8 8 1.7375 -0.2938 -4.8363 9 7 2.0184 -0.6906 1.1961 10 6 1.6929 -0.2302 2.4202 11 8 0.9934 0.7580 2.5318 12 7 2.1418 -0.8658 3.5206 13 6 1.7109 -0.4631 4.7813 14 6 0.5243 0.1690 4.9202 15 6 0.0447 0.5953 6.1659 16 6 0.7307 0.4050 7.3092 17 6 2.0414 -0.2741 7.2885 18 6 2.5534 -0.7331 5.9766 19 7 3.7317 -1.3335 5.9763 20 7 2.8094 -0.5188 8.3431 21 1 -0.3633 0.5137 0.8900 22 1 -0.3634 0.5138 -0.8899 23 1 -0.3632 -1.0277 -0.0005 24 1 3.1299 1.4427 -0.0005 25 1 1.6765 1.9564 -0.8900 26 1 1.6766 1.9563 0.8899 27 1 3.1300 -0.7208 -1.2496 28 1 1.6767 -1.7488 -1.2493 29 1 0.4400 0.0001 -2.4985 30 1 1.8932 1.0278 -2.4984 31 1 2.5762 -1.4792 1.1070 32 1 2.7652 -1.6039 3.4340 33 1 -0.0746 0.3526 4.0405 34 1 -0.9114 1.0955 6.2109 35 1 0.3202 0.7518 8.2459 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 REAL300013458581.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 10:59:24 Heat of formation + Delta-G solvation = 10.404450 kcal Electronic energy + Delta-G solvation = -22647.609952 eV Core-core repulsion = 18991.007469 eV Total energy + Delta-G solvation = -3656.602483 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 275.128 amu Computer time = 2.65 seconds Orbital eigenvalues (eV) -42.08120 -40.17077 -39.56788 -38.11043 -36.12435 -35.17302 -34.91634 -34.00098 -32.67198 -30.62506 -29.32475 -28.19276 -26.60749 -26.01003 -23.58753 -22.09007 -21.24055 -20.72218 -19.81299 -19.42147 -18.19170 -17.06171 -16.90713 -16.52546 -16.46900 -16.31430 -15.88229 -15.61286 -15.29950 -15.04537 -14.89513 -14.77187 -14.30883 -14.01761 -13.84694 -13.34456 -13.16238 -13.03324 -12.66457 -12.51312 -12.45631 -12.16647 -11.87067 -11.79265 -11.65386 -11.11913 -10.83120 -10.34639 -10.27281 -10.15677 -9.54888 -9.21060 -8.84365 -2.79814 -1.29015 0.54041 0.98111 1.27153 1.89250 2.48567 2.62521 2.97229 3.05873 3.36272 3.56907 3.68777 3.97463 4.09684 4.13529 4.22617 4.42873 4.49143 4.50461 4.58388 4.72433 4.77694 4.89693 4.90993 5.00653 5.04195 5.06756 5.13932 5.24691 5.29015 5.34957 5.40436 5.45496 5.48543 5.57809 5.74637 5.86705 6.76106 7.29535 8.03454 8.33322 Molecular weight = 275.13amu Principal moments of inertia in cm(-1) A = 0.041503 B = 0.003756 C = 0.003550 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 674.486268 B = 7452.866064 C = 7885.320058 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C 0.197 3.803 3 C -0.160 4.160 4 C -0.083 4.083 5 C -0.158 4.158 6 C 0.462 3.538 7 O -0.733 6.733 8 O -0.753 6.753 9 N -0.719 5.719 10 C 0.711 3.289 11 O -0.572 6.572 12 N -0.661 5.661 13 C 0.217 3.783 14 C -0.145 4.145 15 C 0.019 3.981 16 C -0.120 4.120 17 C 0.198 3.802 18 C 0.152 3.848 19 N -0.462 5.462 20 N -0.311 5.311 21 H 0.084 0.916 22 H 0.066 0.934 23 H 0.056 0.944 24 H 0.048 0.952 25 H 0.068 0.932 26 H 0.080 0.920 27 H 0.053 0.947 28 H 0.059 0.941 29 H 0.084 0.916 30 H 0.081 0.919 31 H 0.408 0.592 32 H 0.418 0.582 33 H 0.171 0.829 34 H 0.202 0.798 35 H 0.202 0.798 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.853 5.340 27.557 29.749 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 -0.216 4.216 2 C 0.111 3.889 3 C -0.218 4.218 4 C -0.122 4.122 5 C -0.198 4.198 6 C 0.302 3.698 7 O -0.651 6.651 8 O -0.672 6.672 9 N -0.373 5.373 10 C 0.412 3.588 11 O -0.449 6.449 12 N -0.306 5.306 13 C 0.112 3.888 14 C -0.172 4.172 15 C -0.005 4.005 16 C -0.146 4.146 17 C -0.029 4.029 18 C -0.082 4.082 19 N -0.219 5.219 20 N -0.069 5.069 21 H 0.103 0.897 22 H 0.085 0.915 23 H 0.075 0.925 24 H 0.067 0.933 25 H 0.087 0.913 26 H 0.099 0.901 27 H 0.072 0.928 28 H 0.077 0.923 29 H 0.103 0.897 30 H 0.099 0.901 31 H 0.244 0.756 32 H 0.255 0.745 33 H 0.188 0.812 34 H 0.219 0.781 35 H 0.218 0.782 Dipole moment (debyes) X Y Z Total from point charges -8.009 5.001 28.419 29.947 hybrid contribution 0.633 -0.709 -0.756 1.214 sum -7.376 4.292 27.664 28.950 Atomic orbital electron populations 1.22233 0.93216 1.02528 1.03655 1.20186 0.94925 0.92043 0.81722 1.22247 1.00724 0.95341 1.03516 1.21301 1.00302 0.98854 0.91696 1.22221 1.01988 1.00538 0.95053 1.19515 0.78893 0.82916 0.88469 1.90553 1.48726 1.34599 1.91220 1.90576 1.69280 1.74591 1.32794 1.45301 1.55572 1.33034 1.03396 1.15728 0.80554 0.82336 0.80138 1.90813 1.42266 1.26716 1.85150 1.42437 1.49373 1.36224 1.02554 1.17729 0.90344 1.00936 0.79801 1.21333 0.93873 1.00650 1.01345 1.21401 0.99943 0.90317 0.88808 1.22265 0.87189 1.02172 1.02957 1.27601 0.95987 0.86970 0.92345 1.24758 0.95877 0.99015 0.88550 1.87880 1.06211 0.99982 1.27862 1.87982 0.98264 1.25003 0.95673 0.89725 0.91498 0.92515 0.93274 0.91347 0.90133 0.92774 0.92261 0.89723 0.90083 0.75621 0.74496 0.81240 0.78106 0.78167 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -0.16 -4.14 8.05 71.98 0.58 -3.57 16 2 C 0.20 5.55 0.83 3.61 0.00 5.55 16 3 C -0.16 -4.49 8.05 71.98 0.58 -3.91 16 4 C -0.08 -3.14 3.67 30.60 0.11 -3.03 16 5 C -0.16 -7.33 5.07 29.85 0.15 -7.18 16 6 C 0.46 30.16 8.05 71.24 0.57 30.73 16 7 O -0.73 -51.67 16.88 19.05 0.32 -51.35 16 8 O -0.75 -55.28 18.00 19.08 0.34 -54.93 16 9 N -0.72 -16.45 5.11 -438.01 -2.24 -18.69 16 10 C 0.71 15.43 7.75 179.06 1.39 16.81 16 11 O -0.57 -13.71 9.70 -3.97 -0.04 -13.74 16 12 N -0.66 -12.13 5.36 -312.15 -1.67 -13.80 16 13 C 0.22 3.76 6.64 40.07 0.27 4.02 16 14 C -0.14 -1.71 8.58 22.02 0.19 -1.52 16 15 C 0.02 0.07 9.83 21.91 0.22 0.29 16 16 C -0.12 -0.73 10.27 23.94 0.25 -0.48 16 17 C 0.20 3.42 7.36 44.12 0.32 3.74 16 18 C 0.15 3.22 7.33 44.51 0.33 3.55 16 19 N -0.46 -12.89 18.95 -42.73 -0.81 -13.70 16 20 N -0.31 -7.09 19.05 -43.27 -0.82 -7.91 16 21 H 0.08 2.07 6.16 -2.39 -0.01 2.06 16 22 H 0.07 1.81 6.43 -2.39 -0.02 1.80 16 23 H 0.06 1.44 8.14 -2.39 -0.02 1.42 16 24 H 0.05 1.39 8.14 -2.39 -0.02 1.37 16 25 H 0.07 1.95 6.43 -2.38 -0.02 1.93 16 26 H 0.08 2.19 6.16 -2.39 -0.01 2.17 16 27 H 0.05 2.17 8.10 -2.39 -0.02 2.15 16 28 H 0.06 2.33 8.10 -2.39 -0.02 2.31 16 29 H 0.08 3.58 6.43 -2.39 -0.02 3.56 16 30 H 0.08 3.48 6.43 -2.39 -0.02 3.46 16 31 H 0.41 8.11 8.49 -92.71 -0.79 7.32 16 32 H 0.42 6.92 8.77 -92.71 -0.81 6.11 16 33 H 0.17 2.31 5.60 -2.91 -0.02 2.30 16 34 H 0.20 -0.97 8.06 -2.91 -0.02 -0.99 16 35 H 0.20 -0.19 8.06 -2.92 -0.02 -0.21 16 Total: -1.00 -90.55 294.04 -1.80 -92.35 By element: Atomic # 1 Polarization: 38.60 SS G_CDS: -1.83 Total: 36.77 kcal Atomic # 6 Polarization: 40.06 SS G_CDS: 4.95 Total: 45.01 kcal Atomic # 7 Polarization: -48.56 SS G_CDS: -5.55 Total: -54.10 kcal Atomic # 8 Polarization: -120.65 SS G_CDS: 0.63 Total: -120.02 kcal Total: -90.55 -1.80 -92.35 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. REAL300013458581.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 102.751 kcal (2) G-P(sol) polarization free energy of solvation -90.549 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.202 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.797 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.346 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.404 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.65 seconds