thenylchlor_CONF26_octanol

Title:	thenylchlor_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365783
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF26_octanol
Cl	4.174698	-2.024218	0.425159
S	-2.181600	-1.589738	1.820408
O	-2.547307	1.035992	-0.955295
O	1.425068	-2.807638	0.073395
N	0.491929	-0.802437	-0.409796
C	0.623970	0.607119	-0.580706
C	-0.843327	-1.362156	-0.643888
C	0.509585	1.460112	0.520113
C	0.793386	1.104911	-1.881176
C	-1.865981	-0.838540	0.305076
C	1.528691	-1.606021	-0.078008
C	0.541489	2.835715	0.291006
C	0.815498	2.481349	-2.066470
C	0.359061	0.971426	1.930444
C	0.951149	0.185160	-3.055082
C	-2.625072	0.294124	0.163275
C	0.680446	3.343253	-0.987562
C	2.858127	-0.880428	0.091097
C	-3.454632	0.558560	1.293023
C	-3.304797	-0.384084	2.263479
C	-3.113733	2.331754	-0.930010
H	-0.770813	-2.446778	-0.587099
H	-1.149401	-1.129718	-1.665972
H	0.452439	3.512410	1.132881
H	0.944633	2.882068	-3.064599
H	1.074157	1.474902	2.583136
H	-0.636526	1.198956	2.316848
H	0.511282	-0.098845	2.037883
H	1.669281	-0.613544	-2.863786
H	0.007423	-0.292555	-3.328685
H	1.294717	0.735369	-3.930404
H	0.696454	4.414346	-1.145367
H	3.117045	-0.323479	-0.808983
H	2.815321	-0.172540	0.918337
H	-4.131977	1.395941	1.382005
H	-3.819672	-0.432418	3.211302
H	-2.836486	2.810533	-1.867208
H	-2.727682	2.933708	-0.103123
H	-4.205200	2.300307	-0.867185

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	C18	1.775729
S2	C10	1.720507
S2	C20	1.706307
O3	C21	1.414382
O3	C16	1.344475
O4	C11	1.215543
N5	C6	1.426006
N5	C11	1.353036
N5	C7	1.466626
C6	C8	1.397313
C6	C9	1.402755
C7	H22	1.088526
C7	H23	1.091954
C7	C10	1.490143
C8	C12	1.394916
C8	C14	1.500168
C9	C13	1.389030
C9	C15	1.499629
C10	C16	1.370859
C11	C18	1.523969
C12	C17	1.382621
C12	H24	1.083789
C13	H25	1.083288
C13	C17	1.387501
C14	H27	1.091912
C14	H26	1.091264
C14	H28	1.086368
C15	H29	1.090979
C15	H31	1.089476
C15	H30	1.092561
C16	C19	1.426333
C17	H32	1.082774
C18	H34	1.089616
C18	H33	1.089667
C19	H35	1.080704
C19	C20	1.361181
C20	H36	1.079723
C21	H38	1.093218
C21	H37	1.088318
C21	H39	1.093726

Solvation input


CPCM Dielectric	-0.03026850Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.24276379	Eh
Nuclear Repulsion	2067.63280896	Eh
Electronic Energy	-3751.87557274	Eh
One Electron Energy	-6420.37043870	Eh
Two Electron Energy	2668.49486596	Eh
Potential Energy	-3363.45346298	Eh
Kinetic Energy	1679.21069919	Eh
Virial Ratio	2.00299668
Dispersion correction	-0.025599856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.41930	10.70476	-1.71454
y	20.27149	-16.87601	3.39549
z	-7.18781	6.79927	-0.38853
μ [Debye]			9.71883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24276379	Eh
Final Single Point Energy	-1684.26836364
CPCM Dielectric	-0.0302685	Eh
Nuclear Repulsion	2067.63280896	Eh
Dispersion correction	-0.025599856	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License