fluopyram_CONF135_octanol

Title:	fluopyram_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422521
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_CONF135_octanol
Cl	-1.166765	-0.036481	2.617635
F	5.531094	-0.065229	-1.860290
F	5.332377	-1.195030	-0.046954
F	3.849036	-1.371430	-1.597017
F	-6.125095	1.032193	0.259309
F	-4.695957	2.480084	-0.429001
F	-5.488372	1.017156	-1.795022
O	2.531527	-1.802665	1.096521
N	0.903072	-1.168687	-0.340183
N	-2.750144	-1.738431	-0.582398
C	-0.894878	-2.525548	0.712146
C	0.198034	-2.430903	-0.352591
C	-1.971260	-1.513042	0.471034
C	2.616139	0.406295	0.233561
C	2.021995	-0.967561	0.367540
C	3.866837	0.627002	-0.348346
C	-2.160919	-0.366540	1.243507
C	-3.953285	0.268761	-0.182362
C	-3.160162	0.532791	0.922121
C	1.925377	1.478220	0.783179
C	4.406586	1.906323	-0.363931
C	-3.707594	-0.888509	-0.906131
C	4.643537	-0.501652	-0.960264
C	2.474246	2.751954	0.779669
C	3.716273	2.965142	0.206981
C	-5.065725	1.199775	-0.542597
H	-1.339668	-3.520578	0.649047
H	-0.455845	-2.432322	1.703627
H	0.910902	-3.241369	-0.206392
H	-0.238789	-2.560888	-1.342252
H	0.581150	-0.435072	-0.950905
H	-3.305353	1.419419	1.525430
H	0.956889	1.316720	1.238004
H	5.369799	2.094936	-0.817676
H	-4.298083	-1.148156	-1.776162
H	1.928022	3.573643	1.223114
H	4.151480	3.955117	0.195569

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	1.727863
F2	C23	1.337262
F3	C23	1.337688
F4	C23	1.339104
F5	C26	1.339180
F6	C26	1.337469
F7	C26	1.334372
O8	C15	1.220014
N9	H31	1.007376
N9	C15	1.339146
N9	C12	1.445829
N10	C22	1.320561
N10	C13	1.329353
C11	C12	1.528751
C11	H28	1.088336
C11	C13	1.497298
C11	H27	1.091744
C12	H30	1.089559
C12	H29	1.089225
C13	C17	1.395404
C14	C16	1.396987
C14	C15	1.502810
C14	C20	1.388616
C16	C21	1.388609
C16	C23	1.500522
C17	C19	1.382234
C18	C26	1.494684
C18	C19	1.385149
C18	C22	1.386896
C19	H32	1.082207
C20	C24	1.386964
C20	H33	1.082089
C21	H34	1.081313
C21	C25	1.386928
C22	H35	1.083073
C24	H36	1.081747
C24	C25	1.384215
C25	H37	1.081474

Solvation input


CPCM Dielectric	-0.02963364Eh
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	-1860.57210975	Eh
Nuclear Repulsion	2548.52810785	Eh
Electronic Energy	-4409.10021760	Eh
One Electron Energy	-7629.94725619	Eh
Two Electron Energy	3220.84703859	Eh
Potential Energy	-3715.38824795	Eh
Kinetic Energy	1854.81613819	Eh
Virial Ratio	2.00310326
Dispersion correction	-0.019396816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01151	-8.40266	-1.39115
y	-2.66622	4.46724	1.80102
z	2.74563	-3.26391	-0.51827
μ [Debye]			5.93257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57210975	Eh
Final Single Point Energy	-1860.59150657
CPCM Dielectric	-0.02963364	Eh
Nuclear Repulsion	2548.52810785	Eh
Dispersion correction	-0.019396816	Eh

Report data

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