isoxaflutole_CONF11_gas

Title:	isoxaflutole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376906
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_CONF11_gas
S	0.253203	-2.286748	-0.441133
F	-4.127815	-0.461236	1.786024
F	-3.378675	1.450738	2.432004
F	-4.653055	1.328971	0.706053
O	3.875501	1.594881	0.078710
O	1.067957	-0.010933	-3.046633
O	1.668633	-1.987051	-0.588236
O	-0.224426	-3.096331	0.666951
N	4.453362	1.607901	-1.163656
C	1.865874	1.055949	1.258210
C	2.072963	-0.175555	2.108450
C	2.542060	1.149707	2.594794
C	2.617758	1.190128	0.008712
C	2.317728	0.927901	-1.303776
C	1.120389	0.369335	-1.900705
C	3.535118	1.208615	-1.978669
C	-0.128847	0.378270	-1.057630
C	-0.623944	-0.728040	-0.382460
C	-0.833565	1.574048	-0.976333
C	-1.769575	-0.647436	0.396646
C	-2.450947	0.555803	0.480934
C	-1.985057	1.664323	-0.217026
C	-0.320987	-3.017016	-1.963707
C	-3.662115	0.709952	1.354838
H	0.849293	1.424680	1.207616
H	2.809895	-0.890699	1.771116
H	1.190443	-0.622842	2.546253
H	1.984046	1.640031	3.380976
H	3.606142	1.338324	2.625724
H	3.745685	1.125945	-3.033609
H	-0.466057	2.448026	-1.498622
H	-2.107094	-1.521364	0.937826
H	-2.512273	2.607935	-0.166225
H	-1.394977	-3.178471	-1.908555
H	-0.069295	-2.367347	-2.798593
H	0.190771	-3.973525	-2.067631

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	1.454269
S1	C18	1.789525
S1	C23	1.783597
S1	O8	1.453067
F2	C24	1.332096
F3	C24	1.337680
F4	C24	1.336439
O5	N9	1.370243
O5	C13	1.323118
O6	C15	1.208513
N9	C16	1.291065
C10	C11	1.510760
C10	H25	1.082571
C10	C12	1.500825
C10	C13	1.464438
C11	H26	1.080876
C11	H27	1.081933
C11	C12	1.487583
C12	H29	1.081112
C12	H28	1.081610
C13	C14	1.371643
C14	C15	1.449807
C14	C16	1.419972
C15	C17	1.507132
C16	H30	1.078921
C17	C19	1.390367
C17	C18	1.387407
C18	C20	1.387794
C19	H31	1.082444
C19	C22	1.382256
C20	H32	1.081917
C20	C21	1.385336
C21	C24	1.501465
C21	C22	1.390330
C22	H33	1.082100
C23	H35	1.087407
C23	H34	1.087458
C23	H36	1.089773

Total SCF energy

	Value	Units
Total Energy	-1632.26472956	Eh
Nuclear Repulsion	2402.14536561	Eh
Electronic Energy	-4034.41009517	Eh
One Electron Energy	-7017.85224932	Eh
Two Electron Energy	2983.44215415	Eh
Potential Energy	-3259.03725797	Eh
Kinetic Energy	1626.77252841	Eh
Virial Ratio	2.00337613
Dispersion correction	-0.022245123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.69255	-19.84034	-1.14779
y	-4.20800	4.68784	0.47984
z	-3.63879	3.38607	-0.25272
μ [Debye]			3.22672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26472956	Eh
Final Single Point Energy	-1632.28697468
Nuclear Repulsion	2402.14536561	Eh
Dispersion correction	-0.022245123	Eh

Report data

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