fluopyram_CONF136_octanol

Title:	fluopyram_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422520
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_CONF136_octanol
Cl	-1.430611	-0.745729	-2.376951
F	4.023169	-0.965249	1.413721
F	5.273621	-1.226502	-0.318901
F	5.713229	0.320186	1.101396
F	-4.538148	2.591583	0.374324
F	-6.046965	1.093320	0.073829
F	-5.287143	1.468110	2.051037
O	2.401539	-2.051638	-0.931951
N	0.953819	-1.074827	0.505730
N	-2.625426	-1.516998	1.313325
C	-0.920387	-2.651326	0.068614
C	0.295024	-2.291900	0.924010
C	-1.972615	-1.590270	0.158065
C	2.539242	0.301425	-0.649028
C	1.966544	-1.059992	-0.370479
C	3.844794	0.648828	-0.292224
C	-2.255804	-0.679056	-0.860572
C	-3.874942	0.348728	0.542762
C	-3.214182	0.298472	-0.674021
C	1.762940	1.213635	-1.350868
C	4.351742	1.891824	-0.646680
C	-3.544754	-0.588765	1.509326
C	4.712594	-0.306259	0.473386
C	2.276875	2.449666	-1.714324
C	3.572154	2.787771	-1.362951
C	-4.936713	1.376239	0.767113
H	-0.609964	-2.837558	-0.957814
H	-1.337377	-3.583809	0.453670
H	-0.009066	-2.166998	1.962789
H	1.008395	-3.114471	0.894000
H	0.689357	-0.210676	0.951184
H	-3.431290	1.003452	-1.466123
H	0.751971	0.952964	-1.635065
H	5.356455	2.179049	-0.369322
H	-4.031479	-0.599928	2.476669
H	1.662525	3.144383	-2.270970
H	3.980664	3.750489	-1.638381

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	1.727656
F2	C23	1.339330
F3	C23	1.337654
F4	C23	1.337199
F5	C26	1.337983
F6	C26	1.339158
F7	C26	1.334055
O8	C15	1.219768
N9	H31	1.007535
N9	C15	1.339244
N9	C12	1.445765
N10	C13	1.328968
N10	C22	1.321059
C11	C13	1.497005
C11	H27	1.088393
C11	H28	1.091638
C11	C12	1.529089
C12	H29	1.089556
C12	H30	1.089230
C13	C17	1.395754
C14	C16	1.397306
C14	C15	1.503007
C14	C20	1.388291
C16	C21	1.388407
C16	C23	1.500475
C17	C19	1.381612
C18	C26	1.494480
C18	C22	1.386421
C18	C19	1.385529
C19	H32	1.082385
C20	C24	1.387084
C20	H33	1.082024
C21	C25	1.386911
C21	H34	1.081145
C22	H35	1.082949
C24	C25	1.384025
C24	H36	1.081625
C25	H37	1.081466

Solvation input


CPCM Dielectric	-0.02962738Eh
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	-1860.57205918	Eh
Nuclear Repulsion	2553.78704247	Eh
Electronic Energy	-4414.35910165	Eh
One Electron Energy	-7640.47333459	Eh
Two Electron Energy	3226.11423294	Eh
Potential Energy	-3715.39150264	Eh
Kinetic Energy	1854.81944346	Eh
Virial Ratio	2.00310144
Dispersion correction	-0.019501916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46346	-7.81203	-1.34857
y	-3.39814	5.27328	1.87515
z	-2.42226	2.67597	0.25371
μ [Debye]			5.90617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57205918	Eh
Final Single Point Energy	-1860.5915611
CPCM Dielectric	-0.02962738	Eh
Nuclear Repulsion	2553.78704247	Eh
Dispersion correction	-0.019501916	Eh

Report data

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