fenoxasulfone_CONF18_gas

Title:	fenoxasulfone_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367843
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_CONF18_gas
Cl	0.477226	-3.445227	-0.778241
Cl	-3.038175	1.192389	1.356332
S	2.575035	-0.352756	-0.243183
O	1.734848	3.129876	1.146206
O	2.062391	-0.630170	-1.572569
O	3.967817	-0.591424	0.083276
O	-3.918545	-0.924608	-0.348179
N	1.937596	1.803361	1.182235
C	1.882909	3.639694	-0.217804
C	2.276490	2.397235	-1.040270
C	2.227260	1.367070	0.031120
C	2.972843	4.693918	-0.194353
C	0.537567	4.204629	-0.636093
C	1.554830	-1.183260	1.005245
C	0.109126	-1.170379	0.647659
C	-0.466598	-2.135593	-0.169418
C	-0.722100	-0.153965	1.114145
C	-2.056041	-0.095128	0.773832
C	-1.810322	-2.099954	-0.509000
C	-2.626245	-1.071518	-0.051206
C	-4.596719	-1.905913	-1.113831
C	-4.986722	-3.121475	-0.295967
H	1.577014	2.170919	-1.846561
H	3.272521	2.472464	-1.482781
H	3.921367	4.272478	0.139720
H	3.119607	5.105224	-1.193631
H	2.711835	5.516654	0.471427
H	-0.238910	3.438947	-0.606829
H	0.232642	5.022432	0.016959
H	0.591610	4.590503	-1.654801
H	1.758295	-0.682661	1.952166
H	1.972021	-2.190258	1.059741
H	-0.310936	0.612718	1.757251
H	-2.201278	-2.883284	-1.141795
H	-4.010511	-2.187548	-1.994832
H	-5.489707	-1.400222	-1.479810
H	-5.611544	-2.834266	0.548877
H	-4.123366	-3.661874	0.091672
H	-5.558180	-3.812019	-0.916598

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	1.725286
Cl2	C18	1.720928
S3	O6	1.450303
S3	C11	1.775948
S3	O5	1.451561
S3	C14	1.813595
O4	C9	1.463680
O4	N8	1.342403
O7	C20	1.334097
O7	C21	1.417428
N8	C11	1.264643
C9	C10	1.541123
C9	C12	1.516540
C9	C13	1.517914
C10	H24	1.092499
C10	C11	1.487125
C10	H23	1.091142
C12	H25	1.090373
C12	H27	1.090084
C12	H26	1.090536
C13	H30	1.090681
C13	H28	1.090890
C13	H29	1.090072
C14	H31	1.090255
C14	H32	1.091358
C14	C15	1.489327
C15	C17	1.393429
C15	C16	1.389500
C16	C19	1.386427
C17	H33	1.081871
C17	C18	1.377924
C18	C20	1.399699
C19	H34	1.080223
C19	C20	1.390319
C21	H36	1.089537
C21	H35	1.095044
C21	C22	1.516112
C22	H38	1.089807
C22	H37	1.089336
C22	H39	1.090228

Total SCF energy

	Value	Units
Total Energy	-2218.01461554	Eh
Nuclear Repulsion	2405.43105862	Eh
Electronic Energy	-4623.44567416	Eh
One Electron Energy	-7832.29430851	Eh
Two Electron Energy	3208.84863435	Eh
Potential Energy	-4430.11307282	Eh
Kinetic Energy	2212.09845727	Eh
Virial Ratio	2.00267446
Dispersion correction	-0.022065639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.56503	3.14505	-1.41998
y	15.62939	-15.11252	0.51687
z	-6.80907	6.27711	-0.53196
μ [Debye]			4.07202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01461554	Eh
Final Single Point Energy	-2218.03668118
Nuclear Repulsion	2405.43105862	Eh
Dispersion correction	-0.022065639	Eh

Report data

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