fenoxasulfone_CONF76_water

Title:	fenoxasulfone_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367755
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_CONF76_water
Cl	0.507103	-1.637079	-2.122541
Cl	-2.400639	-0.571345	3.249904
S	2.838397	-0.150442	0.860373
O	1.887288	1.848285	-2.240311
O	4.230924	-0.382902	0.496021
O	2.525064	0.397774	2.177662
O	-3.565756	-0.393800	0.633889
N	2.553330	0.956269	-1.497977
C	0.900490	2.585394	-1.426797
C	1.004377	1.919245	-0.042212
C	2.101524	0.955340	-0.310162
C	-0.452869	2.398405	-2.077022
C	1.338056	4.035033	-1.403488
C	1.923969	-1.692700	0.642294
C	0.457123	-1.430697	0.588159
C	-0.259297	-1.339185	-0.599959
C	-0.240293	-1.191904	1.772318
C	-1.575848	-0.859387	1.763894
C	-1.604888	-1.006680	-0.625838
C	-2.282294	-0.743353	0.559449
C	-4.313551	-0.237516	-0.576049
C	-5.701372	0.219854	-0.208865
H	1.273306	2.628358	0.741757
H	0.079941	1.424332	0.262960
H	-0.730296	1.345139	-2.126818
H	-1.213229	2.916110	-1.492320
H	-0.468104	2.812118	-3.085638
H	1.341641	4.463847	-2.406213
H	0.647601	4.617399	-0.793147
H	2.335257	4.141872	-0.974998
H	2.202126	-2.305140	1.503853
H	2.317236	-2.168840	-0.254576
H	0.278676	-1.275946	2.717826
H	-2.114064	-0.951704	-1.577299
H	-4.348980	-1.189628	-1.112782
H	-3.823748	0.498090	-1.220968
H	-5.685184	1.181260	0.303501
H	-6.210769	-0.507241	0.423786
H	-6.287491	0.337222	-1.119701

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	1.730424
Cl2	C18	1.723796
S3	C11	1.770844
S3	C14	1.806183
S3	O6	1.460811
S3	O5	1.458054
O4	N8	1.338045
O4	C9	1.476111
O7	C21	1.430934
O7	C20	1.332293
N8	C11	1.270840
C9	C13	1.514418
C9	C10	1.540007
C9	C12	1.513056
C10	H24	1.092086
C10	C11	1.484804
C10	H23	1.090766
C12	H27	1.090274
C12	H26	1.089973
C12	H25	1.090328
C13	H30	1.090609
C13	H29	1.090135
C13	H28	1.090574
C14	H31	1.093041
C14	H32	1.088919
C14	C15	1.491044
C15	C17	1.394863
C15	C16	1.390416
C16	C19	1.386306
C17	C18	1.376352
C17	H33	1.081840
C18	C20	1.401149
C19	H34	1.080537
C19	C20	1.390369
C21	H36	1.094049
C21	C22	1.506671
C21	H35	1.093551
C22	H37	1.089533
C22	H39	1.089465
C22	H38	1.090137

Solvation input


CPCM Dielectric	-0.04441147Eh
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	-2218.03786043	Eh
Nuclear Repulsion	2475.81072655	Eh
Electronic Energy	-4693.84858698	Eh
One Electron Energy	-7972.14711661	Eh
Two Electron Energy	3278.29852963	Eh
Potential Energy	-4430.07232369	Eh
Kinetic Energy	2212.03446326	Eh
Virial Ratio	2.00271397
Dispersion correction	-0.025187831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.16772	13.31836	-3.84936
y	19.29719	-18.85752	0.43967
z	-12.19944	11.04142	-1.15802
μ [Debye]			10.27838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03786043	Eh
Final Single Point Energy	-2218.06304826
CPCM Dielectric	-0.04441147	Eh
Nuclear Repulsion	2475.81072655	Eh
Dispersion correction	-0.025187831	Eh

Report data

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