Wall clock time and date at job start Thu Jan 16 2020 20:18:40 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 1.21523 * 1 3 3 N 1.34773 * 119.99467 * 2 1 4 4 C 1.46501 * 119.99977 * 359.97438 * 3 2 1 5 5 H 1.08998 * 113.55037 * 330.33504 * 4 3 2 6 6 C 1.57873 * 114.69223 * 195.52749 * 4 3 2 7 7 H 1.09002 * 121.07718 * 84.48455 * 6 4 3 8 8 C 1.55147 * 81.68013 * 205.82582 * 6 4 3 9 9 C 1.54876 * 81.98717 * 41.40314 * 8 6 4 10 10 H 1.09002 * 119.93233 * 198.57932 * 9 8 6 11 11 N 1.49814 * 103.53233 * 65.14802 * 9 8 6 12 12 C 1.34774 * 129.44452 * 135.95456 * 11 9 8 13 13 O 1.21592 * 119.99778 * 0.02562 * 12 11 9 14 14 C 1.47516 * 120.00028 * 180.02562 * 12 11 9 15 15 N 1.31167 * 122.57905 * 0.02562 * 14 12 11 16 16 S 1.56197 * 108.93727 * 180.02562 * 15 14 12 17 17 N 1.69343 * 97.39748 * 0.02562 * 16 15 14 18 18 C 1.30924 * 106.29851 * 359.72508 * 17 16 15 19 19 O 1.35794 * 123.73872 * 180.22111 * 18 17 16 20 20 C 1.49190 * 101.11050 * 315.93992 * 11 9 8 21 21 C 1.48094 * 120.00133 * 179.97438 * 2 1 3 22 22 C 1.39552 * 119.95977 * 179.72446 * 21 2 1 23 23 C 1.37940 * 119.90577 * 179.70763 * 22 21 2 24 24 C 1.39100 * 119.90708 * 0.58994 * 23 22 21 25 25 C 1.39431 * 120.34511 * 359.68398 * 24 23 22 26 26 C 1.37891 * 119.80124 * 0.02562 * 25 24 23 27 27 C 1.50544 * 107.92255 * 180.02562 * 25 24 23 28 28 O 1.42651 * 109.35232 * 359.97438 * 27 25 24 29 Xx 1.42089 * 108.78621 * 0.02562 * 28 27 25 30 29 O 1.42005 * 126.47400 * 179.97438 * 29 28 27 31 30 H 0.97001 * 120.00109 * 180.02562 * 3 2 1 32 31 H 1.09007 * 115.01719 * 288.10044 * 8 6 4 33 32 H 1.09003 * 113.88593 * 154.66083 * 8 6 4 34 33 H 1.09004 * 111.44797 * 117.65924 * 20 11 9 35 34 H 1.08998 * 111.44739 * 242.59424 * 20 11 9 36 35 H 1.07996 * 120.04832 * 359.97438 * 22 21 2 37 36 H 1.08003 * 120.04981 * 180.27986 * 23 22 21 38 37 H 1.08006 * 120.01920 * 179.97438 * 26 25 24 39 38 H 1.08996 * 109.50804 * 119.98590 * 27 25 24 40 39 H 1.09004 * 109.50085 * 240.01848 * 27 25 24 41 40 H 0.96700 * 114.00013 * 0.02562 * 30 29 28 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 1.2152 0.0000 0.0000 3 7 1.8890 1.1672 0.0000 4 6 1.1564 2.4359 -0.0006 5 1 0.1869 2.3787 -0.4955 6 6 2.0235 3.6981 -0.3845 7 1 2.1895 3.9708 -1.4267 8 6 0.9455 4.4174 0.4684 9 6 1.1399 3.1735 1.3705 10 1 0.3794 2.9107 2.1058 11 7 2.5523 3.3069 1.8518 12 6 3.0559 3.1277 3.0890 13 8 2.3211 2.8100 4.0042 14 6 4.4983 3.3172 3.3328 15 7 5.3361 3.6600 2.3835 16 16 6.7714 3.7703 2.9896 17 7 6.3675 3.3617 4.5826 18 6 5.0755 3.1500 4.5912 19 8 4.3757 2.8017 5.7017 20 6 3.2507 3.6912 0.5907 21 6 1.9557 -1.2825 0.0006 22 6 3.3512 -1.2815 -0.0052 23 6 4.0399 -2.4767 0.0014 24 6 3.3414 -3.6796 0.0015 25 6 1.9471 -3.6845 0.0015 26 6 1.2575 -2.4904 0.0009 27 6 1.4888 -5.1185 0.0022 28 8 2.6270 -5.9785 0.0020 29 8 5.1425 -5.6524 0.0021 30 1 2.8590 1.1673 -0.0004 31 1 -0.0381 4.4885 0.0038 32 1 1.2853 5.3536 0.9113 33 1 3.7018 4.6804 0.6704 34 1 3.9880 2.9432 0.2995 35 1 3.8913 -0.3463 -0.0106 36 1 5.1199 -2.4786 0.0015 37 1 0.1775 -2.4901 0.0005 38 1 0.8889 -5.3085 0.8922 39 1 0.8890 -5.3093 -0.8877 40 1 5.2203 -6.6162 0.0021 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300034160001.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:18:40 Heat of formation + Delta-G solvation = 93.519834 kcal Electronic energy + Delta-G solvation = -33309.856025 eV Core-core repulsion = 28453.859116 eV Total energy + Delta-G solvation = -4855.996909 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 11.09 seconds Orbital eigenvalues (eV) -42.67388 -41.61271 -40.76551 -39.76188 -38.81700 -36.36659 -35.26869 -34.83390 -33.32447 -33.26952 -32.82139 -32.21097 -32.00466 -28.97063 -27.49861 -27.00753 -26.33065 -24.28209 -24.06006 -23.40862 -21.77688 -21.32260 -20.73741 -20.16549 -19.53054 -19.19876 -18.13708 -17.92023 -16.90639 -16.79657 -16.58866 -16.41569 -16.30389 -16.26891 -15.95395 -15.79662 -15.46843 -15.23358 -15.18063 -15.12110 -14.86604 -14.59044 -14.28470 -14.11456 -13.72877 -13.53523 -13.26551 -12.99996 -12.77423 -12.58177 -12.37295 -12.19655 -11.88716 -11.82066 -11.69540 -11.29419 -11.26273 -11.16632 -11.00381 -10.96238 -10.56256 -10.46461 -10.28436 -10.11389 -9.88910 -9.50597 -8.55594 -7.01599 -3.16176 -1.13850 -0.54804 -0.41313 0.75834 1.17990 1.31294 1.55821 1.69232 1.88134 2.12470 2.48299 2.70448 2.77173 3.07781 3.12621 3.16604 3.32336 3.39110 3.52830 3.58307 3.78598 3.81538 4.00566 4.18163 4.24071 4.28604 4.35001 4.40543 4.50533 4.57569 4.59432 4.61070 4.63185 4.76332 4.78753 4.80230 4.92575 5.00147 5.12216 5.26679 5.28586 5.30788 6.22587 6.24251 6.25688 6.49383 6.89666 7.10469 7.18360 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.008570 B = 0.003139 C = 0.002586 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3266.342489 B = 8918.006837 C =10826.572716 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.550 6.550 2 C 0.566 3.434 3 N -0.698 5.698 4 C 0.127 3.873 5 H 0.161 0.839 6 C -0.096 4.096 7 H 0.175 0.825 8 C -0.142 4.142 9 C 0.064 3.936 10 H 0.093 0.907 11 N -0.606 5.606 12 C 0.622 3.378 13 O -0.565 6.565 14 C -0.078 4.078 15 N -0.454 5.454 16 S 0.513 5.487 17 N -0.647 5.647 18 C 0.354 3.646 19 O -0.736 6.736 20 C 0.115 3.885 21 C -0.111 4.111 22 C -0.027 4.027 23 C -0.109 4.109 24 C 0.284 3.716 25 C -0.072 4.072 26 C -0.021 4.021 27 C 0.077 3.923 28 O -0.506 6.506 29 O -0.661 6.661 30 H 0.410 0.590 31 H 0.137 0.863 32 H 0.072 0.928 33 H 0.086 0.914 34 H 0.090 0.910 35 H 0.199 0.801 36 H 0.199 0.801 37 H 0.195 0.805 38 H 0.086 0.914 39 H 0.101 0.899 40 H 0.351 0.649 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.582 1.580 -25.242 26.134 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 -0.428 6.428 2 C 0.352 3.648 3 N -0.347 5.347 4 C 0.022 3.978 5 H 0.178 0.822 6 C -0.115 4.115 7 H 0.192 0.808 8 C -0.180 4.180 9 C -0.041 4.041 10 H 0.111 0.889 11 N -0.342 5.342 12 C 0.407 3.593 13 O -0.442 6.442 14 C -0.266 4.266 15 N -0.303 5.303 16 S 0.553 5.447 17 N -0.520 5.520 18 C 0.138 3.862 19 O -0.649 6.649 20 C -0.007 4.007 21 C -0.114 4.114 22 C -0.045 4.045 23 C -0.126 4.126 24 C 0.273 3.727 25 C -0.072 4.072 26 C -0.039 4.039 27 C -0.004 4.004 28 O -0.450 6.450 29 O -0.494 6.494 30 H 0.248 0.752 31 H 0.155 0.845 32 H 0.091 0.909 33 H 0.104 0.896 34 H 0.108 0.892 35 H 0.216 0.784 36 H 0.216 0.784 37 H 0.212 0.788 38 H 0.103 0.897 39 H 0.118 0.882 40 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges -6.202 2.289 -24.910 25.772 hybrid contribution -0.303 -1.982 1.798 2.693 sum -6.505 0.308 -23.112 24.012 Atomic orbital electron populations 1.90813 1.13985 1.87552 1.50480 1.17993 0.86867 0.83654 0.76258 1.45774 1.11093 1.05137 1.72726 1.24780 0.98437 0.80042 0.94565 0.82221 1.25305 0.91846 0.93643 1.00699 0.80791 1.24048 1.01604 0.95833 0.96561 1.24443 0.83314 1.00621 0.95718 0.88861 1.49099 1.10333 1.67766 1.06991 1.16482 0.84426 0.76949 0.81444 1.90796 1.59746 1.49375 1.44269 1.22332 0.96533 1.16437 0.91315 1.72066 1.07966 1.15681 1.34612 1.81033 1.09963 1.56549 0.97147 1.77092 1.16980 1.41414 1.16557 1.21186 0.86968 0.86144 0.91918 1.93859 1.67605 1.68338 1.35086 1.23214 0.95163 1.02158 0.80122 1.20357 0.94163 0.94284 1.02622 1.21655 0.91930 0.95666 0.95201 1.21906 1.06210 0.84497 0.99981 1.30560 0.80396 0.53835 1.07878 1.22765 0.85878 0.97942 1.00641 1.21182 1.02833 0.85964 0.93941 1.20976 0.92099 0.84071 1.03241 1.94999 1.21542 1.31220 1.97279 1.93436 1.30980 1.24964 1.99987 0.75192 0.84509 0.90919 0.89606 0.89150 0.78428 0.78443 0.78766 0.89657 0.88166 0.81306 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 132. 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 -12.49 16.03 -3.79 -0.06 -12.55 16 2 C 0.57 9.55 7.78 86.86 0.68 10.22 16 3 N -0.70 -9.68 5.17 -445.27 -2.30 -11.98 16 4 C 0.13 1.69 4.14 44.97 0.19 1.88 16 5 H 0.16 1.68 7.43 -2.39 -0.02 1.66 16 6 C -0.10 -0.86 6.35 -11.04 -0.07 -0.93 16 7 H 0.17 0.14 8.14 -2.39 -0.02 0.12 16 8 C -0.14 -1.85 7.49 29.29 0.22 -1.63 16 9 C 0.06 1.47 6.17 41.89 0.26 1.72 16 10 H 0.09 2.72 8.14 -2.39 -0.02 2.70 16 11 N -0.61 -18.49 3.25 -792.64 -2.58 -21.07 16 12 C 0.62 29.03 7.95 86.69 0.69 29.72 16 13 O -0.56 -32.84 16.26 13.48 0.22 -32.62 16 14 C -0.08 -3.83 6.66 41.98 0.28 -3.55 16 15 N -0.45 -17.08 9.11 -77.91 -0.71 -17.79 16 16 S 0.51 19.17 24.20 -56.49 -1.37 17.80 16 17 N -0.65 -35.57 12.18 -177.21 -2.16 -37.73 16 18 C 0.35 21.85 8.19 85.12 0.70 22.55 16 19 O -0.74 -55.66 17.64 -73.75 -1.30 -56.96 16 20 C 0.11 2.11 5.11 87.17 0.45 2.55 16 21 C -0.11 -1.48 5.88 -20.04 -0.12 -1.60 16 22 C -0.03 -0.26 9.53 22.52 0.21 -0.05 16 23 C -0.11 -1.41 10.08 22.41 0.23 -1.18 16 24 C 0.28 5.78 10.27 22.76 0.23 6.02 16 25 C -0.07 -1.21 6.30 -19.71 -0.12 -1.33 16 26 C -0.02 -0.28 9.58 22.50 0.22 -0.06 16 27 C 0.08 1.61 7.74 71.19 0.55 2.16 16 28 O -0.51 -16.80 15.05 -128.57 -1.94 -18.74 16 29 O -0.66 -23.97 18.54 -128.57 -2.38 -26.35 16 30 H 0.41 4.29 5.55 -92.71 -0.51 3.78 16 31 H 0.14 0.93 7.92 -2.38 -0.02 0.91 16 32 H 0.07 1.19 8.09 -2.39 -0.02 1.18 16 33 H 0.09 1.70 7.94 -2.39 -0.02 1.68 16 34 H 0.09 1.41 7.24 -2.39 -0.02 1.40 16 35 H 0.20 0.77 6.39 -2.91 -0.02 0.75 16 36 H 0.20 1.91 8.06 -2.91 -0.02 1.89 16 37 H 0.20 2.04 7.64 -2.91 -0.02 2.01 16 38 H 0.09 1.56 8.14 -2.39 -0.02 1.54 16 39 H 0.10 1.60 8.14 -2.39 -0.02 1.58 16 40 H 0.35 11.03 9.30 -74.06 -0.69 10.34 16 Total: -1.00 -108.52 364.76 -11.44 -119.95 By element: Atomic # 1 Polarization: 32.97 SS G_CDS: -1.44 Total: 31.53 kcal Atomic # 6 Polarization: 61.91 SS G_CDS: 4.58 Total: 66.49 kcal Atomic # 7 Polarization: -80.81 SS G_CDS: -7.75 Total: -88.56 kcal Atomic # 8 Polarization: -141.75 SS G_CDS: -5.46 Total: -147.21 kcal Atomic # 16 Polarization: 19.17 SS G_CDS: -1.37 Total: 17.80 kcal Total: -108.52 -11.44 -119.95 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. REAL300034160001.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 213.473 kcal (2) G-P(sol) polarization free energy of solvation -108.517 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 104.956 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.436 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.953 kcal (6) G-S(sol) free energy of system = (1) + (5) 93.520 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.09 seconds