fenoxasulfone_CONF9_gas

Title:	fenoxasulfone_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367815
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF9_gas
Cl	0.505059	-3.485037	-0.746637
Cl	-2.774168	1.148144	1.741412
S	2.679320	-0.416052	-0.281706
O	1.782260	3.041197	1.118093
O	2.144684	-0.755992	-1.588196
O	4.089528	-0.569687	0.014747
O	-3.809077	-0.922049	0.067177
N	2.162871	1.755959	1.146366
C	1.433472	3.446075	-0.245084
C	1.854109	2.240149	-1.106426
C	2.205935	1.280239	-0.025396
C	2.213784	4.707205	-0.559254
C	-0.068256	3.672242	-0.275238
C	1.744431	-1.278721	1.012083
C	0.277489	-1.242586	0.757051
C	-0.368856	-2.174044	-0.046688
C	-0.503243	-0.227711	1.307551
C	-1.855020	-0.135669	1.055935
C	-1.730234	-2.102654	-0.299805
C	-2.495811	-1.076080	0.241435
C	-4.518949	-1.762418	-0.827088
C	-4.303083	-1.387880	-2.280354
H	1.051857	1.864669	-1.742769
H	2.712022	2.447872	-1.750871
H	3.288097	4.534478	-0.491724
H	1.987862	5.046708	-1.570589
H	1.954062	5.512134	0.128525
H	-0.615860	2.767440	-0.006788
H	-0.360981	4.460787	0.418069
H	-0.383918	3.969889	-1.275988
H	2.016367	-0.800169	1.953377
H	2.154923	-2.290019	1.014501
H	-0.039892	0.508917	1.950599
H	-2.176170	-2.860342	-0.927414
H	-5.565801	-1.627251	-0.557306
H	-4.280844	-2.815701	-0.644966
H	-4.588937	-0.351924	-2.458451
H	-4.922531	-2.020548	-2.916482
H	-3.268312	-1.512314	-2.598446

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	C16	1.724053
Cl2	C18	1.721304
S3	O6	1.449198
S3	C11	1.779660
S3	O5	1.452002
S3	C14	1.814416
O4	N8	1.340709
O4	C9	1.464183
O7	C20	1.333701
O7	C21	1.417691
N8	C11	1.265381
C9	C12	1.515928
C9	C10	1.540488
C9	C13	1.518963
C10	H23	1.090654
C10	H24	1.092919
C10	C11	1.487896
C12	H27	1.090140
C12	H25	1.090203
C12	H26	1.090459
C13	H30	1.090751
C13	H28	1.091147
C13	H29	1.090030
C14	H31	1.090411
C14	C15	1.489384
C14	H32	1.091436
C15	C16	1.389738
C15	C17	1.393759
C16	C19	1.386548
C17	H33	1.082047
C17	C18	1.378072
C18	C20	1.399427
C19	C20	1.390289
C19	H34	1.080205
C21	H35	1.089473
C21	H36	1.095111
C21	C22	1.516199
C22	H39	1.089687
C22	H38	1.090249
C22	H37	1.089328

Total SCF energy

	Value	Units
Total Energy	-2218.01381526	Eh
Nuclear Repulsion	2436.38115679	Eh
Electronic Energy	-4654.39497205	Eh
One Electron Energy	-7893.98010320	Eh
Two Electron Energy	3239.58513115	Eh
Potential Energy	-4430.10872297	Eh
Kinetic Energy	2212.09490770	Eh
Virial Ratio	2.00267570
Dispersion correction	-0.023278899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.98517	6.12571	-1.85945
y	18.76008	-18.22868	0.53140
z	-12.42066	11.72887	-0.69180
μ [Debye]			5.22062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01381526	Eh
Final Single Point Energy	-2218.03709416
Nuclear Repulsion	2436.38115679	Eh
Dispersion correction	-0.023278899	Eh

Report data

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