fenoxasulfone_CONF81_gas

Title:	fenoxasulfone_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367820
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_CONF81_gas
Cl	0.582911	-3.456117	-0.796773
Cl	-3.029652	1.070839	1.410908
S	2.599661	-0.318445	-0.446827
O	1.880594	3.219209	0.880003
O	2.006600	-0.600108	-1.740181
O	4.005594	-0.580996	-0.200434
O	-3.904369	-1.147644	-0.157824
N	1.966967	1.876131	0.938534
C	2.453542	3.704367	-0.373438
C	2.542867	2.438135	-1.241194
C	2.339928	1.414953	-0.178729
C	3.833105	4.260371	-0.059678
C	1.519909	4.760152	-0.929047
C	1.643494	-1.109352	0.874324
C	0.184968	-1.156620	0.579100
C	-0.389458	-2.174500	-0.172320
C	-0.663757	-0.160934	1.057847
C	-2.017880	-0.180359	0.802542
C	-1.750844	-2.214316	-0.430216
C	-2.588236	-1.214592	0.051840
C	-4.593974	-2.235738	-0.748801
C	-4.796429	-3.391710	0.210985
H	1.757046	2.363071	-1.997633
H	3.502452	2.339571	-1.750711
H	3.771110	5.077401	0.659067
H	4.487228	3.491864	0.355075
H	4.301838	4.643684	-0.966869
H	1.422116	5.600605	-0.241625
H	1.909051	5.146232	-1.871560
H	0.525978	4.352979	-1.113977
H	1.867668	-0.560091	1.789197
H	2.092051	-2.100748	0.959683
H	-0.250775	0.648983	1.644443
H	-2.140104	-3.033419	-1.017279
H	-4.097870	-2.561500	-1.669221
H	-5.557561	-1.821428	-1.043071
H	-5.323964	-3.062187	1.105337
H	-3.857836	-3.849457	0.522161
H	-5.398127	-4.164528	-0.267981

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	1.725684
Cl2	C18	1.720258
S3	C11	1.773135
S3	O5	1.450455
S3	O6	1.451306
S3	C14	1.812520
O4	C9	1.461082
O4	N8	1.347125
O7	C20	1.334409
O7	C21	1.417306
N8	C11	1.264935
C9	C12	1.520125
C9	C10	1.537635
C9	C13	1.514944
C10	H23	1.093320
C10	C11	1.488932
C10	H24	1.090929
C12	H26	1.091100
C12	H25	1.089943
C12	H27	1.090704
C13	H28	1.090171
C13	H29	1.090330
C13	H30	1.089903
C14	H31	1.090383
C14	H32	1.091492
C14	C15	1.488855
C15	C16	1.389488
C15	C17	1.393170
C16	C19	1.386170
C17	H33	1.081949
C17	C18	1.378117
C18	C20	1.399463
C19	H34	1.080322
C19	C20	1.390342
C21	H35	1.095177
C21	C22	1.516063
C21	H36	1.089379
C22	H38	1.089642
C22	H37	1.089378
C22	H39	1.090274

Total SCF energy

	Value	Units
Total Energy	-2218.01504315	Eh
Nuclear Repulsion	2385.24320504	Eh
Electronic Energy	-4603.25824819	Eh
One Electron Energy	-7792.05008783	Eh
Two Electron Energy	3188.79183964	Eh
Potential Energy	-4430.11336003	Eh
Kinetic Energy	2212.09831688	Eh
Virial Ratio	2.00267471
Dispersion correction	-0.021467807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18770	-1.21271	-1.02501
y	15.28882	-14.80771	0.48111
z	-5.04349	4.72670	-0.31679
μ [Debye]			2.98860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01504315	Eh
Final Single Point Energy	-2218.03651096
Nuclear Repulsion	2385.24320504	Eh
Dispersion correction	-0.021467807	Eh

Report data

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