fenoxasulfone_CONF13_water

Title:	fenoxasulfone_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367765
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_CONF13_water
Cl	0.527887	-3.384043	-0.864346
Cl	-2.840823	1.355451	1.286419
S	2.784672	-0.424194	0.037164
O	2.082044	3.149187	1.176887
O	2.538797	-0.791067	-1.352937
O	4.118861	-0.595151	0.602081
O	-3.737639	-0.633331	-0.561141
N	2.476683	1.872899	1.275214
C	1.602343	3.450453	-0.186534
C	1.784039	2.119061	-0.938897
C	2.320363	1.281889	0.161790
C	2.480509	4.556836	-0.730786
C	0.149291	3.858938	-0.072061
C	1.615603	-1.272453	1.117071
C	0.211070	-1.146141	0.635533
C	-0.371345	-2.036677	-0.260194
C	-0.582777	-0.097703	1.096085
C	-1.889837	0.047895	0.684545
C	-1.686205	-1.908872	-0.677263
C	-2.469701	-0.857568	-0.211428
C	-4.460436	-1.605489	-1.323480
C	-4.877010	-2.799226	-0.494888
H	0.847368	1.725404	-1.337236
H	2.491452	2.196880	-1.766463
H	2.172010	4.806146	-1.746000
H	2.399684	5.459989	-0.125002
H	3.526971	4.251223	-0.763160
H	-0.457429	3.058384	0.353831
H	0.035259	4.749277	0.547076
H	-0.245936	4.086466	-1.062129
H	1.745778	-0.834292	2.107497
H	1.967807	-2.305523	1.162417
H	-0.168868	0.604968	1.807653
H	-2.089642	-2.637284	-1.366003
H	-3.888995	-1.903778	-2.206013
H	-5.338787	-1.069024	-1.678352
H	-5.477851	-3.466278	-1.113279
H	-5.486104	-2.493002	0.355537
H	-4.028508	-3.372959	-0.122060

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	1.728876
Cl2	C18	1.725204
S3	O6	1.458910
S3	O5	1.458572
S3	C11	1.772522
S3	C14	1.803459
O4	C9	1.476412
O4	N8	1.339522
O7	C20	1.334259
O7	C21	1.431324
N8	C11	1.270213
C9	C13	1.513712
C9	C12	1.513760
C9	C10	1.540022
C10	H23	1.091326
C10	H24	1.091492
C10	C11	1.483244
C12	H26	1.090501
C12	H25	1.089948
C12	H27	1.090656
C13	H29	1.090430
C13	H28	1.091045
C13	H30	1.090050
C14	H31	1.090814
C14	C15	1.490150
C14	H32	1.092400
C15	C16	1.390895
C15	C17	1.393386
C16	C19	1.385329
C17	H33	1.082311
C17	C18	1.378031
C18	C20	1.399597
C19	H34	1.080605
C19	C20	1.391441
C21	H36	1.088682
C21	H35	1.092880
C21	C22	1.511657
C22	H39	1.090012
C22	H38	1.089950
C22	H37	1.090126

Solvation input


CPCM Dielectric	-0.04233462Eh
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	-2218.03640946	Eh
Nuclear Repulsion	2426.83347032	Eh
Electronic Energy	-4644.86987978	Eh
One Electron Energy	-7874.75559874	Eh
Two Electron Energy	3229.88571895	Eh
Potential Energy	-4430.06185618	Eh
Kinetic Energy	2212.02544672	Eh
Virial Ratio	2.00271740
Dispersion correction	-0.023506673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.44081	6.33312	-3.10769
y	14.28358	-13.91763	0.36594
z	-7.46318	6.48598	-0.97720
μ [Debye]			8.33251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03640946	Eh
Final Single Point Energy	-2218.05991613
CPCM Dielectric	-0.04233462	Eh
Nuclear Repulsion	2426.83347032	Eh
Dispersion correction	-0.023506673	Eh

Report data

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