pyridate_CONF163_water

Title:	pyridate_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375588
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF163_water
Cl	-6.187265	-1.692405	-0.478539
S	0.989574	-2.855245	0.340915
O	-1.149778	-1.860209	-0.491680
O	-0.612239	-1.112410	1.562950
N	-3.433682	0.948224	-0.616369
N	-4.593742	0.336979	-0.575766
C	4.461931	0.241675	1.147637
C	4.385582	1.642070	0.556761
C	3.117926	-0.477184	1.178977
C	5.716006	2.383785	0.599819
C	3.258506	-1.911791	1.663910
C	5.654931	3.803077	0.042181
C	1.949601	-2.650662	1.875828
C	5.342741	3.871253	-1.445850
C	-0.359494	-1.784979	0.607020
C	-2.303014	-1.122330	-0.504134
C	-2.292378	0.277329	-0.593419
C	-1.058988	1.082253	-0.648888
C	-0.953120	2.215416	0.156051
C	-0.016259	0.755788	-1.515003
C	-3.500609	-1.778996	-0.461251
C	0.180346	3.010564	0.096924
C	1.113084	1.559151	-1.574967
C	1.213686	2.686284	-0.771434
C	-4.629262	-0.970353	-0.511462
H	4.864367	0.293896	2.164936
H	5.177463	-0.353593	0.569900
H	3.631404	2.226273	1.096098
H	4.030159	1.569331	-0.475381
H	2.673773	-0.467818	0.178385
H	2.424232	0.068226	1.827295
H	6.471608	1.811301	0.050205
H	6.063811	2.424444	1.636933
H	3.891809	-2.474707	0.972797
H	3.777093	-1.924395	2.627595
H	4.907370	4.377125	0.598371
H	6.612345	4.297412	0.226767
H	2.132733	-3.660473	2.242308
H	1.317314	-2.149680	2.608233
H	5.355292	4.901427	-1.804318
H	4.358611	3.461128	-1.677997
H	6.077057	3.312463	-2.029301
H	-1.754071	2.470433	0.837146
H	-0.090853	-0.102919	-2.168968
H	-3.559630	-2.856401	-0.387200
H	0.255946	3.885414	0.728811
H	1.913771	1.305723	-2.256992
H	2.096188	3.310544	-0.822793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.717503
S2	C13	1.821940
S2	C15	1.742488
O3	C16	1.369151
O3	C15	1.355489
O4	C15	1.195839
N5	C17	1.324085
N5	N6	1.311872
N6	C25	1.309394
C7	C8	1.521864
C7	C9	1.524497
C7	H27	1.095495
C7	H26	1.095253
C8	C10	1.523819
C8	H28	1.095884
C8	H29	1.094045
C9	C11	1.520862
C9	H31	1.094988
C9	H30	1.094780
C10	H32	1.095786
C10	H33	1.094636
C10	C12	1.526132
C11	H35	1.094431
C11	H34	1.093428
C11	C13	1.517917
C12	C14	1.521955
C12	H36	1.094407
C12	H37	1.093197
C13	H39	1.089581
C13	H38	1.089754
C14	H40	1.090832
C14	H41	1.091149
C14	H42	1.091733
C16	C17	1.402544
C16	C21	1.366486
C17	C18	1.473849
C18	C20	1.394281
C18	C19	1.393985
C19	C22	1.385822
C19	H43	1.081872
C20	C23	1.387229
C20	H44	1.081948
C21	H45	1.081558
C21	C25	1.389346
C22	H46	1.081831
C22	C24	1.388162
C23	C24	1.387881
C23	H47	1.081889
C24	H48	1.082196

Solvation input


CPCM Dielectric	-0.02987274Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32175826	Eh
Nuclear Repulsion	2473.19448608	Eh
Electronic Energy	-4329.51624434	Eh
One Electron Energy	-7458.60922224	Eh
Two Electron Energy	3129.09297790	Eh
Potential Energy	-3706.93814115	Eh
Kinetic Energy	1850.61638288	Eh
Virial Ratio	2.00308296
Dispersion correction	-0.026035636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.31368	-73.60221	2.71147
y	26.50746	-28.16352	-1.65605
z	6.96846	-6.72543	0.24304
μ [Debye]			8.09939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32175826	Eh
Final Single Point Energy	-1856.3477939
CPCM Dielectric	-0.02987274	Eh
Nuclear Repulsion	2473.19448608	Eh
Dispersion correction	-0.026035636	Eh

Report data

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