orbencarb_CONF99_water

Title:	orbencarb_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367170
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_CONF99_water
Cl	-3.422829	-1.443618	-1.301572
S	0.773888	-1.088527	1.001794
O	1.106169	0.385982	-1.155458
N	2.844996	0.425168	0.296080
C	3.645048	1.232828	-0.625995
C	3.488942	-0.088881	1.499988
C	1.631856	0.028737	-0.113603
C	4.274240	0.450700	-1.766298
C	4.247318	-1.389948	1.308213
C	-0.807958	-1.210413	0.148515
C	-1.730198	-0.025127	0.273400
C	-2.970325	-0.051726	-0.365762
C	-1.425828	1.115127	1.009873
C	-3.870930	0.997751	-0.281266
C	-2.314838	2.175605	1.108849
C	-3.539669	2.119652	0.462991
H	3.022951	2.036439	-1.019941
H	4.422111	1.709661	-0.030098
H	4.168682	0.687355	1.849857
H	2.742763	-0.193315	2.289419
H	3.526178	-0.042582	-2.385858
H	4.834788	1.132474	-2.406916
H	4.968896	-0.306122	-1.402978
H	3.608059	-2.178172	0.909938
H	5.095483	-1.265619	0.636050
H	4.634232	-1.728791	2.269646
H	-1.277317	-2.095189	0.585789
H	-0.622116	-1.452049	-0.898104
H	-0.478039	1.176695	1.528458
H	-4.822989	0.939572	-0.791402
H	-2.044475	3.045383	1.692449
H	-4.239477	2.941540	0.533543

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	1.737200
S2	C7	1.796802
S2	C10	1.801438
O3	C7	1.220423
N4	C7	1.340413
N4	C5	1.463769
N4	C6	1.458872
C5	H18	1.089169
C5	C8	1.519177
C5	H17	1.089949
C6	C9	1.518120
C6	H20	1.091279
C6	H19	1.089494
C8	H21	1.089394
C8	H22	1.090606
C8	H23	1.089646
C9	H26	1.090353
C9	H24	1.090217
C9	H25	1.089332
C10	H27	1.092856
C10	C11	1.506992
C10	H28	1.090108
C11	C12	1.395403
C11	C13	1.391119
C12	C14	1.385507
C13	H29	1.082139
C13	C15	1.387353
C14	H30	1.081684
C14	C16	1.386475
C15	H31	1.081757
C15	C16	1.385812
C16	H32	1.081762

Solvation input


CPCM Dielectric	-0.02558404Eh
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	-1455.38846324	Eh
Nuclear Repulsion	1335.40323751	Eh
Electronic Energy	-2790.79170075	Eh
One Electron Energy	-4650.25929058	Eh
Two Electron Energy	1859.46758983	Eh
Potential Energy	-2906.71939693	Eh
Kinetic Energy	1451.33093369	Eh
Virial Ratio	2.00279573
Dispersion correction	-0.014398197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.63656	-29.07731	1.55925
y	6.38729	-5.87199	0.51530
z	4.48601	-2.99703	1.48898
μ [Debye]			5.63445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38846324	Eh
Final Single Point Energy	-1455.40286144
CPCM Dielectric	-0.02558404	Eh
Nuclear Repulsion	1335.40323751	Eh
Dispersion correction	-0.014398197	Eh

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