thenylchlor_CONF3_gas

Title:	thenylchlor_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365799
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_CONF3_gas
Cl	3.865876	-0.853837	0.004767
S	-2.436203	-2.305854	0.057107
O	-2.202656	1.373999	1.127919
O	1.020514	-2.970400	0.368437
N	0.674526	-0.741931	0.536854
C	0.821118	0.560101	-0.017002
C	-0.426244	-0.938895	1.479622
C	1.429629	1.552312	0.761783
C	0.311165	0.848498	-1.287851
C	-1.756891	-0.918969	0.810182
C	1.325108	-1.838930	0.060993
C	1.536321	2.835291	0.241910
C	0.453522	2.144928	-1.777755
C	1.946176	1.265062	2.139710
C	-0.395062	-0.158847	-2.152006
C	-2.541690	0.181817	0.600668
C	1.056795	3.132651	-1.022597
C	2.499435	-1.593300	-0.874920
C	-3.695722	-0.096477	-0.186953
C	-3.753898	-1.406949	-0.550051
C	-2.588500	2.525473	0.415954
H	-0.391162	-0.139878	2.219040
H	-0.257581	-1.873975	2.009545
H	2.014594	3.606723	0.832691
H	0.078434	2.375930	-2.767960
H	1.155033	1.371067	2.885662
H	2.350710	0.259277	2.226910
H	2.734528	1.966377	2.409264
H	-0.285755	-1.187809	-1.821847
H	-1.468122	0.040696	-2.172775
H	-0.036810	-0.099514	-3.180538
H	1.159265	4.133992	-1.420101
H	2.830604	-2.555238	-1.255876
H	2.255843	-0.937550	-1.708244
H	-4.449176	0.627809	-0.460069
H	-4.526464	-1.887679	-1.128508
H	-3.666163	2.707397	0.476716
H	-2.293442	2.471511	-0.635493
H	-2.070588	3.365457	0.873712

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	1.785446
S2	C10	1.718149
S2	C20	1.706749
O3	C21	1.407715
O3	C16	1.346936
O4	C11	1.211414
N5	C11	1.361289
N5	C6	1.422509
N5	C7	1.462635
C6	C9	1.399386
C6	C8	1.400455
C7	H22	1.089219
C7	C10	1.489687
C7	H23	1.087952
C8	C14	1.499339
C8	C12	1.388411
C9	C13	1.393199
C9	C15	1.503418
C10	C16	1.368041
C11	C18	1.521615
C12	C17	1.384683
C12	H24	1.082993
C13	H25	1.083771
C13	C17	1.381955
C14	H26	1.092515
C14	H28	1.089037
C14	H27	1.087591
C15	H31	1.090753
C15	H29	1.086147
C15	H30	1.091653
C16	C19	1.424635
C17	H32	1.082217
C18	H33	1.086336
C18	H34	1.088014
C19	H35	1.080220
C19	C20	1.361088
C20	H36	1.078226
C21	H37	1.094599
C21	H39	1.087818
C21	H38	1.093395

Total SCF energy

	Value	Units
Total Energy	-1684.21772423	Eh
Nuclear Repulsion	2104.38282675	Eh
Electronic Energy	-3788.60055099	Eh
One Electron Energy	-6493.60581996	Eh
Two Electron Energy	2705.00526897	Eh
Potential Energy	-3363.50787014	Eh
Kinetic Energy	1679.29014590	Eh
Virial Ratio	2.00293432
Dispersion correction	-0.026847468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.65883	8.78120	-0.87763
y	15.92037	-14.31700	1.60338
z	-3.13560	2.40056	-0.73504
μ [Debye]			5.00762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21772423	Eh
Final Single Point Energy	-1684.2445717
Nuclear Repulsion	2104.38282675	Eh
Dispersion correction	-0.026847468	Eh

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