fenoxasulfone_CONF58_octanol

Title:	fenoxasulfone_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367787
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_CONF58_octanol
Cl	0.609365	-3.303683	1.392986
Cl	-3.008197	0.662445	-1.712241
S	2.595939	-0.264185	0.324574
O	1.759508	2.863048	-1.712872
O	4.017472	-0.507934	0.110256
O	2.061116	-0.325156	1.678708
O	-3.858541	-1.125090	0.359242
N	1.967528	1.558560	-1.480906
C	1.848981	3.637151	-0.462699
C	2.237278	2.583734	0.592839
C	2.225447	1.366228	-0.257951
C	0.478738	4.232113	-0.209849
C	2.917217	4.690894	-0.661845
C	1.662185	-1.362085	-0.762827
C	0.207027	-1.350988	-0.446954
C	-0.361531	-2.164486	0.526579
C	-0.643891	-0.483335	-1.128819
C	-1.989328	-0.425039	-0.842956
C	-1.714730	-2.124421	0.821888
C	-2.551146	-1.242835	0.144507
C	-4.473420	-1.896828	1.391284
C	-5.924440	-1.496409	1.463845
H	3.222042	2.761600	1.030690
H	1.517432	2.516215	1.410014
H	0.490910	4.815157	0.711699
H	0.180119	4.897062	-1.021646
H	-0.279478	3.454051	-0.104434
H	3.024590	5.284572	0.246777
H	3.885313	4.238771	-0.882120
H	2.657820	5.370317	-1.474903
H	2.130727	-2.339270	-0.627388
H	1.868101	-1.042211	-1.785070
H	-0.238725	0.153583	-1.903847
H	-2.108718	-2.785960	1.580536
H	-3.974451	-1.705527	2.346188
H	-4.376582	-2.963276	1.166273
H	-6.443127	-1.688667	0.524277
H	-6.036897	-0.441517	1.715577
H	-6.417331	-2.079566	2.241621

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	1.729471
Cl2	C18	1.725216
S3	C11	1.770550
S3	O5	1.458116
S3	O6	1.457200
S3	C14	1.805470
O4	C9	1.473151
O4	N8	1.341182
O7	C20	1.330134
O7	C21	1.427854
N8	C11	1.264568
C9	C12	1.515084
C9	C10	1.540981
C9	C13	1.513658
C10	H24	1.091106
C10	H23	1.092296
C10	C11	1.485363
C12	H25	1.090568
C12	H27	1.091506
C12	H26	1.091029
C13	H29	1.090938
C13	H30	1.090856
C13	H28	1.090677
C14	H32	1.090734
C14	H31	1.092138
C14	C15	1.489088
C15	C17	1.393493
C15	C16	1.390253
C16	C19	1.385626
C17	C18	1.376705
C17	H33	1.081893
C18	C20	1.399826
C19	H34	1.080929
C19	C20	1.391269
C21	H35	1.094261
C21	C22	1.507003
C21	H36	1.094221
C22	H39	1.089931
C22	H37	1.090315
C22	H38	1.090327

Solvation input


CPCM Dielectric	-0.03240269Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04292858	Eh
Nuclear Repulsion	2391.81772058	Eh
Electronic Energy	-4609.86064916	Eh
One Electron Energy	-7805.42095105	Eh
Two Electron Energy	3195.56030189	Eh
Potential Energy	-4430.09864021	Eh
Kinetic Energy	2212.05571163	Eh
Virial Ratio	2.00270663
Dispersion correction	-0.021441277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20545	5.38046	-1.82499
y	20.86519	-20.03635	0.82885
z	5.54297	-4.97755	0.56542
μ [Debye]			5.29359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04292858	Eh
Final Single Point Energy	-2218.06436985
CPCM Dielectric	-0.03240269	Eh
Nuclear Repulsion	2391.81772058	Eh
Dispersion correction	-0.021441277	Eh

Report data

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