fluopyram_CONF71_octanol

Title:	fluopyram_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422503
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_CONF71_octanol
Cl	-3.260356	-2.462723	2.261552
F	4.976907	0.683017	-2.139578
F	4.224358	-1.075540	-1.166900
F	2.889637	0.206788	-2.268116
F	-4.233281	1.753019	-2.244059
F	-5.710843	0.995541	-0.873308
F	-4.350454	2.535346	-0.245346
O	2.849445	-1.757357	1.719703
N	1.428675	-1.155019	0.060680
N	-1.320603	-0.610128	-0.626043
C	-0.569776	-2.425853	0.803629
C	0.703573	-2.401328	-0.028217
C	-1.612272	-1.440280	0.366217
C	2.991181	0.459413	0.885861
C	2.429988	-0.935416	0.919140
C	3.689550	1.003494	-0.194765
C	-2.871251	-1.385872	0.972297
C	-3.478241	0.375031	-0.498723
C	-3.814782	-0.476189	0.544141
C	2.818526	1.222495	2.034895
C	4.164960	2.308357	-0.125104
C	-2.213235	0.270424	-1.051465
C	3.945270	0.204310	-1.439246
C	3.289528	2.523849	2.098383
C	3.957141	3.069483	1.013686
C	-4.445117	1.412880	-0.970487
H	-0.990581	-3.434480	0.757853
H	-0.328666	-2.256924	1.857494
H	1.353705	-3.208013	0.304997
H	0.476234	-2.590498	-1.077271
H	1.046038	-0.381316	-0.459700
H	-4.787857	-0.441186	1.016094
H	2.297786	0.798711	2.883943
H	4.708375	2.743747	-0.952209
H	-1.896123	0.910710	-1.865425
H	3.136183	3.108640	2.995487
H	4.328534	4.084461	1.053214

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	1.724294
F2	C23	1.335627
F3	C23	1.337938
F4	C23	1.342160
F5	C26	1.335123
F6	C26	1.336293
F7	C26	1.339672
O8	C15	1.221651
N9	H31	1.007880
N9	C15	1.337089
N9	C12	1.444632
N10	C13	1.326199
N10	C22	1.324065
C11	H27	1.093847
C11	H28	1.094213
C11	C13	1.499827
C11	C12	1.521179
C12	H30	1.089946
C12	H29	1.088322
C13	C17	1.398328
C14	C15	1.503859
C14	C16	1.396960
C14	C20	1.390102
C16	C21	1.390516
C16	C23	1.500940
C17	C19	1.378801
C18	C19	1.387588
C18	C22	1.384452
C18	C26	1.494838
C19	H32	1.082054
C20	H33	1.082426
C20	C24	1.385423
C21	H34	1.081188
C21	C25	1.385404
C22	H35	1.083078
C24	H36	1.081800
C24	C25	1.385637
C25	H37	1.081515

Solvation input


CPCM Dielectric	-0.02601914Eh
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	-1860.57391721	Eh
Nuclear Repulsion	2528.67086281	Eh
Electronic Energy	-4389.24478002	Eh
One Electron Energy	-7590.33017242	Eh
Two Electron Energy	3201.08539240	Eh
Potential Energy	-3715.38485459	Eh
Kinetic Energy	1854.81093738	Eh
Virial Ratio	2.00310704
Dispersion correction	-0.018154566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.16592	-16.48417	-1.31825
y	-2.09177	3.31219	1.22043
z	11.37434	-11.32149	0.05286
μ [Debye]			4.56819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57391721	Eh
Final Single Point Energy	-1860.59207177
CPCM Dielectric	-0.02601914	Eh
Nuclear Repulsion	2528.67086281	Eh
Dispersion correction	-0.018154566	Eh

Report data

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