esprocarb_CONF114_water

Title:	esprocarb_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367987
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_CONF114_water
S	-0.447786	2.078410	0.101168
O	0.316635	0.217487	1.785945
N	1.729232	0.536592	0.031422
C	2.563231	-0.617222	0.412119
C	2.213387	-1.893053	-0.382188
C	4.048764	-0.285931	0.382027
C	0.759008	-2.316398	-0.197588
C	2.553136	-1.848078	-1.868825
C	2.098917	1.341755	-1.129220
C	0.625156	0.792369	0.753739
C	2.756913	2.666279	-0.778617
C	-1.991685	1.650683	0.964036
C	-2.572436	0.349595	0.494596
C	-3.040628	0.218561	-0.812340
C	-2.640861	-0.750807	1.343318
C	-3.552874	-0.988039	-1.262964
C	-3.149134	-1.963118	0.892211
C	-3.602066	-2.087181	-0.412912
H	2.323534	-0.833316	1.452305
H	2.839602	-2.669663	0.071313
H	4.610770	-1.159788	0.712938
H	4.423440	-0.018026	-0.605284
H	4.282250	0.530713	1.064866
H	0.066211	-1.598060	-0.642421
H	0.581474	-3.274166	-0.689693
H	0.494914	-2.437165	0.853332
H	1.889409	-1.179236	-2.419669
H	3.581333	-1.536670	-2.057890
H	2.434486	-2.841588	-2.304552
H	2.781170	0.757970	-1.740133
H	1.219317	1.503028	-1.755743
H	2.998452	3.206352	-1.694511
H	2.109880	3.307226	-0.179254
H	3.683691	2.514116	-0.226154
H	-2.653999	2.484157	0.723795
H	-1.833654	1.665580	2.040684
H	-3.000953	1.067495	-1.485016
H	-2.293510	-0.663553	2.364874
H	-3.914932	-1.071850	-2.279503
H	-3.186450	-2.811378	1.563442
H	-3.995252	-3.031416	-0.766493

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	C12	1.819647
S1	C10	1.797486
O2	C10	1.221116
N3	C9	1.460152
N3	C4	1.473693
N3	C10	1.343930
C4	C6	1.522323
C4	H19	1.089100
C4	C5	1.543068
C5	C7	1.525948
C5	H20	1.095870
C5	C8	1.525628
C6	H22	1.089467
C6	H21	1.090403
C6	H23	1.089813
C7	H26	1.090304
C7	H24	1.092636
C7	H25	1.091332
C8	H29	1.091329
C8	H28	1.090830
C8	H27	1.091473
C9	C11	1.519949
C9	H30	1.086043
C9	H31	1.091896
C11	H34	1.089627
C11	H33	1.090276
C11	H32	1.090359
C12	H35	1.091354
C12	H36	1.088286
C12	C13	1.500159
C13	C14	1.394437
C13	C15	1.391365
C14	H37	1.083862
C14	C16	1.386125
C15	H38	1.082517
C15	C17	1.389797
C16	C18	1.390367
C16	H39	1.082341
C17	C18	1.387042
C17	H40	1.082353
C18	H41	1.082217

Solvation input


CPCM Dielectric	-0.02500669Eh
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	-1113.72443814	Eh
Nuclear Repulsion	1544.61884981	Eh
Electronic Energy	-2658.34328795	Eh
One Electron Energy	-4590.23634664	Eh
Two Electron Energy	1931.89305869	Eh
Potential Energy	-2223.37210044	Eh
Kinetic Energy	1109.64766230	Eh
Virial Ratio	2.00367394
Dispersion correction	-0.022106670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.32156	-17.38844	0.93312
y	-7.69558	7.74270	0.04711
z	-7.88248	6.53868	-1.34379
μ [Debye]			4.16011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72443814	Eh
Final Single Point Energy	-1113.74654481
CPCM Dielectric	-0.02500669	Eh
Nuclear Repulsion	1544.61884981	Eh
Dispersion correction	-0.022106670	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License