thenylchlor_CONF42_gas

Title:	thenylchlor_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365793
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_CONF42_gas
Cl	4.115835	-1.339682	1.406293
S	-2.724521	0.376672	-1.167446
O	-1.958669	-0.685641	2.434386
O	1.412017	-2.337518	1.207803
N	0.505569	-0.769200	-0.156072
C	0.681516	0.387644	-0.963220
C	-0.804337	-1.420692	-0.177993
C	0.545796	1.659958	-0.402393
C	0.950742	0.220851	-2.328578
C	-1.929851	-0.482596	0.090831
C	1.524304	-1.323063	0.567271
C	0.693867	2.767979	-1.232197
C	1.084367	1.350763	-3.124000
C	0.249114	1.881208	1.052335
C	1.097703	-1.144479	-2.935192
C	-2.460014	-0.148717	1.308740
C	0.956600	2.618734	-2.580225
C	2.834647	-0.540161	0.489455
C	-3.519403	0.798576	1.217321
C	-3.763737	1.162550	-0.072307
C	-2.607997	-0.388653	3.645422
H	-0.789274	-2.204785	0.576891
H	-0.952262	-1.917102	-1.141493
H	0.594955	3.760156	-0.808487
H	1.297388	1.235175	-4.179497
H	0.996598	2.537376	1.502323
H	-0.720156	2.368227	1.169665
H	0.218556	0.960833	1.628610
H	1.682944	-1.819433	-2.310771
H	0.127999	-1.620719	-3.095171
H	1.585951	-1.085721	-3.906796
H	1.067628	3.491149	-3.210722
H	3.163925	-0.434356	-0.544478
H	2.707339	0.466124	0.887952
H	-4.078727	1.189998	2.054176
H	-4.511255	1.856036	-0.422183
H	-2.562470	0.678152	3.887294
H	-2.085290	-0.940252	4.423164
H	-3.656354	-0.702629	3.638812

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	1.766711
S2	C20	1.702029
S2	C10	1.718459
O3	C16	1.344140
O3	C21	1.405858
O4	C11	1.204993
N5	C6	1.421525
N5	C11	1.366679
N5	C7	1.463139
C6	C8	1.397043
C6	C9	1.401608
C7	H22	1.088521
C7	C10	1.489655
C7	H23	1.093909
C8	C12	1.392196
C8	C14	1.501068
C9	C15	1.501234
C9	C13	1.388255
C10	C16	1.369617
C11	C18	1.528394
C12	H24	1.083388
C12	C17	1.381478
C13	H25	1.082965
C13	C17	1.385556
C14	H27	1.091072
C14	H28	1.086332
C14	H26	1.091686
C15	H31	1.088969
C15	H29	1.089941
C15	H30	1.092119
C16	C19	1.424088
C17	H32	1.082110
C18	H33	1.090246
C18	H34	1.089778
C19	H35	1.079991
C19	C20	1.362100
C20	H36	1.078016
C21	H38	1.087367
C21	H39	1.094384
C21	H37	1.094828

Total SCF energy

	Value	Units
Total Energy	-1684.21634887	Eh
Nuclear Repulsion	2051.18182985	Eh
Electronic Energy	-3735.39817872	Eh
One Electron Energy	-6387.19377438	Eh
Two Electron Energy	2651.79559566	Eh
Potential Energy	-3363.49934455	Eh
Kinetic Energy	1679.28299568	Eh
Virial Ratio	2.00293777
Dispersion correction	-0.024242922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.86790	9.47936	-1.38854
y	8.96753	-7.35458	1.61295
z	-1.81762	1.27982	-0.53780
μ [Debye]			5.57973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21634887	Eh
Final Single Point Energy	-1684.2405918
Nuclear Repulsion	2051.18182985	Eh
Dispersion correction	-0.024242922	Eh

Report data

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