fluopyram_CONF52_octanol

Title:	fluopyram_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422510
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_CONF52_octanol
Cl	-2.713399	-3.471249	-0.250650
F	0.845838	1.008094	-1.026969
F	2.348788	1.691000	-2.398218
F	2.300754	-0.372027	-1.809176
F	-4.992121	1.678540	-0.085491
F	-3.235582	2.747588	-0.716202
F	-4.142750	1.295310	-2.020979
O	3.549729	-2.129482	0.501162
N	1.522635	-1.285925	1.031190
N	-1.215655	-0.159263	1.298243
C	-0.531288	-2.420429	1.731939
C	0.827735	-2.556298	1.049945
C	-1.434248	-1.445202	1.038743
C	3.352573	0.227620	0.757824
C	2.819692	-1.178172	0.731701
C	3.050809	1.189335	-0.208523
C	-2.438158	-1.814445	0.141967
C	-2.977849	0.481815	-0.154634
C	-3.226484	-0.848528	-0.453367
C	4.220577	0.553445	1.793166
C	3.591355	2.466606	-0.106944
C	-1.948012	0.779422	0.723591
C	2.139932	0.877638	-1.359501
C	4.751925	1.829071	1.894407
C	4.432758	2.787545	0.945658
C	-3.834105	1.555309	-0.746627
H	-0.980338	-3.410448	1.783348
H	-0.386413	-2.081862	2.759394
H	1.417066	-3.291998	1.598746
H	0.705105	-2.937698	0.032521
H	0.995780	-0.457965	1.273474
H	-4.013891	-1.138128	-1.137096
H	4.471247	-0.194032	2.534970
H	3.366413	3.221793	-0.847521
H	-1.701084	1.800738	0.984972
H	5.415864	2.072430	2.713145
H	4.843428	3.785553	1.016776

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	1.724791
F2	C23	1.342489
F3	C23	1.335706
F4	C23	1.337809
F5	C26	1.339137
F6	C26	1.334423
F7	C26	1.336725
O8	C15	1.221103
N9	H31	1.010839
N9	C15	1.335538
N9	C12	1.448132
N10	C22	1.322007
N10	C13	1.329948
C11	C13	1.498975
C11	H28	1.091458
C11	H27	1.088314
C11	C12	1.526604
C12	H30	1.093460
C12	H29	1.090756
C13	C17	1.395845
C14	C15	1.503628
C14	C20	1.389793
C14	C16	1.396347
C16	C23	1.500534
C16	C21	1.390658
C17	C19	1.381621
C18	C19	1.385956
C18	C26	1.495333
C18	C22	1.385790
C19	H32	1.082295
C20	H33	1.082511
C20	C24	1.385569
C21	C25	1.385255
C21	H34	1.081370
C22	H35	1.082765
C24	C25	1.385880
C24	H36	1.081837
C25	H37	1.081539

Solvation input


CPCM Dielectric	-0.02659281Eh
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	-1860.57215109	Eh
Nuclear Repulsion	2615.69377448	Eh
Electronic Energy	-4476.26592556	Eh
One Electron Energy	-7764.49693710	Eh
Two Electron Energy	3288.23101154	Eh
Potential Energy	-3715.37892135	Eh
Kinetic Energy	1854.80677027	Eh
Virial Ratio	2.00310835
Dispersion correction	-0.019311971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.30613	-24.14671	-0.84058
y	-5.33005	6.28727	0.95722
z	19.87927	-18.29357	1.58570
μ [Debye]			5.17010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57215109	Eh
Final Single Point Energy	-1860.59146306
CPCM Dielectric	-0.02659281	Eh
Nuclear Repulsion	2615.69377448	Eh
Dispersion correction	-0.019311971	Eh

Report data

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