orbencarb_CONF14_water

Title:	orbencarb_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367201
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_CONF14_water
Cl	-2.662853	-1.897516	-0.503733
S	0.563625	-1.054516	0.229071
O	1.467279	1.364827	0.783225
N	2.750460	0.169129	-0.645801
C	3.775016	1.213325	-0.654142
C	3.047560	-1.092624	-1.311938
C	1.685641	0.342051	0.152719
C	4.665985	1.232028	0.575896
C	3.807324	-2.092318	-0.458387
C	-0.734750	-0.378094	1.306226
C	-1.759819	0.421103	0.566429
C	-2.688695	-0.176933	-0.283608
C	-1.826693	1.804075	0.715814
C	-3.645700	0.559459	-0.962302
C	-2.776582	2.558200	0.043775
C	-3.685922	1.935835	-0.797767
H	4.379288	1.051872	-1.545650
H	3.291654	2.181708	-0.782870
H	2.118799	-1.532018	-1.679417
H	3.623652	-0.853556	-2.205348
H	5.212713	0.297537	0.693631
H	5.399086	2.033415	0.478639
H	4.099760	1.413450	1.488160
H	3.282445	-2.310911	0.471666
H	3.917316	-3.028330	-1.006458
H	4.806442	-1.734515	-0.212416
H	-0.272460	0.210171	2.096091
H	-1.178523	-1.253639	1.780783
H	-1.125756	2.293602	1.378804
H	-4.355052	0.064785	-1.611641
H	-2.805838	3.630735	0.179452
H	-4.431564	2.514231	-1.326229

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	1.734799
S2	C7	1.793084
S2	C10	1.817577
O3	C7	1.221184
N4	C7	1.342153
N4	C5	1.462918
N4	C6	1.457404
C5	H17	1.089035
C5	H18	1.089943
C5	C8	1.518937
C6	H20	1.089595
C6	H19	1.091194
C6	C9	1.518282
C8	H22	1.090466
C8	H21	1.089058
C8	H23	1.088922
C9	H25	1.090229
C9	H26	1.089386
C9	H24	1.090082
C10	C11	1.495587
C10	H27	1.087959
C10	H28	1.090283
C11	C12	1.393923
C11	C13	1.392623
C12	C14	1.385192
C13	H29	1.081899
C13	C15	1.386589
C14	C16	1.386759
C14	H30	1.081445
C15	H31	1.081478
C15	C16	1.386517
C16	H32	1.081571

Solvation input


CPCM Dielectric	-0.02324903Eh
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	-1455.38937507	Eh
Nuclear Repulsion	1347.80934333	Eh
Electronic Energy	-2803.19871840	Eh
One Electron Energy	-4675.25702113	Eh
Two Electron Energy	1872.05830273	Eh
Potential Energy	-2906.74289422	Eh
Kinetic Energy	1451.35351915	Eh
Virial Ratio	2.00278075
Dispersion correction	-0.014243410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.41140	-26.49829	0.91311
y	7.05062	-7.17350	-0.12287
z	0.15973	-0.88404	-0.72431
μ [Debye]			2.97888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38937507	Eh
Final Single Point Energy	-1455.40361848
CPCM Dielectric	-0.02324903	Eh
Nuclear Repulsion	1347.80934333	Eh
Dispersion correction	-0.014243410	Eh

Report data

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