thenylchlor_CONF65_gas

Title:	thenylchlor_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365789
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_CONF65_gas
Cl	3.809426	-0.842842	0.772334
S	-2.365962	1.345434	-0.376207
O	-2.651337	-1.705867	1.954351
O	0.682146	-2.130099	1.625039
N	0.617247	-0.073151	0.674531
C	1.025598	0.799327	-0.371943
C	-0.515575	0.351482	1.497951
C	1.767853	1.942530	-0.051715
C	0.636348	0.530744	-1.690539
C	-1.837295	0.220820	0.816730
C	1.138730	-1.318760	0.850228
C	2.126780	2.807831	-1.077779
C	1.019616	1.421789	-2.687064
C	2.166893	2.262857	1.358285
C	-0.149632	-0.692880	-2.068213
C	-2.780114	-0.750849	1.010713
C	1.757836	2.551830	-2.386687
C	2.391096	-1.657053	0.053548
C	-3.917355	-0.607338	0.162698
C	-3.819911	0.484923	-0.637831
C	-2.566741	-3.030859	1.472072
H	-0.342735	1.386608	1.797139
H	-0.524448	-0.249241	2.405273
H	2.708550	3.691122	-0.844624
H	0.724205	1.227554	-3.710870
H	1.407706	2.872156	1.854665
H	2.320099	1.369807	1.959657
H	3.093363	2.835182	1.374184
H	0.508200	-1.504894	-2.389894
H	-0.767054	-1.070987	-1.256306
H	-0.812401	-0.475414	-2.904524
H	2.045022	3.236508	-3.173845
H	2.554558	-2.728873	0.123895
H	2.345853	-1.361401	-0.990889
H	-4.771150	-1.269506	0.174721
H	-4.540685	0.836854	-1.358410
H	-2.412781	-3.673117	2.336147
H	-1.722664	-3.158467	0.791497
H	-3.485155	-3.341899	0.964154

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	1.786408
S2	C20	1.709647
S2	C10	1.722598
O3	C21	1.412570
O3	C16	1.348739
O4	C11	1.211227
N5	C11	1.361747
N5	C6	1.422349
N5	C7	1.463427
C6	C9	1.400838
C6	C8	1.400143
C7	H22	1.091271
C7	C10	1.492675
C7	H23	1.088200
C8	C14	1.499981
C8	C12	1.389382
C9	C13	1.390654
C9	C15	1.502550
C10	C16	1.367727
C11	C18	1.522354
C12	H24	1.083061
C12	C17	1.383798
C13	C17	1.382819
C13	H25	1.083131
C14	H27	1.087501
C14	H28	1.089108
C14	H26	1.092705
C15	H31	1.089023
C15	H30	1.087827
C15	H29	1.093430
C16	C19	1.425848
C17	H32	1.082071
C18	H33	1.086493
C18	H34	1.086419
C19	C20	1.357710
C19	H35	1.080545
C20	H36	1.078241
C21	H39	1.094628
C21	H37	1.087577
C21	H38	1.091756

Total SCF energy

	Value	Units
Total Energy	-1684.21571025	Eh
Nuclear Repulsion	2075.76808904	Eh
Electronic Energy	-3759.98379929	Eh
One Electron Energy	-6436.45658425	Eh
Two Electron Energy	2676.47278496	Eh
Potential Energy	-3363.50132694	Eh
Kinetic Energy	1679.28561669	Eh
Virial Ratio	2.00293583
Dispersion correction	-0.025123031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.40540	6.96331	-0.44209
y	-0.89743	1.29702	0.39959
z	-5.27994	4.02480	-1.25514
μ [Debye]			3.53162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21571025	Eh
Final Single Point Energy	-1684.24083328
Nuclear Repulsion	2075.76808904	Eh
Dispersion correction	-0.025123031	Eh

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