isoxaflutole_CONF1_water

Title:	isoxaflutole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376889
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_CONF1_water
S	-0.200012	-2.292416	-0.492968
F	-4.715047	1.324742	-1.041685
F	-5.048322	-0.484015	0.072665
F	-4.967629	1.406488	1.091436
O	3.936957	1.813295	-0.982414
O	1.683931	-0.536218	1.745378
O	-1.077187	-2.888859	-1.497718
O	1.183466	-2.006676	-0.866609
N	2.847731	2.335366	-1.649669
C	4.567019	0.307341	0.757750
C	5.757649	-0.309725	0.050264
C	5.952665	0.889629	0.895209
C	3.549371	0.985258	-0.024873
C	2.173193	0.936025	-0.024582
C	1.299177	0.152781	0.820421
C	1.813519	1.807801	-1.085860
C	-0.176734	0.272641	0.555366
C	-0.948426	-0.765281	0.042909
C	-0.810852	1.456700	0.908205
C	-2.319175	-0.638494	-0.107484
C	-2.938817	0.539915	0.277558
C	-2.183040	1.592151	0.775778
C	-0.224480	-3.314503	0.952932
C	-4.420546	0.694151	0.102822
H	4.179811	-0.237475	1.605224
H	5.813228	-0.198177	-1.024296
H	6.078825	-1.272318	0.423899
H	6.415409	0.769660	1.864952
H	6.159471	1.834031	0.410138
H	0.827412	2.061269	-1.444048
H	-0.230101	2.282523	1.298343
H	-2.895219	-1.454414	-0.522146
H	-2.645902	2.525515	1.067498
H	0.347238	-2.840376	1.746683
H	-1.254425	-3.463121	1.269204
H	0.225460	-4.271526	0.688698

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	C18	1.783095
S1	O7	1.461062
S1	C23	1.770844
S1	O8	1.461255
F2	C24	1.339504
F3	C24	1.335323
F4	C24	1.335695
O5	C13	1.323916
O5	N9	1.379928
O6	C15	1.215854
N9	C16	1.290659
C10	H25	1.079336
C10	C11	1.516215
C10	C13	1.451784
C10	C12	1.509294
C11	H26	1.081763
C11	H27	1.081361
C11	C12	1.480004
C12	H28	1.081169
C12	H29	1.081646
C13	C14	1.377058
C14	C16	1.419743
C14	C15	1.446169
C15	C17	1.504305
C16	H30	1.079329
C17	C19	1.388739
C17	C18	1.391188
C18	C20	1.384791
C19	H31	1.082341
C19	C22	1.385202
C20	H32	1.081433
C20	C21	1.385951
C21	C22	1.388028
C21	C24	1.499947
C22	H33	1.081901
C23	H34	1.087060
C23	H36	1.090027
C23	H35	1.087613

Solvation input


CPCM Dielectric	-0.04421008Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1632.28929088	Eh
Nuclear Repulsion	2310.16711302	Eh
Electronic Energy	-3942.45640389	Eh
One Electron Energy	-6834.58053474	Eh
Two Electron Energy	2892.12413085	Eh
Potential Energy	-3259.00080700	Eh
Kinetic Energy	1626.71151612	Eh
Virial Ratio	2.00342887
Dispersion correction	-0.018812942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.31358	-35.17708	0.13651
y	-5.93980	6.52588	0.58608
z	6.69980	-4.24271	2.45709
μ [Debye]			6.43000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28929088	Eh
Final Single Point Energy	-1632.30810382
CPCM Dielectric	-0.04421008	Eh
Nuclear Repulsion	2310.16711302	Eh
Dispersion correction	-0.018812942	Eh

Report data

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