fenoxasulfone_CONF118_gas

Title:	fenoxasulfone_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367854
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_CONF118_gas
Cl	-0.474697	1.528572	1.954612
Cl	-1.930661	-3.810316	-0.840160
S	2.660887	-0.392134	0.116131
O	0.687362	2.316871	-1.716068
O	2.518882	-1.442619	-0.871205
O	3.955854	-0.043753	0.677621
O	-3.690349	-1.596374	-0.428588
N	1.054987	1.075770	-1.379912
C	1.599401	3.302074	-1.132056
C	2.407748	2.484263	-0.110287
C	1.991005	1.115224	-0.525179
C	0.757051	4.398713	-0.512606
C	2.480111	3.817971	-2.257467
C	1.547241	-0.779969	1.497906
C	0.139133	-0.958011	1.046264
C	-0.834115	0.022277	1.173008
C	-0.234928	-2.142347	0.411120
C	-1.511153	-2.335802	-0.064384
C	-2.125606	-0.149927	0.699074
C	-2.481326	-1.333876	0.065634
C	-4.701573	-0.607578	-0.360201
C	-5.942137	-1.168533	-1.013241
H	3.483672	2.638259	-0.196762
H	2.127532	2.690633	0.926194
H	0.101220	4.001902	0.261921
H	1.399980	5.154852	-0.060957
H	0.140292	4.892807	-1.263957
H	3.176641	4.567588	-1.879862
H	3.064629	3.012651	-2.704372
H	1.881727	4.278931	-3.043512
H	1.669437	0.004304	2.243905
H	1.963238	-1.701770	1.912707
H	0.497016	-2.926740	0.277573
H	-2.839282	0.650727	0.826569
H	-4.374747	0.303307	-0.875222
H	-4.904787	-0.344182	0.684647
H	-5.758544	-1.420394	-2.056934
H	-6.741397	-0.428832	-0.979814
H	-6.288907	-2.063886	-0.498792

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	1.734650
Cl2	C18	1.718141
S3	O6	1.453816
S3	C14	1.816570
S3	C11	1.769788
S3	O5	1.448626
O4	N8	1.337341
O4	C9	1.464073
O7	C21	1.415969
O7	C20	1.332253
N8	C11	1.268170
C9	C10	1.538263
C9	C12	1.515219
C9	C13	1.519325
C10	H24	1.093345
C10	H23	1.090323
C10	C11	1.489993
C12	H26	1.090454
C12	H25	1.089709
C12	H27	1.090435
C13	H29	1.090837
C13	H30	1.090144
C13	H28	1.090718
C14	H32	1.093083
C14	H31	1.089280
C14	C15	1.489445
C15	C17	1.394984
C15	C16	1.387170
C16	C19	1.386440
C17	H33	1.081133
C17	C18	1.375601
C18	C20	1.400713
C19	H34	1.080109
C19	C20	1.389071
C21	H36	1.096531
C21	H35	1.096254
C21	C22	1.510010
C22	H37	1.089236
C22	H39	1.089295
C22	H38	1.089537

Total SCF energy

	Value	Units
Total Energy	-2218.01502637	Eh
Nuclear Repulsion	2432.84999220	Eh
Electronic Energy	-4650.86501856	Eh
One Electron Energy	-7887.07400495	Eh
Two Electron Energy	3236.20898639	Eh
Potential Energy	-4430.10526875	Eh
Kinetic Energy	2212.09024239	Eh
Virial Ratio	2.00267836
Dispersion correction	-0.023137578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61260	5.20970	-1.40290
y	24.90556	-22.98894	1.91661
z	-6.37297	7.20799	0.83502
μ [Debye]			6.39948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01502637	Eh
Final Single Point Energy	-2218.03816394
Nuclear Repulsion	2432.8499922	Eh
Dispersion correction	-0.023137578	Eh

Report data

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