thenylchlor_CONF25_gas

Title:	thenylchlor_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365801
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_CONF25_gas
Cl	4.204583	-1.940154	0.356214
S	-2.203126	-1.577602	1.806219
O	-2.527754	0.991781	-1.023752
O	1.462871	-2.780123	0.029471
N	0.480980	-0.787826	-0.424155
C	0.591190	0.624567	-0.555107
C	-0.835773	-1.388073	-0.643943
C	0.518839	1.442937	0.575907
C	0.727776	1.171190	-1.838024
C	-1.870835	-0.853633	0.283840
C	1.545424	-1.585618	-0.109551
C	0.592903	2.823051	0.398274
C	0.794516	2.551105	-1.973226
C	0.360897	0.906655	1.968983
C	0.794968	0.295592	-3.054023
C	-2.612547	0.284918	0.116889
C	0.725192	3.375222	-0.861499
C	2.866143	-0.831557	0.039279
C	-3.434047	0.585422	1.241480
C	-3.303305	-0.344854	2.227256
C	-2.919393	2.342347	-0.982649
H	-0.722503	-2.464950	-0.535587
H	-1.150382	-1.205918	-1.673352
H	0.546933	3.468219	1.267611
H	0.910082	2.983807	-2.959382
H	-0.656941	1.068647	2.328012
H	0.555292	-0.159043	2.049446
H	1.032089	1.422925	2.656062
H	-0.195819	-0.066553	-3.333595
H	1.188037	0.845665	-3.907573
H	1.425395	-0.580294	-2.905076
H	0.784366	4.449466	-0.979262
H	3.092955	-0.265282	-0.864348
H	2.815185	-0.115005	0.858732
H	-4.096287	1.435375	1.316333
H	-3.823169	-0.370458	3.171435
H	-2.630860	2.780390	-1.935398
H	-2.411167	2.889281	-0.183927
H	-4.001573	2.454022	-0.862383

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	1.766595
S2	C10	1.718193
S2	C20	1.705091
O3	C16	1.344584
O3	C21	1.406805
O4	C11	1.205398
N5	C7	1.463708
N5	C6	1.422726
N5	C11	1.366927
C6	C8	1.397912
C6	C9	1.401188
C7	H22	1.088226
C7	H23	1.091715
C7	C10	1.489215
C8	C12	1.393468
C8	C14	1.501068
C9	C13	1.388128
C9	C15	1.499947
C10	C16	1.369054
C11	C18	1.528089
C12	C17	1.381818
C12	H24	1.083560
C13	H25	1.083093
C13	C17	1.385609
C14	H26	1.091392
C14	H28	1.090464
C14	H27	1.086267
C15	H31	1.089403
C15	H30	1.088867
C15	H29	1.091315
C16	C19	1.424735
C17	H32	1.082298
C18	H34	1.089746
C18	H33	1.090254
C19	H35	1.080086
C19	C20	1.361713
C20	H36	1.078141
C21	H38	1.093338
C21	H37	1.087595
C21	H39	1.094554

Total SCF energy

	Value	Units
Total Energy	-1684.21694838	Eh
Nuclear Repulsion	2074.66675207	Eh
Electronic Energy	-3758.88370045	Eh
One Electron Energy	-6433.92553866	Eh
Two Electron Energy	2675.04183821	Eh
Potential Energy	-3363.50528998	Eh
Kinetic Energy	1679.28834160	Eh
Virial Ratio	2.00293494
Dispersion correction	-0.026079021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.24592	10.91141	-1.33451
y	20.20318	-17.82998	2.37320
z	-6.83594	6.57491	-0.26103
μ [Debye]			6.95225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21694838	Eh
Final Single Point Energy	-1684.2430274
Nuclear Repulsion	2074.66675207	Eh
Dispersion correction	-0.026079021	Eh

Report data

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