fenoxasulfone_CONF19_gas

Title:	fenoxasulfone_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367842
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_CONF19_gas
Cl	0.513756	-3.491241	-0.701648
Cl	-2.767076	1.188902	1.695193
S	2.696106	-0.421921	-0.262226
O	1.823037	3.052956	1.115721
O	2.156675	-0.756252	-1.567848
O	4.104633	-0.597332	0.032530
O	-3.802068	-0.915215	0.061514
N	2.162058	1.755757	1.157482
C	1.570700	3.475086	-0.263392
C	1.997105	2.258654	-1.106429
C	2.257982	1.284277	-0.012606
C	2.414512	4.706829	-0.525334
C	0.082807	3.755669	-0.380994
C	1.747557	-1.264504	1.034203
C	0.282336	-1.227050	0.768989
C	-0.362076	-2.170361	-0.022301
C	-0.498906	-0.201232	1.297916
C	-1.849353	-0.111168	1.039238
C	-1.722736	-2.102516	-0.280151
C	-2.489119	-1.066317	0.241280
C	-4.511402	-1.778035	-0.811454
C	-4.295697	-1.440429	-2.273784
H	1.217986	1.911070	-1.785986
H	2.894853	2.439067	-1.703076
H	2.263812	5.054522	-1.547812
H	2.144001	5.520662	0.147436
H	3.475244	4.493203	-0.393610
H	-0.161317	4.068570	-1.396861
H	-0.511300	2.869734	-0.150777
H	-0.221906	4.551627	0.298490
H	2.015101	-0.777319	1.972238
H	2.154424	-2.277068	1.050117
H	-0.036529	0.546468	1.928595
H	-2.167440	-2.870617	-0.895812
H	-5.558418	-1.636769	-0.545601
H	-4.272575	-2.826073	-0.602661
H	-4.911896	-2.092137	-2.893552
H	-3.260231	-1.568350	-2.587943
H	-4.585703	-0.410836	-2.479366

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	1.724331
Cl2	C18	1.721242
S3	O6	1.449689
S3	C11	1.779150
S3	O5	1.451693
S3	C14	1.813951
O4	N8	1.341419
O4	C9	1.464179
O7	C20	1.333785
O7	C21	1.417634
N8	C11	1.265149
C9	C13	1.518678
C9	C12	1.515857
C9	C10	1.540208
C10	H23	1.090706
C10	H24	1.092926
C10	C11	1.487923
C12	H26	1.090009
C12	H27	1.090018
C12	H25	1.090441
C13	H30	1.089999
C13	H29	1.091258
C13	H28	1.090637
C14	H31	1.090339
C14	C15	1.489501
C14	H32	1.091366
C15	C16	1.389691
C15	C17	1.393702
C16	C19	1.386537
C17	H33	1.081944
C17	C18	1.377945
C18	C20	1.399410
C19	C20	1.390303
C19	H34	1.080176
C21	H35	1.089439
C21	H36	1.094996
C21	C22	1.516217
C22	H38	1.089610
C22	H37	1.090200
C22	H39	1.089233

Total SCF energy

	Value	Units
Total Energy	-2218.01406775	Eh
Nuclear Repulsion	2431.18264209	Eh
Electronic Energy	-4649.19670985	Eh
One Electron Energy	-7883.62448453	Eh
Two Electron Energy	3234.42777468	Eh
Potential Energy	-4430.11084020	Eh
Kinetic Energy	2212.09677245	Eh
Virial Ratio	2.00267497
Dispersion correction	-0.023032913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04364	5.28696	-1.75668
y	18.75675	-18.19721	0.55953
z	-12.56044	11.86373	-0.69671
μ [Debye]			5.00960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01406775	Eh
Final Single Point Energy	-2218.03710067
Nuclear Repulsion	2431.18264209	Eh
Dispersion correction	-0.023032913	Eh

Report data

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