orbencarb_CONF91_water

Title:	orbencarb_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367171
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF91_water
Cl	-3.586595	-1.523141	-0.902943
S	0.825610	-1.278166	0.963945
O	1.189711	-0.190489	-1.407819
N	3.057078	-0.341671	-0.127150
C	3.880297	0.262884	-1.172882
C	3.643841	-0.523759	1.196829
C	1.746394	-0.497436	-0.366520
C	3.899193	1.781371	-1.164823
C	3.418500	0.635908	2.153258
C	-0.814635	-1.338430	0.221486
C	-1.601254	-0.053110	0.217874
C	-2.903977	-0.050969	-0.281970
C	-1.108339	1.155575	0.698459
C	-3.689366	1.090204	-0.299562
C	-1.878908	2.309315	0.689496
C	-3.171538	2.278858	0.190980
H	4.890802	-0.123923	-1.041979
H	3.535065	-0.101526	-2.138871
H	3.275732	-1.454173	1.634199
H	4.711708	-0.680944	1.050292
H	2.895212	2.197641	-1.248842
H	4.360685	2.178490	-0.261805
H	4.480060	2.140014	-2.015165
H	3.905918	1.545546	1.806191
H	2.358695	0.849472	2.293617
H	3.837376	0.387756	3.128821
H	-1.340045	-2.091855	0.813527
H	-0.731222	-1.748606	-0.785218
H	-0.105295	1.199133	1.103063
H	-4.696411	1.050649	-0.692270
H	-1.463695	3.231292	1.073680
H	-3.780569	3.172665	0.180556

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	C12	1.737488
S2	C7	1.796530
S2	C10	1.801466
O3	C7	1.220007
N4	C7	1.341437
N4	C6	1.459578
N4	C5	1.461756
C5	H17	1.089897
C5	H18	1.088630
C5	C8	1.518626
C6	H20	1.089275
C6	H19	1.092001
C6	C9	1.519988
C8	H22	1.089091
C8	H23	1.090464
C8	H21	1.090100
C9	H26	1.090303
C9	H24	1.088794
C9	H25	1.090182
C10	C11	1.506927
C10	H27	1.092803
C10	H28	1.090255
C11	C12	1.395326
C11	C13	1.390988
C12	C14	1.385432
C13	C15	1.387434
C13	H29	1.082450
C14	H30	1.081630
C14	C16	1.386245
C15	H31	1.081684
C15	C16	1.385763
C16	H32	1.081628

Solvation input


CPCM Dielectric	-0.02564255Eh
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	-1455.38816609	Eh
Nuclear Repulsion	1341.72976267	Eh
Electronic Energy	-2797.11792876	Eh
One Electron Energy	-4662.80116328	Eh
Two Electron Energy	1865.68323452	Eh
Potential Energy	-2906.72067918	Eh
Kinetic Energy	1451.33251309	Eh
Virial Ratio	2.00279443
Dispersion correction	-0.014714034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.10066	-27.44116	1.65950
y	13.43473	-12.75934	0.67538
z	5.51877	-4.18781	1.33095
μ [Debye]			5.67312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38816609	Eh
Final Single Point Energy	-1455.40288012
CPCM Dielectric	-0.02564255	Eh
Nuclear Repulsion	1341.72976267	Eh
Dispersion correction	-0.014714034	Eh

Report data

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