fenoxasulfone_CONF117_water

Title:	fenoxasulfone_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367768
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_CONF117_water
Cl	-0.499928	1.578882	1.753126
Cl	-1.994610	-3.951365	-0.608218
S	2.599217	-0.370819	0.046854
O	0.737811	2.432308	-1.728404
O	2.392033	-1.366676	-0.998274
O	3.945342	-0.139997	0.563428
O	-3.739212	-1.699144	-0.372303
N	1.079205	1.174824	-1.419094
C	1.681584	3.388387	-1.119564
C	2.438687	2.529313	-0.092728
C	2.001864	1.183474	-0.543865
C	0.871231	4.510146	-0.511593
C	2.597530	3.870922	-2.226877
C	1.519279	-0.760985	1.443796
C	0.107459	-0.960556	1.013141
C	-0.867122	0.027268	1.079299
C	-0.274852	-2.192779	0.482894
C	-1.557662	-2.413515	0.036787
C	-2.164135	-0.175986	0.634227
C	-2.526721	-1.404111	0.093832
C	-4.754743	-0.693173	-0.366883
C	-5.995348	-1.287725	-0.982059
H	3.517728	2.665541	-0.157615
H	2.141000	2.722451	0.940561
H	0.323500	5.059387	-1.276418
H	0.160415	4.138715	0.224897
H	1.536256	5.212423	-0.011408
H	3.162736	3.046748	-2.664830
H	2.031407	4.363633	-3.017803
H	3.312798	4.589615	-1.826640
H	1.654645	0.032447	2.179358
H	1.946485	-1.676494	1.861410
H	0.449717	-2.994544	0.433649
H	-2.881951	0.628103	0.714130
H	-4.418174	0.175716	-0.940111
H	-4.949314	-0.367439	0.658958
H	-6.353561	-2.146501	-0.414308
H	-5.823278	-1.596206	-2.013171
H	-6.785129	-0.537080	-0.985896

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	1.731006
Cl2	C18	1.723931
S3	O6	1.460199
S3	C14	1.808298
S3	C11	1.766807
S3	O5	1.458406
O4	N8	1.339212
O4	C9	1.474951
O7	C21	1.429444
O7	C20	1.332089
N8	C11	1.271771
C9	C10	1.538052
C9	C12	1.511504
C9	C13	1.515896
C10	H24	1.092523
C10	H23	1.089540
C10	C11	1.485134
C12	H27	1.088869
C12	H26	1.088870
C12	H25	1.089326
C13	H28	1.091111
C13	H29	1.090332
C13	H30	1.090100
C14	H32	1.093189
C14	H31	1.090371
C14	C15	1.489472
C15	C17	1.394882
C15	C16	1.389238
C16	C19	1.386234
C17	H33	1.081782
C17	C18	1.375986
C18	C20	1.400438
C19	H34	1.080835
C19	C20	1.389887
C21	H35	1.094001
C21	H36	1.093760
C21	C22	1.506995
C22	H38	1.089936
C22	H37	1.090025
C22	H39	1.089604

Solvation input


CPCM Dielectric	-0.04474776Eh
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	-2218.03875743	Eh
Nuclear Repulsion	2425.73940617	Eh
Electronic Energy	-4643.77816360	Eh
One Electron Energy	-7873.55016342	Eh
Two Electron Energy	3229.77199983	Eh
Potential Energy	-4430.08002411	Eh
Kinetic Energy	2212.04126668	Eh
Virial Ratio	2.00271129
Dispersion correction	-0.022916957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84833	4.27813	-1.57020
y	25.09806	-22.11979	2.97827
z	-6.13043	7.94896	1.81853
μ [Debye]			9.72638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03875743	Eh
Final Single Point Energy	-2218.06167439
CPCM Dielectric	-0.04474776	Eh
Nuclear Repulsion	2425.73940617	Eh
Dispersion correction	-0.022916957	Eh

Report data

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