Wall clock time and date at job start Tue Jan 14 2020 11:23:16 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21916 * 1 3 3 O 1.21922 * 119.99879 * 2 1 4 4 C 1.50704 * 120.00533 * 179.97438 * 2 1 3 5 5 C 1.53005 * 109.46694 * 0.02562 * 4 2 1 6 6 C 1.52994 * 109.47072 * 179.97438 * 5 4 2 7 7 C 1.53038 * 109.50210 * 174.99981 * 6 5 4 8 8 C 1.53037 * 109.54028 * 181.31533 * 7 6 5 9 9 C 1.53192 * 109.31013 * 298.63089 * 8 7 6 10 10 N 1.46922 * 108.77697 * 54.63765 * 9 8 7 11 11 C 1.34774 * 120.62931 * 126.40544 * 10 9 8 12 12 O 1.21587 * 119.99867 * 174.95299 * 11 10 9 13 13 N 1.34777 * 120.00565 * 354.96444 * 11 10 9 14 14 C 1.39179 * 120.00428 * 185.59488 * 13 11 10 15 15 C 1.35167 * 120.00844 * 34.47991 * 14 13 11 16 16 C 1.40125 * 122.27687 * 179.84649 * 15 14 13 17 17 C 1.34680 * 122.50644 * 0.39750 * 16 15 14 18 18 C 1.47636 * 120.35191 * 359.83244 * 17 16 15 19 19 C 1.48120 * 117.50051 * 0.02562 * 18 17 16 20 20 N 1.32248 * 116.67439 * 179.97438 * 19 18 17 21 Xx 1.67120 * 100.50173 * 0.02562 * 20 19 18 22 21 N 1.32738 * 125.97319 * 179.97438 * 18 17 16 23 22 C 1.46919 * 118.73760 * 306.39237 * 10 9 8 24 23 H 1.08993 * 109.47381 * 240.00404 * 4 2 1 25 24 H 1.09000 * 109.46781 * 120.00270 * 4 2 1 26 25 H 1.08997 * 109.47310 * 59.99222 * 5 4 2 27 26 H 1.09004 * 109.46787 * 299.99724 * 5 4 2 28 27 H 1.09004 * 109.50220 * 54.92807 * 6 5 4 29 28 H 1.09006 * 109.45417 * 301.33715 * 7 6 5 30 29 H 1.09000 * 109.46179 * 61.30152 * 7 6 5 31 30 H 1.08994 * 109.49984 * 58.58563 * 8 7 6 32 31 H 1.09006 * 109.49650 * 178.65192 * 8 7 6 33 32 H 1.09004 * 109.58419 * 174.42436 * 9 8 7 34 33 H 1.09000 * 109.58636 * 294.84461 * 9 8 7 35 34 H 0.97005 * 119.99635 * 5.58869 * 13 11 10 36 35 H 1.07994 * 118.85924 * 0.02768 * 15 14 13 37 36 H 1.07999 * 118.74769 * 180.23316 * 16 15 14 38 37 H 1.07995 * 119.82143 * 179.85744 * 17 16 15 39 38 H 1.09007 * 109.58853 * 293.81463 * 23 10 9 40 39 H 1.09007 * 109.58735 * 173.39299 * 23 10 9 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0005 6 6 1.7436 -3.7930 0.0004 7 6 0.7545 -4.9540 0.1260 8 6 1.5210 -6.2782 0.1590 9 6 2.2994 -6.4457 -1.1497 10 7 3.1471 -5.2626 -1.3505 11 6 4.4706 -5.3951 -1.5679 12 8 5.1456 -4.4166 -1.8236 13 7 5.0459 -6.6121 -1.5020 14 6 6.4280 -6.7353 -1.6107 15 6 7.2342 -5.7759 -1.1041 16 6 8.6310 -5.8531 -1.1841 17 6 9.2662 -6.8823 -1.7767 18 6 8.4951 -7.9913 -2.3726 19 6 7.0180 -7.9193 -2.2899 20 7 6.3436 -8.9208 -2.8293 21 7 9.0035 -9.0556 -2.9816 22 6 2.5246 -3.9324 -1.3101 23 1 2.5994 -1.3624 0.8906 24 1 2.5995 -1.3631 -0.8894 25 1 0.3521 -2.4105 -0.8897 26 1 0.3516 -2.4101 0.8903 27 1 2.4368 -3.8130 0.8414 28 1 0.1801 -4.8438 1.0459 29 1 0.0770 -4.9480 -0.7279 30 1 2.2166 -6.2751 0.9982 31 1 0.8175 -7.1030 0.2726 32 1 2.9240 -7.3372 -1.0918 33 1 1.6007 -6.5399 -1.9809 34 1 4.4967 -7.4021 -1.3789 35 1 6.7862 -4.9216 -0.6185 36 1 9.2206 -5.0557 -0.7566 37 1 10.3453 -6.8966 -1.8158 38 1 1.8442 -3.8216 -2.1545 39 1 3.2977 -3.1655 -1.3581 RHF calculation, no. of doubly occupied orbitals= 58 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013458629.mol2 40 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 11:23:16 Heat of formation + Delta-G solvation = 46.736652 kcal Electronic energy + Delta-G solvation = -26010.112262 eV Core-core repulsion = 22071.321502 eV Total energy + Delta-G solvation = -3938.790760 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 301.144 amu Computer time = 3.51 seconds Orbital eigenvalues (eV) -41.29755 -39.35218 -38.03653 -36.89717 -35.57010 -34.59970 -34.12459 -32.37443 -32.01997 -31.97527 -29.25078 -28.62984 -26.17447 -25.33270 -24.31907 -22.35370 -21.55107 -21.38983 -19.98401 -19.60618 -18.72074 -17.42730 -17.29252 -16.44205 -16.07558 -15.71904 -15.47894 -14.85744 -14.69405 -14.29593 -14.27820 -13.95788 -13.73805 -13.58986 -13.44638 -13.32874 -13.14348 -12.82232 -12.63327 -12.35498 -12.22653 -11.71869 -11.71265 -11.25738 -11.23224 -10.99395 -10.91337 -10.55145 -10.37332 -10.25097 -10.02032 -9.77635 -8.85172 -8.40615 -8.24031 -7.51311 -7.40758 -6.91549 -2.07467 -0.65318 1.21831 1.53642 2.03419 2.66703 3.06468 3.21639 3.46593 3.98056 4.15212 4.45137 4.58233 4.65798 4.69676 4.78657 5.03103 5.11541 5.16118 5.20400 5.38318 5.42873 5.52549 5.58494 5.65454 5.70061 5.73691 5.76624 5.90939 5.93404 5.98440 6.00829 6.14451 6.21908 6.24254 6.44508 6.49014 6.50716 6.60570 6.71673 7.12478 7.20881 7.22284 7.38147 8.08287 10.68632 11.06489 Molecular weight = 301.14amu Principal moments of inertia in cm(-1) A = 0.021102 B = 0.003566 C = 0.003144 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1326.596366 B = 7849.677225 C = 8902.553252 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.488 3.512 3 O -0.708 6.708 4 C -0.185 4.185 5 C -0.085 4.085 6 C -0.103 4.103 7 C -0.116 4.116 8 C -0.134 4.134 9 C 0.107 3.893 10 N -0.614 5.614 11 C 0.706 3.294 12 O -0.557 6.557 13 N -0.671 5.671 14 C 0.231 3.769 15 C -0.129 4.129 16 C -0.014 4.014 17 C -0.114 4.114 18 C 0.189 3.811 19 C 0.149 3.851 20 N -0.375 5.375 21 N -0.298 5.298 22 C 0.130 3.870 23 H 0.055 0.945 24 H 0.058 0.942 25 H 0.062 0.938 26 H 0.065 0.935 27 H 0.071 0.929 28 H 0.069 0.931 29 H 0.066 0.934 30 H 0.068 0.932 31 H 0.075 0.925 32 H 0.070 0.930 33 H 0.076 0.924 34 H 0.411 0.589 35 H 0.161 0.839 36 H 0.155 0.845 37 H 0.165 0.835 38 H 0.072 0.928 39 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.131 -21.835 0.196 25.480 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 -0.618 6.618 2 C 0.324 3.676 3 O -0.625 6.625 4 C -0.225 4.225 5 C -0.123 4.123 6 C -0.123 4.123 7 C -0.154 4.154 8 C -0.172 4.172 9 C -0.016 4.016 10 N -0.350 5.350 11 C 0.408 3.592 12 O -0.432 6.432 13 N -0.320 5.320 14 C 0.126 3.874 15 C -0.156 4.156 16 C -0.038 4.038 17 C -0.139 4.139 18 C -0.041 4.041 19 C -0.086 4.086 20 N -0.132 5.132 21 N -0.054 5.054 22 C 0.009 3.991 23 H 0.074 0.926 24 H 0.077 0.923 25 H 0.081 0.919 26 H 0.083 0.917 27 H 0.089 0.911 28 H 0.088 0.912 29 H 0.085 0.915 30 H 0.086 0.914 31 H 0.094 0.906 32 H 0.088 0.912 33 H 0.095 0.905 34 H 0.251 0.749 35 H 0.179 0.821 36 H 0.173 0.827 37 H 0.183 0.817 38 H 0.090 0.910 39 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges 13.069 -23.165 -1.347 26.632 hybrid contribution -0.050 -0.198 0.336 0.393 sum 13.019 -23.364 -1.011 26.765 Atomic orbital electron populations 1.90590 1.18118 1.90728 1.62321 1.18326 0.86403 0.86563 0.76281 1.90614 1.74201 1.34929 1.62725 1.22625 0.99417 0.99795 1.00656 1.21220 0.97543 0.90682 1.02833 1.21684 0.97245 0.96253 0.97078 1.21601 0.97824 0.93129 1.02800 1.21932 0.99498 0.98972 0.96789 1.21753 0.94099 0.86716 0.99059 1.47425 1.04817 1.08935 1.73775 1.15731 0.82468 0.82572 0.78455 1.90997 1.61781 1.36507 1.53884 1.42735 1.04759 1.10013 1.74449 1.17450 0.82610 0.92983 0.94361 1.20823 0.93126 1.00395 1.01275 1.20931 0.94114 0.96190 0.92568 1.21740 0.97790 0.88807 1.05611 1.26443 0.91293 0.94266 0.92049 1.24957 0.88522 0.96312 0.98762 1.87837 1.12399 1.06287 1.06697 1.87979 0.91844 1.15622 1.10004 1.21882 0.97656 0.81565 0.98035 0.92597 0.92326 0.91945 0.91654 0.91066 0.91208 0.91543 0.91361 0.90605 0.91170 0.90541 0.74924 0.82124 0.82740 0.81736 0.91015 0.87954 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.70 -25.02 16.88 -20.22 -0.34 -25.37 16 2 C 0.49 16.32 8.05 36.01 0.29 16.61 16 3 O -0.71 -26.32 18.00 -20.23 -0.36 -26.68 16 4 C -0.19 -4.60 5.54 -27.88 -0.15 -4.76 16 5 C -0.08 -1.71 3.97 -26.73 -0.11 -1.81 16 6 C -0.10 -1.51 2.34 -90.50 -0.21 -1.72 16 7 C -0.12 -1.32 5.17 -26.69 -0.14 -1.46 16 8 C -0.13 -1.13 6.08 -26.61 -0.16 -1.29 16 9 C 0.11 0.90 6.43 -3.71 -0.02 0.87 16 10 N -0.61 -7.19 2.97 -178.50 -0.53 -7.72 16 11 C 0.71 8.85 7.98 -86.92 -0.69 8.15 16 12 O -0.56 -8.70 13.52 5.29 0.07 -8.63 16 13 N -0.67 -6.61 5.25 -12.63 -0.07 -6.67 16 14 C 0.23 2.23 6.47 -81.30 -0.53 1.70 16 15 C -0.13 -1.05 8.50 -39.97 -0.34 -1.39 16 16 C -0.01 -0.07 9.83 -40.13 -0.39 -0.47 16 17 C -0.11 -0.62 10.27 -37.01 -0.38 -1.00 16 18 C 0.19 1.80 7.36 -79.58 -0.59 1.22 16 19 C 0.15 1.60 7.34 -79.31 -0.58 1.02 16 20 N -0.38 -4.86 19.00 35.14 0.67 -4.20 16 21 N -0.30 -3.49 19.05 34.97 0.67 -2.83 16 22 C 0.13 1.86 5.31 -3.71 -0.02 1.85 16 23 H 0.06 1.32 8.14 -51.93 -0.42 0.89 16 24 H 0.06 1.38 6.70 -51.93 -0.35 1.03 16 25 H 0.06 1.31 8.10 -51.93 -0.42 0.89 16 26 H 0.06 1.38 8.10 -51.93 -0.42 0.96 16 27 H 0.07 1.06 8.14 -51.93 -0.42 0.64 16 28 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 29 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 30 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 31 H 0.08 0.50 8.14 -51.93 -0.42 0.08 16 32 H 0.07 0.44 5.57 -51.93 -0.29 0.15 16 33 H 0.08 0.60 8.14 -51.93 -0.42 0.18 16 34 H 0.41 3.30 6.28 -40.82 -0.26 3.05 16 35 H 0.16 1.50 6.32 -52.49 -0.33 1.17 16 36 H 0.16 0.28 8.06 -52.49 -0.42 -0.14 16 37 H 0.17 0.42 8.06 -52.49 -0.42 0.00 16 38 H 0.07 1.01 8.14 -51.93 -0.42 0.59 16 39 H 0.10 1.71 5.76 -51.93 -0.30 1.41 16 LS Contribution 323.39 15.07 4.87 4.87 Total: -1.00 -42.28 323.39 -5.64 -47.92 By element: Atomic # 1 Polarization: 18.36 SS G_CDS: -6.59 Total: 11.76 kcal Atomic # 6 Polarization: 21.56 SS G_CDS: -4.03 Total: 17.53 kcal Atomic # 7 Polarization: -22.16 SS G_CDS: 0.74 Total: -21.42 kcal Atomic # 8 Polarization: -60.04 SS G_CDS: -0.63 Total: -60.67 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -42.28 -5.64 -47.92 kcal The number of atoms in the molecule is 39 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. REAL300013458629.mol2 40 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 94.659 kcal (2) G-P(sol) polarization free energy of solvation -42.278 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 52.381 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.644 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.922 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.737 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.51 seconds