Wall clock time and date at job start Mon Jan 13 2020 20:24:01 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 1.21286 * 1 3 3 C 1.50702 * 120.00268 * 2 1 4 4 C 1.53000 * 109.47071 * 0.02562 * 3 2 1 5 5 C 1.50702 * 109.47071 * 179.97438 * 4 3 2 6 6 C 1.38056 * 120.14322 * 265.00241 * 5 4 3 7 7 C 1.38402 * 120.05884 * 179.97438 * 6 5 4 8 8 C 1.38363 * 120.37607 * 359.97438 * 7 6 5 9 9 C 1.37977 * 120.07819 * 359.97438 * 8 7 6 10 10 C 1.39092 * 120.14254 * 84.72182 * 5 4 3 11 Xx 1.57032 * 132.97381 * 0.59017 * 10 5 4 12 11 O 1.41996 * 126.47752 * 359.41095 * 11 10 5 13 12 O 1.42100 * 107.04137 * 179.59426 * 11 10 5 14 13 C 1.42665 * 108.78673 * 359.81437 * 13 11 10 15 14 N 1.34784 * 119.99706 * 180.02562 * 2 1 3 16 15 C 1.39751 * 119.99879 * 4.62732 * 15 2 1 17 16 C 1.38667 * 120.12505 * 325.01726 * 16 15 2 18 17 C 1.38296 * 120.03242 * 180.02562 * 17 16 15 19 18 Cl 1.73606 * 119.86098 * 179.97438 * 18 17 16 20 19 C 1.38471 * 120.28344 * 0.02562 * 18 17 16 21 20 C 1.38044 * 120.24937 * 359.97438 * 20 18 17 22 21 C 1.39198 * 119.96556 * 0.02562 * 21 20 18 23 22 C 1.48399 * 120.14441 * 180.27438 * 22 21 20 24 23 N 1.32881 * 126.66601 * 179.41305 * 23 22 21 25 24 N 1.28929 * 107.54729 * 179.83499 * 24 23 22 26 25 N 1.28737 * 109.11499 * 0.43222 * 25 24 23 27 26 N 1.28925 * 109.11473 * 359.72710 * 26 25 24 28 27 H 1.09000 * 109.46972 * 120.00363 * 3 2 1 29 28 H 1.08998 * 109.47033 * 240.00227 * 3 2 1 30 29 H 1.08998 * 109.46755 * 299.99945 * 4 3 2 31 30 H 1.08995 * 109.46768 * 59.99941 * 4 3 2 32 31 H 1.07999 * 119.97369 * 359.97438 * 6 5 4 33 32 H 1.07999 * 119.81118 * 180.02562 * 7 6 5 34 33 H 1.08002 * 119.96165 * 180.02562 * 8 7 6 35 34 H 0.96695 * 114.00145 * 180.19376 * 12 11 10 36 35 H 1.09002 * 109.50555 * 240.01461 * 14 13 11 37 36 H 1.09004 * 109.46550 * 119.96579 * 14 13 11 38 37 H 0.97002 * 119.99392 * 184.62604 * 15 2 1 39 38 H 1.08007 * 119.98748 * 0.02562 * 17 16 15 40 39 H 1.08002 * 119.87860 * 180.02562 * 20 18 17 41 40 H 1.08008 * 120.02003 * 180.02562 * 21 20 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7258 3.7731 0.0013 6 6 1.9825 4.4249 1.1909 7 6 2.6751 5.6231 1.1895 8 6 3.1151 6.1755 -0.0003 9 6 2.8654 5.5326 -1.1953 10 6 2.1708 4.3233 -1.1962 11 8 1.4190 2.6871 -3.1688 12 8 2.7022 4.8526 -3.4832 13 6 3.2046 5.8727 -2.6217 14 7 1.8867 -1.1673 -0.0005 15 6 1.1913 -2.3755 -0.0987 16 6 -0.0527 -2.5130 0.4984 17 6 -0.7389 -3.7097 0.4005 18 17 -2.2958 -3.8772 1.1503 19 6 -0.1892 -4.7753 -0.2922 20 6 1.0484 -4.6512 -0.8911 21 6 1.7482 -3.4515 -0.7990 22 6 3.0762 -3.3118 -1.4464 23 7 3.8472 -2.2295 -1.4502 24 7 4.9147 -2.5151 -2.1144 25 7 4.8380 -3.7299 -2.5337 26 7 3.7227 -4.2428 -2.1398 27 1 2.5931 1.3627 0.8900 28 1 2.5930 1.3628 -0.8900 29 1 0.3453 2.4105 -0.8891 30 1 0.3460 2.4101 0.8908 31 1 1.6424 3.9994 2.1235 32 1 2.8741 6.1294 2.1225 33 1 3.6554 7.1107 0.0064 34 1 1.4544 2.5813 -4.1293 35 1 2.7518 6.8282 -2.8863 36 1 4.2870 5.9402 -2.7314 37 1 2.8544 -1.1686 0.0672 38 1 -0.4859 -1.6852 1.0402 39 1 -0.7310 -5.7067 -0.3649 40 1 1.4735 -5.4846 -1.4308 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019924030.mol2 41 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 20:24:01 Heat of formation + Delta-G solvation = 146.467838 kcal Electronic energy + Delta-G solvation = -31939.927404 eV Core-core repulsion = 27209.212927 eV Total energy + Delta-G solvation = -4730.714477 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 371.092 amu Computer time = 5.20 seconds Orbital eigenvalues (eV) -43.49766 -41.75480 -41.10488 -39.72744 -37.59258 -36.58547 -35.82892 -35.10364 -33.40904 -33.05659 -33.04201 -32.06819 -31.71051 -30.68343 -29.94564 -26.77923 -26.36764 -24.77586 -24.15454 -22.85744 -22.60333 -21.99742 -21.81926 -21.31630 -18.90610 -18.39988 -17.61119 -17.40402 -17.16633 -16.77317 -16.50353 -16.30162 -16.08786 -15.99792 -15.77297 -15.60625 -15.27439 -15.09500 -14.76606 -14.60104 -14.47784 -14.46529 -14.17754 -14.06875 -13.56973 -13.24818 -13.17443 -13.11696 -12.77369 -12.55809 -12.52328 -12.26048 -12.01938 -11.47747 -11.45911 -11.39085 -11.11649 -10.90318 -10.88192 -10.84486 -10.76608 -10.58364 -10.05691 -9.95948 -9.61962 -8.99559 -6.91674 -2.89181 -0.59678 -0.35546 -0.21468 0.14767 1.00839 1.39957 1.89228 1.98852 2.01451 2.14367 2.71227 2.79033 2.93747 3.24560 3.27383 3.43041 3.60336 3.71337 3.77703 3.87164 3.94345 4.01157 4.15499 4.18478 4.25112 4.36770 4.41248 4.44166 4.51417 4.65827 4.70173 4.75217 4.82168 4.90508 4.91887 4.97408 4.97937 5.10618 5.23691 5.30065 5.41064 5.48769 5.49632 5.65035 5.73690 6.05385 6.24728 6.36633 6.96314 8.81205 Molecular weight = 371.09amu Principal moments of inertia in cm(-1) A = 0.009060 B = 0.002855 C = 0.002373 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3089.711944 B = 9804.505676 C =11794.787940 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.554 6.554 2 C 0.515 3.485 3 C -0.126 4.126 4 C -0.062 4.062 5 C -0.084 4.084 6 C -0.057 4.057 7 C -0.060 4.060 8 C -0.068 4.068 9 C -0.079 4.079 10 C 0.260 3.740 11 O -0.687 6.687 12 O -0.545 6.545 13 C 0.073 3.927 14 N -0.656 5.656 15 C 0.162 3.838 16 C -0.117 4.117 17 C -0.019 4.019 18 Cl -0.051 7.051 19 C -0.111 4.111 20 C -0.071 4.071 21 C -0.024 4.024 22 C 0.092 3.908 23 N -0.384 5.384 24 N -0.204 5.204 25 N -0.208 5.208 26 N -0.383 5.383 27 H 0.146 0.854 28 H 0.075 0.925 29 H 0.055 0.945 30 H 0.130 0.870 31 H 0.214 0.786 32 H 0.217 0.783 33 H 0.213 0.787 34 H 0.335 0.665 35 H 0.091 0.909 36 H 0.080 0.920 37 H 0.424 0.576 38 H 0.154 0.846 39 H 0.171 0.829 40 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.048 20.285 19.858 29.249 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 -0.432 6.432 2 C 0.305 3.695 3 C -0.166 4.166 4 C -0.099 4.099 5 C -0.084 4.084 6 C -0.074 4.074 7 C -0.076 4.076 8 C -0.085 4.085 9 C -0.079 4.079 10 C 0.252 3.748 11 O -0.518 6.518 12 O -0.492 6.492 13 C -0.008 4.008 14 N -0.303 5.303 15 C 0.064 3.936 16 C -0.138 4.138 17 C -0.047 4.047 18 Cl -0.022 7.022 19 C -0.130 4.130 20 C -0.092 4.092 21 C -0.030 4.030 22 C -0.187 4.187 23 N -0.249 5.249 24 N -0.195 5.195 25 N -0.200 5.200 26 N -0.247 5.247 27 H 0.163 0.837 28 H 0.093 0.907 29 H 0.074 0.926 30 H 0.148 0.852 31 H 0.231 0.769 32 H 0.234 0.766 33 H 0.230 0.770 34 H 0.169 0.831 35 H 0.108 0.892 36 H 0.098 0.902 37 H 0.265 0.735 38 H 0.171 0.829 39 H 0.188 0.812 40 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges -7.017 20.390 19.973 29.392 hybrid contribution -0.151 -1.052 -2.387 2.613 sum -7.168 19.338 17.586 27.104 Atomic orbital electron populations 1.90636 1.14731 1.87896 1.49977 1.21216 0.88060 0.85973 0.74221 1.21644 0.99144 0.89547 1.06255 1.20371 0.96393 0.87298 1.05872 1.20933 1.00609 0.99922 0.86917 1.22014 0.97474 0.94771 0.93129 1.22309 0.91559 0.93250 1.00510 1.21746 0.99099 1.01574 0.86084 1.22953 0.96988 0.88990 0.98994 1.30267 1.07715 0.87423 0.49394 1.93421 1.83495 1.51111 1.23736 1.95079 1.80689 1.39571 1.33905 1.20976 0.99858 0.94537 0.85443 1.43800 1.12318 1.03583 1.70560 1.17631 0.93412 0.85908 0.96696 1.20977 0.93674 0.97871 1.01287 1.20785 0.88903 0.94988 1.00012 1.98344 1.25501 1.97771 1.80563 1.21144 0.94783 0.99416 0.97675 1.21061 0.93920 0.95912 0.98333 1.17738 0.90816 0.95928 0.98476 1.24243 0.98885 0.90046 1.05505 1.74410 1.01913 1.26832 1.21741 1.77872 1.17479 1.10428 1.13730 1.77907 1.14237 1.04641 1.23207 1.74806 1.03408 1.30154 1.16347 0.83666 0.90668 0.92595 0.85199 0.76929 0.76591 0.77046 0.83106 0.89216 0.90204 0.73460 0.82852 0.81202 0.84008 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -0.55 -21.63 13.41 -3.05 -0.04 -21.67 16 2 C 0.52 18.41 7.67 87.66 0.67 19.09 16 3 C -0.13 -3.43 5.68 29.85 0.17 -3.27 16 4 C -0.06 -1.41 4.62 29.85 0.14 -1.27 16 5 C -0.08 -1.34 5.16 -19.70 -0.10 -1.44 16 6 C -0.06 -0.14 9.68 22.27 0.22 0.08 16 7 C -0.06 0.17 10.04 22.34 0.22 0.39 16 8 C -0.07 -0.14 10.04 22.24 0.22 0.09 16 9 C -0.08 -1.25 6.31 -19.69 -0.12 -1.37 16 10 C 0.26 6.40 9.97 22.77 0.23 6.62 16 11 O -0.69 -34.08 17.75 -128.58 -2.28 -36.36 16 12 O -0.55 -22.61 15.05 -128.58 -1.94 -24.55 16 13 C 0.07 1.76 7.74 71.18 0.55 2.31 16 14 N -0.66 -26.00 4.74 -302.97 -1.43 -27.44 16 15 C 0.16 6.72 6.31 38.39 0.24 6.96 16 16 C -0.12 -4.21 8.47 22.39 0.19 -4.02 16 17 C -0.02 -0.59 6.32 22.34 0.14 -0.45 16 18 Cl -0.05 -1.32 28.95 -2.72 -0.08 -1.40 16 19 C -0.11 -3.42 9.81 22.28 0.22 -3.20 16 20 C -0.07 -2.74 9.69 22.45 0.22 -2.52 16 21 C -0.02 -1.09 5.89 -19.93 -0.12 -1.21 16 22 C 0.09 5.14 7.87 137.39 1.08 6.22 16 23 N -0.38 -22.13 9.75 -52.26 -0.51 -22.64 16 24 N -0.20 -12.66 13.45 37.02 0.50 -12.16 16 25 N -0.21 -13.14 13.45 37.02 0.50 -12.64 16 26 N -0.38 -22.91 12.15 -52.26 -0.64 -23.55 16 27 H 0.15 2.47 8.14 -2.39 -0.02 2.45 16 28 H 0.07 2.62 8.14 -2.39 -0.02 2.60 16 29 H 0.06 1.86 7.30 -2.39 -0.02 1.85 16 30 H 0.13 2.04 8.01 -2.39 -0.02 2.02 16 31 H 0.21 -1.16 8.06 -2.91 -0.02 -1.18 16 32 H 0.22 -2.74 8.06 -2.91 -0.02 -2.77 16 33 H 0.21 -1.35 8.06 -2.91 -0.02 -1.38 16 34 H 0.33 15.93 9.30 -74.06 -0.69 15.24 16 35 H 0.09 1.71 8.14 -2.39 -0.02 1.69 16 36 H 0.08 1.65 8.14 -2.38 -0.02 1.63 16 37 H 0.42 17.36 6.51 -92.71 -0.60 16.75 16 38 H 0.15 5.35 6.21 -2.91 -0.02 5.33 16 39 H 0.17 3.94 8.06 -2.91 -0.02 3.91 16 40 H 0.14 5.41 7.88 -2.91 -0.02 5.39 16 Total: -1.00 -102.57 369.98 -3.29 -105.86 By element: Atomic # 1 Polarization: 55.07 SS G_CDS: -1.54 Total: 53.53 kcal Atomic # 6 Polarization: 18.84 SS G_CDS: 4.17 Total: 23.00 kcal Atomic # 7 Polarization: -96.84 SS G_CDS: -1.58 Total: -98.42 kcal Atomic # 8 Polarization: -78.32 SS G_CDS: -4.26 Total: -82.58 kcal Atomic # 17 Polarization: -1.32 SS G_CDS: -0.08 Total: -1.40 kcal Total: -102.57 -3.29 -105.86 kcal The number of atoms in the molecule is 40 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. REAL300019924030.mol2 41 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 252.326 kcal (2) G-P(sol) polarization free energy of solvation -102.566 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.760 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.292 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.858 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.468 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.21 seconds