fenoxasulfone_CONF75_water

Title:	fenoxasulfone_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367756
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_CONF75_water
Cl	-0.274852	-0.368152	2.673366
Cl	-1.438471	-2.182995	-3.140192
S	2.936546	-0.352921	0.208349
O	1.399904	2.887816	1.489894
O	3.087429	-0.517102	-1.234748
O	4.125369	-0.310431	1.051504
O	-3.294523	-0.913842	-1.367390
N	2.134699	1.770491	1.518194
C	0.715707	3.043119	0.190360
C	1.149439	1.793237	-0.597839
C	2.014546	1.142607	0.419755
C	1.223079	4.328335	-0.428255
C	-0.772563	3.079461	0.463880
C	1.850314	-1.654572	0.826704
C	0.462193	-1.484687	0.309246
C	-0.554938	-0.890195	1.047356
C	0.156957	-1.880614	-0.992983
C	-1.096770	-1.682752	-1.525951
C	-1.823509	-0.686457	0.527010
C	-2.111620	-1.073593	-0.776714
C	-4.347376	-0.265229	-0.648389
C	-5.547966	-0.185134	-1.554676
H	0.306127	1.166950	-0.896235
H	1.710659	2.041347	-1.500416
H	2.302576	4.295635	-0.580470
H	0.752123	4.479144	-1.399955
H	0.983887	5.190135	0.195850
H	-1.315405	3.173880	-0.476800
H	-1.111413	2.166300	0.954173
H	-1.038795	3.930803	1.091283
H	1.916355	-1.629843	1.913349
H	2.308230	-2.583957	0.478597
H	0.918072	-2.361247	-1.593362
H	-2.579087	-0.223553	1.145673
H	-4.024390	0.735143	-0.345513
H	-4.583472	-0.833625	0.255760
H	-6.359841	0.309904	-1.022790
H	-5.896952	-1.174709	-1.849097
H	-5.335460	0.394346	-2.452935

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	1.730574
Cl2	C18	1.724174
S3	C11	1.769571
S3	O5	1.460223
S3	O6	1.458086
S3	C14	1.804594
O4	N8	1.337587
O4	C9	1.476832
O7	C21	1.430441
O7	C20	1.331795
N8	C11	1.270922
C9	C12	1.513899
C9	C10	1.539995
C9	C13	1.513632
C10	H23	1.091994
C10	H24	1.091408
C10	C11	1.485674
C12	H27	1.090605
C12	H26	1.090295
C12	H25	1.090666
C13	H30	1.090549
C13	H29	1.090445
C13	H28	1.090170
C14	H32	1.092988
C14	H31	1.088931
C14	C15	1.491142
C15	C17	1.394893
C15	C16	1.390246
C16	C19	1.386197
C17	H33	1.082016
C17	C18	1.376603
C18	C20	1.400839
C19	C20	1.390172
C19	H34	1.080704
C21	H35	1.093983
C21	C22	1.506382
C21	H36	1.093755
C22	H39	1.089874
C22	H37	1.089544
C22	H38	1.089832

Solvation input


CPCM Dielectric	-0.04459390Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.03836598	Eh
Nuclear Repulsion	2469.75157661	Eh
Electronic Energy	-4687.78994259	Eh
One Electron Energy	-7960.02312742	Eh
Two Electron Energy	3272.23318484	Eh
Potential Energy	-4430.07368599	Eh
Kinetic Energy	2212.03532001	Eh
Virial Ratio	2.00271381
Dispersion correction	-0.024983762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.27175	14.25250	-4.01925
y	21.22575	-20.57194	0.65381
z	-4.03934	3.63950	-0.39983
μ [Debye]			10.40017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03836598	Eh
Final Single Point Energy	-2218.06334974
CPCM Dielectric	-0.0445939	Eh
Nuclear Repulsion	2469.75157661	Eh
Dispersion correction	-0.024983762	Eh

Report data

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