fenoxasulfone_CONF78_water

Title:	fenoxasulfone_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367754
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_CONF78_water
Cl	-0.290321	-0.353960	2.671235
Cl	-1.438333	-2.150836	-3.150793
S	2.930427	-0.367941	0.219054
O	1.431380	2.897752	1.482396
O	3.083859	-0.536467	-1.223287
O	4.117220	-0.333441	1.065353
O	-3.286339	-0.850009	-1.393995
N	2.154568	1.772941	1.516233
C	0.730086	3.041929	0.190637
C	1.161219	1.790086	-0.595741
C	2.021044	1.136315	0.424326
C	1.219584	4.327545	-0.441048
C	-0.754937	3.069550	0.483312
C	1.831537	-1.659831	0.836043
C	0.447936	-1.477318	0.311191
C	-0.566003	-0.868945	1.042165
C	0.146493	-1.869383	-0.993102
C	-1.100060	-1.652749	-1.535218
C	-1.827220	-0.645146	0.512242
C	-2.111022	-1.027732	-0.793733
C	-4.347719	-0.219458	-0.671409
C	-5.552944	-0.162781	-1.573347
H	0.315739	1.168834	-0.897876
H	1.727698	2.035056	-1.496055
H	2.297038	4.301856	-0.607752
H	0.734237	4.470433	-1.406809
H	0.982577	5.190587	0.182164
H	-1.310742	3.148924	-0.451168
H	-1.080417	2.160023	0.988767
H	-1.019572	3.925841	1.104668
H	1.893046	-1.633400	1.922881
H	2.283142	-2.593610	0.491408
H	0.904420	-2.362222	-1.587570
H	-2.579931	-0.169628	1.124812
H	-4.041358	0.786563	-0.369837
H	-4.570895	-0.791664	0.233569
H	-5.355590	0.419838	-2.473010
H	-6.372533	0.316419	-1.038753
H	-5.882961	-1.159549	-1.865414

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	1.730630
Cl2	C18	1.724124
S3	C11	1.769718
S3	O5	1.460236
S3	O6	1.458043
S3	C14	1.804775
O4	N8	1.337664
O4	C9	1.476903
O7	C21	1.430473
O7	C20	1.331642
N8	C11	1.270977
C9	C12	1.513751
C9	C10	1.539928
C9	C13	1.513841
C10	H23	1.091822
C10	H24	1.091547
C10	C11	1.485682
C12	H27	1.090599
C12	H26	1.090263
C12	H25	1.090577
C13	H30	1.090573
C13	H29	1.090257
C13	H28	1.090171
C14	H32	1.093007
C14	H31	1.088898
C14	C15	1.491017
C15	C17	1.394906
C15	C16	1.390149
C16	C19	1.386208
C17	H33	1.082005
C17	C18	1.376486
C18	C20	1.400889
C19	C20	1.390139
C19	H34	1.080710
C21	H35	1.094021
C21	C22	1.506410
C21	H36	1.093715
C22	H37	1.089856
C22	H38	1.089564
C22	H39	1.089844

Solvation input


CPCM Dielectric	-0.04462251Eh
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	-2218.03829433	Eh
Nuclear Repulsion	2470.98204344	Eh
Electronic Energy	-4689.02033777	Eh
One Electron Energy	-7962.47635366	Eh
Two Electron Energy	3273.45601589	Eh
Potential Energy	-4430.07506535	Eh
Kinetic Energy	2212.03677102	Eh
Virial Ratio	2.00271312
Dispersion correction	-0.025050417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26787	14.22684	-4.04103
y	21.14027	-20.48489	0.65538
z	-4.04198	3.63943	-0.40255
μ [Debye]			10.45587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03829433	Eh
Final Single Point Energy	-2218.06334475
CPCM Dielectric	-0.04462251	Eh
Nuclear Repulsion	2470.98204344	Eh
Dispersion correction	-0.025050417	Eh

Report data

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