fluopyram_CONF146_octanol

Title:	fluopyram_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422519
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF146_octanol
Cl	-1.695229	-2.265237	-1.467950
F	2.983153	-1.176558	-0.698876
F	4.999057	-1.869264	-0.943805
F	4.174558	-1.677769	1.025443
F	-6.485486	0.404289	1.520815
F	-6.762700	0.192270	-0.600330
F	-6.481738	-1.551975	0.622044
O	2.198324	0.451522	1.673709
N	1.511792	1.745962	-0.048378
N	-2.591051	1.044074	0.476485
C	-0.440548	0.292625	-0.362470
C	0.093515	1.603553	0.205110
C	-1.912756	0.102612	-0.163481
C	3.858379	1.363518	0.239031
C	2.444413	1.127099	0.686694
C	4.711853	0.315716	-0.118871
C	-2.573117	-1.037066	-0.634682
C	-4.608375	-0.190658	0.242341
C	-3.928112	-1.191984	-0.436354
C	4.348458	2.663369	0.254518
C	6.036047	0.582517	-0.440108
C	-3.893196	0.912247	0.677361
C	4.215986	-1.099846	-0.178867
C	5.675201	2.923984	-0.057442
C	6.519352	1.882447	-0.401042
C	-6.084770	-0.287460	0.451123
H	-0.214956	0.240536	-1.432001
H	0.088797	-0.548531	0.094224
H	-0.407424	2.454337	-0.252976
H	-0.088154	1.666819	1.277116
H	1.793987	2.204349	-0.900466
H	-4.433497	-2.075892	-0.802878
H	3.694571	3.480513	0.531589
H	6.706338	-0.215573	-0.728093
H	-4.375529	1.724059	1.208299
H	6.044500	3.940534	-0.030001
H	7.555024	2.074456	-0.647062

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.724363
F2	C23	1.340213
F3	C23	1.338034
F4	C23	1.336441
F5	C26	1.335414
F6	C26	1.339882
F7	C26	1.336337
O8	C15	1.221132
N9	C12	1.447773
N9	H31	1.007872
N9	C15	1.339068
N10	C22	1.324127
N10	C13	1.325138
C11	C12	1.525091
C11	H27	1.094304
C11	C13	1.497698
C11	H28	1.093764
C12	H29	1.088401
C12	H30	1.089130
C13	C17	1.398919
C14	C20	1.389255
C14	C15	1.501864
C14	C16	1.397999
C16	C23	1.501099
C16	C21	1.388476
C17	C19	1.378167
C18	C26	1.494223
C18	C19	1.387818
C18	C22	1.384602
C19	H32	1.082149
C20	H33	1.082618
C20	C24	1.387619
C21	H34	1.081283
C21	C25	1.387418
C22	H35	1.083319
C24	C25	1.383998
C24	H36	1.081900
C25	H37	1.081670

Solvation input


CPCM Dielectric	-0.03062894Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.57393985	Eh
Nuclear Repulsion	2462.56745481	Eh
Electronic Energy	-4323.14139465	Eh
One Electron Energy	-7459.04173851	Eh
Two Electron Energy	3135.90034386	Eh
Potential Energy	-3715.37093106	Eh
Kinetic Energy	1854.79699122	Eh
Virial Ratio	2.00311460
Dispersion correction	-0.017395612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.61618	-23.69298	0.92321
y	22.40811	-20.27827	2.12983
z	-0.40488	-1.51756	-1.92244
μ [Debye]			7.66102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57393985	Eh
Final Single Point Energy	-1860.59133546
CPCM Dielectric	-0.03062894	Eh
Nuclear Repulsion	2462.56745481	Eh
Dispersion correction	-0.017395612	Eh

Report data

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