fluindapyr_CONF8_octanol

Title:	fluindapyr_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422595
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF8_octanol
F	4.839467	1.693595	-0.655211
F	-2.265642	-1.838210	-1.850442
F	-2.509368	0.168700	-2.663131
O	-0.926618	0.776626	1.798650
N	-0.555755	0.548237	-0.420525
N	-4.895102	0.044265	0.967823
N	-4.802045	-0.413267	-0.271609
C	3.946661	-0.667006	0.963965
C	2.861330	-1.440168	1.750799
C	1.509672	-1.218792	1.047134
C	3.109121	0.341944	0.208144
C	1.748670	0.049912	0.269995
C	4.949546	-0.024128	1.921930
C	4.689777	-1.579735	-0.017654
C	1.087010	-2.372090	0.137577
C	0.825321	0.845036	-0.403884
C	3.526923	1.416725	-0.552180
C	1.278139	1.932976	-1.143239
C	2.631118	2.220788	-1.229025
C	-1.347451	0.542378	0.676397
C	-2.773653	0.229568	0.466182
C	-3.531285	-0.311233	-0.600902
C	-3.714379	0.434127	1.455394
C	-3.149132	-0.808616	-1.945144
C	-6.171066	0.071724	1.647730
H	2.802227	-1.035949	2.764330
H	3.110369	-2.499073	1.849192
H	0.728246	-1.075310	1.794444
H	5.395504	-0.787020	2.563780
H	5.765696	0.472831	1.397515
H	4.467780	0.710499	2.569443
H	5.406323	-1.020582	-0.621616
H	5.246070	-2.348739	0.522782
H	4.008139	-2.086482	-0.702070
H	0.957495	-3.286487	0.718944
H	1.828813	-2.573355	-0.636349
H	0.138749	-2.165207	-0.360076
H	0.566893	2.563432	-1.662187
H	2.981503	3.063188	-1.811040
H	-0.997138	0.584689	-1.325442
H	-3.608745	0.832037	2.451871
H	-4.018238	-1.133956	-2.516308
H	-6.145239	-0.565649	2.529098
H	-6.420225	1.087795	1.945614
H	-6.930792	-0.295323	0.965194

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.345379
F2	C24	1.359995
F3	C24	1.371113
O4	C20	1.221239
N5	C20	1.352795
N5	C16	1.412706
N5	H40	1.007483
N6	N7	1.324457
N6	C25	1.446068
N6	C23	1.335599
N7	C22	1.316691
C8	C11	1.513512
C8	C13	1.528649
C8	C9	1.547524
C8	C14	1.532603
C9	H27	1.092237
C9	H26	1.092763
C9	C10	1.539848
C10	C15	1.528409
C10	C12	1.506876
C10	H28	1.090727
C11	C12	1.392816
C11	C17	1.381233
C12	C16	1.392447
C13	H30	1.089991
C13	H31	1.091352
C13	H29	1.092179
C14	H33	1.092200
C14	H34	1.090802
C14	H32	1.091265
C15	H35	1.091276
C15	H36	1.090752
C15	H37	1.090714
C16	C18	1.391152
C17	C19	1.380979
C18	C19	1.385910
C18	H38	1.082891
C19	H39	1.082196
C20	C21	1.475158
C21	C23	1.380344
C21	C22	1.416030
C22	C24	1.483380
C23	H41	1.078173
C24	H42	1.089688
C25	H43	1.087989
C25	H45	1.085248
C25	H44	1.087757

Solvation input


CPCM Dielectric	-0.02722266Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.14587901	Eh
Nuclear Repulsion	2293.58512196	Eh
Electronic Energy	-3530.73100097	Eh
One Electron Energy	-6251.93261644	Eh
Two Electron Energy	2721.20161547	Eh
Potential Energy	-2469.29290592	Eh
Kinetic Energy	1232.14702691	Eh
Virial Ratio	2.00405703
Dispersion correction	-0.023860219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38939	-16.84021	-2.45082
y	-10.84021	10.64085	-0.19935
z	16.35466	-16.15095	0.20371
μ [Debye]			6.27148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14587901	Eh
Final Single Point Energy	-1237.16973923
CPCM Dielectric	-0.02722266	Eh
Nuclear Repulsion	2293.58512196	Eh
Dispersion correction	-0.023860219	Eh

Report data

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