thenylchlor_CONF34_gas

Title:	thenylchlor_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365797
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_CONF34_gas
Cl	2.261450	-1.681400	-2.040504
S	-2.032417	-2.326797	0.451317
O	-2.669093	1.449609	0.755925
O	0.943754	-2.526766	0.979683
N	0.743296	-0.300820	0.705888
C	1.192659	0.927638	0.145026
C	-0.438448	-0.287426	1.569206
C	2.092498	1.699494	0.893635
C	0.713829	1.361956	-1.091353
C	-1.702416	-0.697114	0.892959
C	1.367154	-1.490255	0.512990
C	2.528631	2.908935	0.374478
C	1.179212	2.582798	-1.579117
C	2.591415	1.219982	2.225736
C	-0.285929	0.595589	-1.905260
C	-2.735263	0.123099	0.525760
C	2.074277	3.349150	-0.859719
C	2.645577	-1.478730	-0.309746
C	-3.804149	-0.571063	-0.108968
C	-3.546035	-1.903877	-0.206926
C	-3.789236	2.224994	0.416868
H	-0.557066	0.730100	1.939789
H	-0.241314	-0.925737	2.431756
H	3.228218	3.511475	0.940251
H	0.825072	2.931980	-2.541637
H	3.182562	0.306103	2.139445
H	3.225624	1.970817	2.693842
H	1.776922	1.002143	2.917104
H	-1.248088	1.109460	-1.895480
H	0.040052	0.527163	-2.942815
H	-0.454755	-0.413935	-1.543877
H	2.421343	4.293452	-1.258393
H	3.223376	-0.562850	-0.209222
H	3.249351	-2.329938	-0.005438
H	-4.713192	-0.116375	-0.473679
H	-4.182570	-2.655533	-0.645793
H	-3.555023	3.251188	0.691187
H	-4.687437	1.915372	0.960664
H	-4.003779	2.195280	-0.656401

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	1.784419
S2	C10	1.720411
S2	C20	1.703873
O3	C16	1.347955
O3	C21	1.403888
O4	C11	1.213023
N5	C6	1.423237
N5	C11	1.356895
N5	C7	1.463563
C6	C9	1.395186
C6	C8	1.402101
C7	H23	1.091007
C7	C10	1.490895
C7	H22	1.089386
C8	C12	1.386537
C8	C14	1.501114
C9	C13	1.394615
C9	C15	1.499760
C10	C16	1.369072
C11	C18	1.520327
C12	H24	1.082855
C12	C17	1.386892
C13	C17	1.380569
C13	H25	1.083415
C14	H28	1.090340
C14	H27	1.088622
C14	H26	1.091822
C15	H30	1.089709
C15	H29	1.090829
C15	H31	1.085467
C16	C19	1.423818
C17	H32	1.082175
C18	H33	1.087563
C18	H34	1.087061
C19	C20	1.361107
C19	H35	1.079868
C20	H36	1.078317
C21	H37	1.087741
C21	H38	1.094689
C21	H39	1.094905

Total SCF energy

	Value	Units
Total Energy	-1684.21858656	Eh
Nuclear Repulsion	2066.09239949	Eh
Electronic Energy	-3750.31098606	Eh
One Electron Energy	-6417.40921157	Eh
Two Electron Energy	2667.09822551	Eh
Potential Energy	-3363.50812813	Eh
Kinetic Energy	1679.28954157	Eh
Virial Ratio	2.00293520
Dispersion correction	-0.024136948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14009	4.74308	-0.39700
y	18.58240	-16.86058	1.72182
z	5.12469	-5.05780	0.06689
μ [Debye]			4.49456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21858656	Eh
Final Single Point Energy	-1684.24272351
Nuclear Repulsion	2066.09239949	Eh
Dispersion correction	-0.024136948	Eh

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