esprocarb_CONF31_water

Title:	esprocarb_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367965
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF31_water
S	-0.510609	1.813602	-0.041989
O	0.584482	-0.052723	-1.551091
N	1.808923	0.549712	0.260896
C	2.929925	-0.351775	-0.065199
C	2.538800	-1.835743	0.044785
C	3.619228	0.016973	-1.374864
C	3.771245	-2.721482	-0.108394
C	1.846859	-2.128276	1.372041
C	1.978099	1.398629	1.433069
C	0.739646	0.615783	-0.540451
C	2.739777	2.676826	1.129870
C	-1.890565	1.356837	-1.136497
C	-2.798847	0.333067	-0.524688
C	-3.946682	0.735981	0.153461
C	-2.513579	-1.029001	-0.607307
C	-4.792650	-0.198562	0.735985
C	-3.357022	-1.964054	-0.024846
C	-4.499610	-1.552656	0.649852
H	3.654727	-0.166598	0.732027
H	1.849548	-2.083660	-0.766351
H	3.756919	1.096515	-1.446757
H	4.609642	-0.434142	-1.413868
H	3.069970	-0.317031	-2.253737
H	4.218550	-2.646415	-1.099594
H	4.539168	-2.465236	0.625787
H	3.506345	-3.768777	0.045417
H	2.499608	-1.894177	2.217245
H	0.923800	-1.560134	1.496266
H	1.586583	-3.185444	1.443263
H	1.006453	1.624186	1.873823
H	2.504625	0.814140	2.187363
H	3.744724	2.463086	0.764172
H	2.225086	3.276194	0.377846
H	2.835145	3.279679	2.033081
H	-1.487124	1.035015	-2.094367
H	-2.424621	2.290885	-1.307791
H	-4.183152	1.791340	0.223570
H	-1.629059	-1.363403	-1.133416
H	-5.682309	0.132577	1.256135
H	-3.122211	-3.017962	-0.101007
H	-5.158261	-2.282981	1.101454

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.801769
S1	C12	1.819577
O2	C10	1.221626
N3	C9	1.457145
N3	C4	1.475013
N3	C10	1.337862
C4	C5	1.538583
C4	H19	1.093251
C4	C6	1.525233
C5	C8	1.525112
C5	C7	1.525424
C5	H20	1.092919
C6	H23	1.088881
C6	H21	1.090660
C6	H22	1.089011
C7	H24	1.090043
C7	H26	1.091172
C7	H25	1.092881
C8	H27	1.093276
C8	H28	1.090988
C8	H29	1.091064
C9	C11	1.518509
C9	H31	1.089870
C9	H30	1.090521
C11	H32	1.090568
C11	H34	1.090099
C11	H33	1.090729
C12	C13	1.499130
C12	H35	1.088048
C12	H36	1.089497
C13	C14	1.392749
C13	C15	1.394071
C14	H37	1.083797
C14	C16	1.388656
C15	H38	1.082123
C15	C17	1.387437
C16	H39	1.082452
C16	C18	1.388115
C17	C18	1.389235
C17	H40	1.082432
C18	H41	1.082192

Solvation input


CPCM Dielectric	-0.02343204Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72511234	Eh
Nuclear Repulsion	1502.23921218	Eh
Electronic Energy	-2615.96432452	Eh
One Electron Energy	-4505.18233934	Eh
Two Electron Energy	1889.21801481	Eh
Potential Energy	-2223.38008929	Eh
Kinetic Energy	1109.65497695	Eh
Virial Ratio	2.00366793
Dispersion correction	-0.020139342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65369	-20.81054	0.84316
y	-7.11747	7.49252	0.37504
z	4.77548	-3.49325	1.28222
μ [Debye]			4.01545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72511234	Eh
Final Single Point Energy	-1113.74525169
CPCM Dielectric	-0.02343204	Eh
Nuclear Repulsion	1502.23921218	Eh
Dispersion correction	-0.020139342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License