isoxaflutole_CONF2_gas

Title:	isoxaflutole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376905
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_CONF2_gas
S	-0.401074	-2.330629	0.768876
F	-5.045432	-0.043573	-1.025414
F	-4.844501	0.706876	0.977931
F	-4.742023	2.060083	-0.694854
O	3.971785	1.742675	0.934306
O	1.690438	-0.877713	-1.502813
O	0.922625	-2.030481	1.288340
O	-1.442194	-2.865120	1.630054
N	2.916600	2.193248	1.689665
C	4.547610	0.289494	-0.872270
C	5.766195	1.075591	-1.296094
C	5.923230	-0.057455	-0.352114
C	3.561217	0.883217	0.017904
C	2.199096	0.744253	0.124531
C	1.314902	-0.092359	-0.661763
C	1.874214	1.601702	1.210664
C	-0.162496	0.137913	-0.470047
C	-1.032706	-0.812980	0.056113
C	-0.692140	1.337508	-0.922315
C	-2.392262	-0.573902	0.136370
C	-2.909427	0.623781	-0.342143
C	-2.056792	1.579849	-0.868454
C	-0.239330	-3.427267	-0.629033
C	-4.392685	0.845139	-0.270772
H	4.116763	-0.384788	-1.597581
H	5.879402	2.080992	-0.913504
H	6.083961	0.949458	-2.322247
H	6.350375	-0.983831	-0.710779
H	6.140891	0.164151	0.683881
H	0.907735	1.787545	1.654562
H	-0.033509	2.094119	-1.329673
H	-3.037455	-1.317642	0.587248
H	-2.439920	2.521030	-1.236599
H	-1.220581	-3.601955	-1.064101
H	0.439520	-2.998108	-1.360447
H	0.163670	-4.364057	-0.244932

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	1.791717
S1	O8	1.453010
S1	C23	1.784076
S1	O7	1.453310
F2	C24	1.336178
F3	C24	1.335108
F4	C24	1.333406
O5	N9	1.373681
O5	C13	1.321751
O6	C15	1.210443
N9	C16	1.290712
C10	H25	1.079982
C10	C12	1.511048
C10	C11	1.510803
C10	C13	1.455296
C11	H26	1.081676
C11	H27	1.081607
C11	C12	1.483088
C12	H29	1.081560
C12	H28	1.081326
C13	C14	1.373337
C14	C16	1.421426
C14	C15	1.449130
C15	C17	1.507476
C16	H30	1.079660
C17	C19	1.387118
C17	C18	1.392231
C18	C20	1.382748
C19	H31	1.082680
C19	C22	1.387049
C20	H32	1.082919
C20	C21	1.389561
C21	C24	1.501382
C21	C22	1.384939
C22	H33	1.080805
C23	H35	1.086269
C23	H36	1.089733
C23	H34	1.087499

Total SCF energy

	Value	Units
Total Energy	-1632.26862377	Eh
Nuclear Repulsion	2305.80668325	Eh
Electronic Energy	-3938.07530702	Eh
One Electron Energy	-6825.56091595	Eh
Two Electron Energy	2887.48560892	Eh
Potential Energy	-3259.03295789	Eh
Kinetic Energy	1626.76433412	Eh
Virial Ratio	2.00338358
Dispersion correction	-0.018698957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.76558	-35.12409	0.64149
y	-6.04683	6.31558	0.26875
z	-6.71027	4.90011	-1.81016
μ [Debye]			4.92901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26862377	Eh
Final Single Point Energy	-1632.28732273
Nuclear Repulsion	2305.80668325	Eh
Dispersion correction	-0.018698957	Eh

Report data

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