fenoxasulfone_CONF80_gas

Title:	fenoxasulfone_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367821
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_CONF80_gas
Cl	0.454409	-1.513439	-2.172565
Cl	-2.446609	-0.714657	3.249817
S	2.784294	-0.123437	0.950638
O	2.011121	1.881634	-2.208729
O	4.190906	-0.369013	0.717066
O	2.302890	0.387912	2.224562
O	-3.633155	-0.495362	0.655112
N	2.627237	0.978305	-1.441079
C	1.016792	2.634324	-1.441664
C	1.052172	1.980755	-0.047827
C	2.145376	0.994053	-0.269652
C	-0.318650	2.463908	-2.141004
C	1.472909	4.081759	-1.412319
C	1.886951	-1.655898	0.583520
C	0.414934	-1.419652	0.544518
C	-0.307435	-1.303010	-0.635654
C	-0.282989	-1.233444	1.739528
C	-1.626547	-0.937121	1.756458
C	-1.663092	-1.000437	-0.637988
C	-2.340938	-0.803361	0.558114
C	-4.395423	-0.314974	-0.525128
C	-5.799839	0.058023	-0.116964
H	1.295640	2.683992	0.750326
H	0.111881	1.495621	0.225615
H	-1.098561	2.993466	-1.592617
H	-0.287689	2.865290	-3.154082
H	-0.598910	1.412125	-2.198850
H	2.449032	4.177836	-0.935715
H	1.544730	4.493765	-2.418990
H	0.763056	4.689007	-0.849329
H	2.174204	-2.339110	1.386550
H	2.289940	-2.039283	-0.352355
H	0.245870	-1.310596	2.679384
H	-2.175137	-0.926972	-1.586491
H	-4.400177	-1.236803	-1.118240
H	-3.952262	0.474807	-1.143414
H	-5.812548	0.984390	0.455500
H	-6.256261	-0.725567	0.486099
H	-6.414180	0.201033	-1.005237

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	1.728231
Cl2	C18	1.718171
S3	O5	1.446866
S3	O6	1.454686
S3	C14	1.813405
S3	C11	1.773727
O4	N8	1.335997
O4	C9	1.464111
O7	C21	1.416531
O7	C20	1.331952
N8	C11	1.266759
C9	C13	1.517884
C9	C10	1.539866
C9	C12	1.517077
C10	H24	1.092828
C10	H23	1.091269
C10	C11	1.489256
C12	H26	1.090134
C12	H25	1.090606
C12	H27	1.090018
C13	H28	1.090504
C13	H29	1.090089
C13	H30	1.090687
C14	H32	1.088690
C14	C15	1.491364
C14	H31	1.092772
C15	C17	1.396359
C15	C16	1.388607
C16	C19	1.389015
C17	C18	1.375951
C17	H33	1.081191
C18	C20	1.401526
C19	H34	1.080391
C19	C20	1.388875
C21	H36	1.096551
C21	C22	1.509341
C21	H35	1.096163
C22	H37	1.089051
C22	H39	1.089447
C22	H38	1.089045

Total SCF energy

	Value	Units
Total Energy	-2218.01432439	Eh
Nuclear Repulsion	2468.35426662	Eh
Electronic Energy	-4686.36859100	Eh
One Electron Energy	-7957.42342130	Eh
Two Electron Energy	3271.05483030	Eh
Potential Energy	-4430.12023247	Eh
Kinetic Energy	2212.10590809	Eh
Virial Ratio	2.00267095
Dispersion correction	-0.024878445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.48987	13.83976	-2.65011
y	19.30420	-18.87601	0.42819
z	-12.48643	11.53740	-0.94903
μ [Debye]			7.23726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01432439	Eh
Final Single Point Energy	-2218.03920283
Nuclear Repulsion	2468.35426662	Eh
Dispersion correction	-0.024878445	Eh

Report data

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