fluopyram_CONF102_octanol

Title:	fluopyram_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422535
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_CONF102_octanol
Cl	-3.339960	-2.678973	1.984635
F	5.607713	-0.910533	0.112082
F	4.301904	-0.940279	-1.601911
F	5.916121	0.468292	-1.500577
F	-6.074729	1.184520	-0.333336
F	-4.679295	2.636719	0.415612
F	-4.725541	2.179509	-1.684354
O	2.811492	-1.832388	0.782328
N	1.129609	-1.000590	-0.490580
N	-1.666291	-0.343157	-0.712725
C	-0.785033	-2.354006	0.329207
C	0.374296	-2.221067	-0.646844
C	-1.866954	-1.331065	0.149021
C	2.786184	0.502290	0.327084
C	2.255384	-0.899377	0.223690
C	4.066749	0.862377	-0.100482
C	-3.069538	-1.401095	0.858888
C	-3.813083	0.562000	-0.248280
C	-4.054082	-0.455689	0.663257
C	1.978579	1.459040	0.930089
C	4.515621	2.163660	0.084175
C	-2.597225	0.577192	-0.910418
C	4.970253	-0.132766	-0.769323
C	2.435459	2.753927	1.124645
C	3.705357	3.105567	0.700806
C	-4.825646	1.639658	-0.467160
H	-1.213516	-3.353685	0.216427
H	-0.412591	-2.309853	1.357566
H	1.044244	-3.067759	-0.508712
H	0.011497	-2.268234	-1.673593
H	0.733215	-0.171467	-0.904816
H	-4.984727	-0.520852	1.211199
H	0.986068	1.187901	1.267738
H	5.499045	2.462290	-0.251411
H	-2.354195	1.349203	-1.630184
H	1.796722	3.483366	1.604430
H	4.070536	4.113647	0.842428

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	1.724357
F2	C23	1.337218
F3	C23	1.338645
F4	C23	1.338159
F5	C26	1.336139
F6	C26	1.339715
F7	C26	1.335298
O8	C15	1.221410
N9	H31	1.008050
N9	C15	1.337085
N9	C12	1.443773
N10	C22	1.323920
N10	C13	1.326210
C11	H28	1.094616
C11	C13	1.499809
C11	H27	1.093469
C11	C12	1.521313
C12	H30	1.089982
C12	H29	1.088484
C13	C17	1.398222
C14	C16	1.397255
C14	C15	1.502368
C14	C20	1.389680
C16	C21	1.388856
C16	C23	1.501325
C17	C19	1.378909
C18	C19	1.387325
C18	C26	1.494837
C18	C22	1.384546
C19	H32	1.081937
C20	C24	1.386839
C20	H33	1.082867
C21	H34	1.081166
C21	C25	1.387065
C22	H35	1.083110
C24	H36	1.081785
C24	C25	1.384172
C25	H37	1.081498

Solvation input


CPCM Dielectric	-0.02834182Eh
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	-1860.57438780	Eh
Nuclear Repulsion	2497.32485501	Eh
Electronic Energy	-4357.89924281	Eh
One Electron Energy	-7527.73841731	Eh
Two Electron Energy	3169.83917450	Eh
Potential Energy	-3715.39144939	Eh
Kinetic Energy	1854.81706160	Eh
Virial Ratio	2.00310399
Dispersion correction	-0.017947174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02384	-11.07120	-2.04736
y	0.10008	1.42183	1.52190
z	2.96908	-3.15606	-0.18699
μ [Debye]			6.50166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.5743878	Eh
Final Single Point Energy	-1860.59233497
CPCM Dielectric	-0.02834182	Eh
Nuclear Repulsion	2497.32485501	Eh
Dispersion correction	-0.017947174	Eh

Report data

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