fenoxasulfone_CONF12_gas

Title:	fenoxasulfone_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367853
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_CONF12_gas
Cl	0.454075	-3.404016	-0.888923
Cl	-2.855563	1.281233	1.459063
S	2.682935	-0.430948	-0.159443
O	1.734239	3.040780	1.167942
O	2.254061	-0.756979	-1.507234
O	4.059401	-0.608599	0.258379
O	-3.805751	-0.673815	-0.394661
N	2.124076	1.759882	1.224904
C	1.487297	3.448010	-0.218006
C	1.873326	2.206252	-1.044325
C	2.209908	1.269836	0.061476
C	2.373208	4.645227	-0.504662
C	0.010621	3.780197	-0.332162
C	1.620540	-1.289409	1.033972
C	0.182330	-1.194178	0.657295
C	-0.425622	-2.077170	-0.227623
C	-0.606107	-0.166400	1.171291
C	-1.928447	-0.017216	0.812998
C	-1.757405	-1.946036	-0.591788
C	-2.529565	-0.906698	-0.084953
C	-4.505395	-1.545145	-1.267120
C	-4.972350	-2.814960	-0.583769
H	1.056769	1.826266	-1.660572
H	2.726393	2.377097	-1.704883
H	2.140693	5.476467	0.161009
H	3.427207	4.394648	-0.381989
H	2.224231	4.985391	-1.529967
H	-0.262118	4.597936	0.335016
H	-0.227177	4.085085	-1.351962
H	-0.613456	2.920201	-0.085329
H	1.829085	-0.842818	2.006473
H	1.994802	-2.314738	1.042678
H	-0.171968	0.534927	1.871592
H	-2.174474	-2.666063	-1.280697
H	-3.906863	-1.766405	-2.157144
H	-5.364907	-0.965641	-1.602280
H	-4.147403	-3.438859	-0.241388
H	-5.566207	-3.406362	-1.281127
H	-5.598736	-2.583130	0.276596

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	1.723863
Cl2	C18	1.721312
S3	O6	1.449412
S3	O5	1.451472
S3	C11	1.779108
S3	C14	1.813802
O4	N8	1.340118
O4	C9	1.465493
O7	C20	1.333718
O7	C21	1.417710
N8	C11	1.265337
C9	C13	1.517877
C9	C12	1.516687
C9	C10	1.540709
C10	H23	1.091291
C10	H24	1.092359
C10	C11	1.487601
C12	H25	1.090019
C12	H26	1.090299
C12	H27	1.090484
C13	H28	1.090051
C13	H30	1.090867
C13	H29	1.090640
C14	H31	1.090272
C14	C15	1.489766
C14	H32	1.091534
C15	C16	1.390094
C15	C17	1.393611
C16	C19	1.386888
C17	H33	1.082016
C17	C18	1.378119
C18	C20	1.399585
C19	H34	1.080269
C19	C20	1.390445
C21	H36	1.089458
C21	H35	1.095143
C21	C22	1.515733
C22	H37	1.089501
C22	H39	1.089189
C22	H38	1.090289

Total SCF energy

	Value	Units
Total Energy	-2218.01345349	Eh
Nuclear Repulsion	2433.41133410	Eh
Electronic Energy	-4651.42478760	Eh
One Electron Energy	-7888.04745936	Eh
Two Electron Energy	3236.62267176	Eh
Potential Energy	-4430.10991162	Eh
Kinetic Energy	2212.09645812	Eh
Virial Ratio	2.00267484
Dispersion correction	-0.023316737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.70816	6.78845	-1.91971
y	15.07767	-14.65038	0.42729
z	-8.00619	7.31708	-0.68912
μ [Debye]			5.29692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01345349	Eh
Final Single Point Energy	-2218.03677023
Nuclear Repulsion	2433.4113341	Eh
Dispersion correction	-0.023316737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License