isoxaflutole_CONF8_gas

Title:	isoxaflutole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376901
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F3NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
isoxaflutole_CONF8_gas
S	0.016948	-2.478108	-0.534654
F	-3.994979	-0.317143	1.977523
F	-3.489458	1.764394	2.212713
F	-4.637796	1.124443	0.512027
O	4.028165	1.392278	0.050957
O	1.103309	-0.236333	-2.958599
O	1.460170	-2.292215	-0.546082
O	-0.617902	-3.296283	0.484193
N	4.531051	1.479611	-1.222239
C	2.107345	0.727695	1.312946
C	2.808417	0.958140	2.620054
C	1.773808	1.927142	2.170669
C	2.795854	0.911035	0.037185
C	2.438126	0.664345	-1.262596
C	1.201297	0.148134	-1.816972
C	3.598561	1.032272	-1.994749
C	-0.031306	0.248977	-0.955269
C	-0.698717	-0.844816	-0.420523
C	-0.555648	1.516378	-0.732341
C	-1.852428	-0.692458	0.331752
C	-2.366851	0.576812	0.535395
C	-1.716727	1.681452	0.000295
C	-0.504346	-3.075547	-2.131591
C	-3.628924	0.781110	1.317993
H	1.376619	-0.068743	1.299277
H	3.844286	1.267180	2.603638
H	2.561463	0.272513	3.419104
H	0.805050	1.928385	2.652126
H	2.103574	2.897738	1.823864
H	3.753141	0.989923	-3.061763
H	-0.044271	2.384366	-1.128052
H	-2.322315	-1.563729	0.767748
H	-2.103906	2.679099	0.161115
H	-1.589917	-3.140564	-2.152770
H	-0.141900	-2.410779	-2.911182
H	-0.074103	-4.069223	-2.253790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O7	1.455190
S1	C18	1.786853
S1	C23	1.782944
S1	O8	1.452754
F2	C24	1.332342
F3	C24	1.336721
F4	C24	1.336144
O5	N9	1.371696
O5	C13	1.323017
O6	C15	1.208606
N9	C16	1.290899
C10	C11	1.501046
C10	C13	1.461241
C10	H25	1.080954
C10	C12	1.511823
C11	C12	1.487053
C11	H26	1.081110
C11	H27	1.081458
C12	H29	1.082163
C12	H28	1.081801
C13	C14	1.370495
C14	C15	1.450363
C14	C16	1.420573
C15	C17	1.507319
C16	H30	1.078984
C17	C19	1.389581
C17	C18	1.388443
C18	C20	1.385705
C19	H31	1.082357
C19	C22	1.382790
C20	H32	1.081665
C20	C21	1.384611
C21	C24	1.499008
C21	C22	1.388965
C22	H33	1.082160
C23	H35	1.086759
C23	H34	1.087722
C23	H36	1.089694

Total SCF energy

	Value	Units
Total Energy	-1632.26597490	Eh
Nuclear Repulsion	2381.03505272	Eh
Electronic Energy	-4013.30102762	Eh
One Electron Energy	-6975.59040183	Eh
Two Electron Energy	2962.28937421	Eh
Potential Energy	-3259.05940610	Eh
Kinetic Energy	1626.79343120	Eh
Virial Ratio	2.00336401
Dispersion correction	-0.021130889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95986	-19.87598	-0.91612
y	-1.25524	2.06359	0.80835
z	-3.17526	3.01484	-0.16042
μ [Debye]			3.13213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.2659749	Eh
Final Single Point Energy	-1632.28710579
Nuclear Repulsion	2381.03505272	Eh
Dispersion correction	-0.021130889	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License