fenoxasulfone_CONF10_gas

Title:	fenoxasulfone_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367861
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_CONF10_gas
Cl	0.544157	-3.246196	1.505049
Cl	-2.729200	0.812494	-1.846030
S	2.708186	-0.320590	0.316683
O	1.739360	2.711114	-1.819587
O	4.115145	-0.499676	0.023424
O	2.200971	-0.373734	1.675815
O	-3.750918	-0.829919	0.257580
N	2.255965	1.505662	-1.544854
C	1.317219	3.386718	-0.589533
C	1.498669	2.313510	0.500713
C	2.159867	1.253813	-0.307865
C	-0.127226	3.808231	-0.776413
C	2.243299	4.572574	-0.387527
C	1.771170	-1.483527	-0.713492
C	0.309626	-1.379456	-0.445870
C	-0.327827	-2.099588	0.557586
C	-0.470637	-0.489058	-1.181558
C	-1.812136	-0.313238	-0.920994
C	-1.680222	-1.945480	0.822261
C	-2.445499	-1.044047	0.090787
C	-4.467028	-1.506749	1.277578
C	-4.267405	-0.887542	2.647112
H	2.116419	2.652660	1.333756
H	0.556068	1.953774	0.921285
H	-0.231440	4.498063	-1.614184
H	-0.773895	2.949872	-0.960718
H	-0.488033	4.314324	0.119677
H	1.969924	5.115002	0.518324
H	3.281290	4.252981	-0.287463
H	2.181299	5.266424	-1.225977
H	2.184124	-2.464071	-0.471040
H	2.027102	-1.251361	-1.747529
H	-0.016684	0.078552	-1.983273
H	-2.119769	-2.537866	1.611413
H	-4.222596	-2.574120	1.281024
H	-5.511943	-1.425366	0.980035
H	-4.889921	-1.406585	3.376281
H	-4.560648	0.161519	2.643636
H	-3.235120	-0.948870	2.990801

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	1.724167
Cl2	C18	1.721619
S3	C11	1.780297
S3	O5	1.448312
S3	O6	1.451665
S3	C14	1.814299
O4	N8	1.339953
O4	C9	1.465495
O7	C21	1.418206
O7	C20	1.333338
N8	C11	1.266019
C9	C13	1.518119
C9	C10	1.540563
C9	C12	1.516252
C10	H24	1.093063
C10	H23	1.091145
C10	C11	1.487931
C12	H27	1.090545
C12	H25	1.090224
C12	H26	1.090380
C13	H29	1.090678
C13	H30	1.090078
C13	H28	1.090655
C14	H32	1.090245
C14	C15	1.489484
C14	H31	1.091229
C15	C16	1.389914
C15	C17	1.393864
C16	C19	1.386641
C17	H33	1.082128
C17	C18	1.377834
C18	C20	1.399618
C19	C20	1.390426
C19	H34	1.080224
C21	C22	1.516209
C21	H35	1.095007
C21	H36	1.089496
C22	H38	1.089281
C22	H39	1.089723
C22	H37	1.090238

Total SCF energy

	Value	Units
Total Energy	-2218.01341222	Eh
Nuclear Repulsion	2443.58231269	Eh
Electronic Energy	-4661.59572491	Eh
One Electron Energy	-7908.26336094	Eh
Two Electron Energy	3246.66763603	Eh
Potential Energy	-4430.10737726	Eh
Kinetic Energy	2212.09396504	Eh
Virial Ratio	2.00267595
Dispersion correction	-0.023691977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88960	6.81262	-2.07698
y	20.42899	-19.89638	0.53261
z	7.71776	-7.15162	0.56615
μ [Debye]			5.63687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01341222	Eh
Final Single Point Energy	-2218.0371042
Nuclear Repulsion	2443.58231269	Eh
Dispersion correction	-0.023691977	Eh

Report data

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