fluopyram_CONF51_octanol

Title:	fluopyram_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422511
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_CONF51_octanol
Cl	-2.672491	-3.477548	-0.199061
F	0.828832	1.021836	-1.026912
F	2.312490	1.682203	-2.430003
F	2.259120	-0.375568	-1.821528
F	-4.140142	1.258275	-2.035971
F	-5.006681	1.638937	-0.107979
F	-3.264146	2.732397	-0.734543
O	3.538411	-2.118453	0.470039
N	1.528975	-1.272309	1.058779
N	-1.214141	-0.131624	1.313448
C	-0.524340	-2.381561	1.792477
C	0.833555	-2.541099	1.113966
C	-1.423821	-1.422778	1.073575
C	3.351197	0.239175	0.724819
C	2.814901	-1.166009	0.715974
C	3.047539	1.193700	-0.247751
C	-2.416817	-1.812692	0.173648
C	-2.974886	0.474198	-0.156722
C	-3.210719	-0.862194	-0.438603
C	4.227447	0.570546	1.751357
C	3.598474	2.467536	-0.163823
C	-1.949685	0.792659	0.719542
C	2.115404	0.879377	-1.380887
C	4.768666	1.843249	1.835918
C	4.450738	2.793471	0.878642
C	-3.843277	1.530664	-0.761365
H	-0.977413	-3.367889	1.873220
H	-0.377317	-2.013436	2.809413
H	1.420995	-3.263312	1.682643
H	0.709329	-2.949551	0.107411
H	1.014116	-0.439638	1.309380
H	-3.992211	-1.168899	-1.121578
H	4.479302	-0.170370	2.499171
H	3.373765	3.217746	-0.909376
H	-1.710393	1.819375	0.966234
H	5.439020	2.090006	2.648254
H	4.868945	3.789218	0.935118

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	1.725116
F2	C23	1.341961
F3	C23	1.335671
F4	C23	1.337799
F5	C26	1.336767
F6	C26	1.338710
F7	C26	1.334269
O8	C15	1.221106
N9	C12	1.447924
N9	H31	1.010555
N9	C15	1.335073
N10	C22	1.322138
N10	C13	1.329881
C11	C12	1.526338
C11	H28	1.091463
C11	C13	1.498383
C11	H27	1.088411
C12	H29	1.090904
C12	H30	1.093352
C13	C17	1.395687
C14	C15	1.504072
C14	C20	1.389749
C14	C16	1.396144
C16	C23	1.500557
C16	C21	1.390407
C17	C19	1.381513
C18	C22	1.385746
C18	C26	1.495265
C18	C19	1.386008
C19	H32	1.082244
C20	H33	1.082411
C20	C24	1.385583
C21	C25	1.385396
C21	H34	1.081276
C22	H35	1.082711
C24	C25	1.385777
C24	H36	1.081736
C25	H37	1.081480

Solvation input


CPCM Dielectric	-0.02665636Eh
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	-1860.57205447	Eh
Nuclear Repulsion	2616.79228716	Eh
Electronic Energy	-4477.36434163	Eh
One Electron Energy	-7766.71000841	Eh
Two Electron Energy	3289.34566678	Eh
Potential Energy	-3715.38386667	Eh
Kinetic Energy	1854.81181220	Eh
Virial Ratio	2.00310557
Dispersion correction	-0.019331175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48681	-24.28807	-0.80125
y	-5.07643	6.04207	0.96564
z	19.99858	-18.37191	1.62667
μ [Debye]			5.22186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57205447	Eh
Final Single Point Energy	-1860.59138564
CPCM Dielectric	-0.02665636	Eh
Nuclear Repulsion	2616.79228716	Eh
Dispersion correction	-0.019331175	Eh

Report data

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