fenoxasulfone_CONF16_gas

Title:	fenoxasulfone_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367845
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_CONF16_gas
Cl	0.469968	-3.445713	-0.789019
Cl	-2.979569	1.244054	1.339700
S	2.605668	-0.377876	-0.215790
O	1.751824	3.100862	1.170347
O	2.111630	-0.663215	-1.550618
O	3.994697	-0.606613	0.132672
O	-3.886257	-0.856112	-0.375381
N	1.998707	1.782521	1.210975
C	1.779030	3.590936	-0.208340
C	2.178517	2.353889	-1.035635
C	2.229406	1.338482	0.049257
C	2.810015	4.700453	-0.278242
C	0.379297	4.077175	-0.538124
C	1.571557	-1.212067	1.018755
C	0.129059	-1.175258	0.650918
C	-0.455790	-2.124254	-0.178640
C	-0.688258	-0.146551	1.115041
C	-2.017604	-0.061317	0.762503
C	-1.795762	-2.063086	-0.529007
C	-2.598298	-1.024150	-0.071057
C	-4.575798	-1.827638	-1.143722
C	-4.976445	-3.043148	-0.331070
H	1.447385	2.088567	-1.800743
H	3.145744	2.462588	-1.532069
H	2.866943	5.096617	-1.292647
H	2.550671	5.523081	0.388267
H	3.800077	4.336650	-0.001877
H	0.079405	4.890940	0.122256
H	0.340990	4.445494	-1.563957
H	-0.353055	3.274242	-0.440640
H	1.775531	-0.723040	1.971720
H	1.975643	-2.224777	1.065382
H	-0.270410	0.608123	1.767982
H	-2.194731	-2.835216	-1.170475
H	-3.993882	-2.110868	-2.027162
H	-5.464345	-1.311362	-1.505668
H	-5.596349	-2.753918	0.516682
H	-4.118058	-3.594671	0.051818
H	-5.556408	-3.724550	-0.953937

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	1.725064
Cl2	C18	1.721199
S3	O6	1.450223
S3	C11	1.776994
S3	O5	1.451640
S3	C14	1.813660
O4	C9	1.463452
O4	N8	1.341874
O7	C20	1.334050
O7	C21	1.417631
N8	C11	1.264904
C9	C12	1.516194
C9	C13	1.518038
C9	C10	1.540874
C10	H23	1.091027
C10	H24	1.092607
C10	C11	1.486819
C12	H26	1.090051
C12	H27	1.090391
C12	H25	1.090506
C13	H29	1.090624
C13	H30	1.091121
C13	H28	1.090069
C14	H32	1.091348
C14	H31	1.090365
C14	C15	1.489114
C15	C17	1.393433
C15	C16	1.389535
C16	C19	1.386371
C17	H33	1.081879
C17	C18	1.377936
C18	C20	1.399670
C19	H34	1.080205
C19	C20	1.390385
C21	H36	1.089524
C21	H35	1.095131
C21	C22	1.516043
C22	H38	1.089775
C22	H37	1.089320
C22	H39	1.090243

Total SCF energy

	Value	Units
Total Energy	-2218.01437018	Eh
Nuclear Repulsion	2413.30262837	Eh
Electronic Energy	-4631.31699855	Eh
One Electron Energy	-7847.97710048	Eh
Two Electron Energy	3216.66010193	Eh
Potential Energy	-4430.11407645	Eh
Kinetic Energy	2212.09970627	Eh
Virial Ratio	2.00267378
Dispersion correction	-0.022410719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75701	4.19712	-1.55990
y	15.44009	-14.94739	0.49270
z	-6.90893	6.34531	-0.56362
μ [Debye]			4.39789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01437018	Eh
Final Single Point Energy	-2218.0367809
Nuclear Repulsion	2413.30262837	Eh
Dispersion correction	-0.022410719	Eh

Report data

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