thenylchlor_CONF12_gas

Title:	thenylchlor_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365805
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_CONF12_gas
Cl	3.854910	-1.123839	-0.345633
S	-2.546965	0.206984	-1.208996
O	-2.073138	-0.579133	2.511216
O	1.335493	-2.395471	1.668614
N	0.572011	-0.867863	0.178221
C	0.782987	0.290597	-0.619049
C	-0.733731	-1.522606	0.067635
C	0.649018	1.561509	-0.052061
C	1.040314	0.129761	-1.985555
C	-1.866370	-0.560701	0.168262
C	1.514467	-1.398909	1.005245
C	0.802012	2.673489	-0.873774
C	1.179299	1.265352	-2.772849
C	0.355297	1.779904	1.404513
C	1.141009	-1.226059	-2.620286
C	-2.478296	-0.123172	1.312387
C	1.063319	2.530476	-2.223279
C	2.853466	-0.678066	1.064654
C	-3.508218	0.829028	1.068487
C	-3.647353	1.093330	-0.260585
C	-2.794862	-0.169629	3.645075
H	-0.800908	-2.257013	0.867974
H	-0.789402	-2.077930	-0.872554
H	0.703765	3.663426	-0.444438
H	1.385453	1.153402	-3.830206
H	0.166447	0.859087	1.948897
H	1.184267	2.295201	1.895223
H	-0.526637	2.410667	1.521255
H	1.775578	-1.189102	-3.504753
H	1.558675	-1.972995	-1.948852
H	0.160504	-1.581504	-2.946752
H	1.176833	3.405721	-2.849439
H	2.769528	0.405766	1.075122
H	3.374375	-1.013057	1.957678
H	-4.120861	1.292174	1.827830
H	-4.353144	1.766468	-0.719952
H	-2.738670	0.912518	3.801196
H	-2.340775	-0.665046	4.500122
H	-3.848119	-0.462272	3.591902

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	1.786201
S2	C20	1.701748
S2	C10	1.717379
O3	C16	1.345082
O3	C21	1.405068
O4	C11	1.210465
N5	C6	1.422034
N5	C11	1.361691
N5	C7	1.464882
C6	C8	1.398085
C6	C9	1.399794
C7	H22	1.088306
C7	C10	1.489382
C7	H23	1.093361
C8	C12	1.391086
C8	C14	1.501858
C9	C15	1.500424
C9	C13	1.388782
C10	C16	1.369272
C11	C18	1.521861
C12	H24	1.083493
C12	C17	1.381991
C13	H25	1.083068
C13	C17	1.384203
C14	H28	1.090550
C14	H26	1.086242
C14	H27	1.092483
C15	H30	1.087742
C15	H29	1.089186
C15	H31	1.092845
C16	C19	1.423696
C17	H32	1.082135
C18	H34	1.086764
C18	H33	1.087128
C19	C20	1.362221
C19	H35	1.080017
C20	H36	1.078088
C21	H38	1.087538
C21	H39	1.094449
C21	H37	1.094794

Total SCF energy

	Value	Units
Total Energy	-1684.21661333	Eh
Nuclear Repulsion	2086.13793264	Eh
Electronic Energy	-3770.35454597	Eh
One Electron Energy	-6457.28112866	Eh
Two Electron Energy	2686.92658268	Eh
Potential Energy	-3363.50725533	Eh
Kinetic Energy	1679.29064200	Eh
Virial Ratio	2.00293336
Dispersion correction	-0.025436527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14695	9.00856	-1.13839
y	8.36309	-6.83318	1.52992
z	5.86735	-5.72883	0.13852
μ [Debye]			4.85994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21661333	Eh
Final Single Point Energy	-1684.24204986
Nuclear Repulsion	2086.13793264	Eh
Dispersion correction	-0.025436527	Eh

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