fluopyram_CONF79_octanol

Title:	fluopyram_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422502
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_CONF79_octanol
Cl	-3.275071	-2.492257	2.101001
F	3.244020	0.086358	-2.187796
F	5.287633	0.565508	-1.746855
F	4.372453	-1.144223	-0.827935
F	-4.293346	2.577986	-0.255334
F	-4.204440	1.865969	-2.281850
F	-5.688860	1.089961	-0.929143
O	2.572768	-1.699240	1.814669
N	1.408204	-1.161451	-0.050410
N	-1.334882	-0.619859	-0.773795
C	-0.595879	-2.464830	0.625713
C	0.694100	-2.410990	-0.178977
C	-1.627701	-1.459352	0.209893
C	2.841640	0.486877	0.926763
C	2.275766	-0.906466	0.934087
C	3.707116	0.979557	-0.052612
C	-2.878842	-1.394197	0.831698
C	-3.467420	0.411259	-0.591553
C	-3.808567	-0.456119	0.436443
C	2.487975	1.304900	1.993521
C	4.172651	2.287166	0.029710
C	-2.214728	0.287746	-1.167985
C	4.152229	0.121750	-1.200692
C	2.948520	2.609442	2.068047
C	3.787043	3.102480	1.081330
C	-4.415309	1.484438	-1.019969
H	-1.017733	-3.469915	0.532729
H	-0.374521	-2.339573	1.689648
H	1.342365	-3.222803	0.147517
H	0.492007	-2.574300	-1.236793
H	1.098013	-0.405938	-0.640424
H	-4.774433	-0.410655	0.922175
H	1.833284	0.922179	2.766035
H	4.843939	2.682847	-0.719824
H	-1.897087	0.936026	-1.975418
H	2.654630	3.237267	2.898520
H	4.152012	4.119321	1.131005

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	1.724489
F2	C23	1.341816
F3	C23	1.335798
F4	C23	1.337959
F5	C26	1.339921
F6	C26	1.335056
F7	C26	1.336336
O8	C15	1.221526
N9	H31	1.007539
N9	C15	1.336756
N9	C12	1.444930
N10	C13	1.325946
N10	C22	1.324108
C11	H27	1.093985
C11	H28	1.093913
C11	C13	1.499516
C11	C12	1.521338
C12	H30	1.089260
C12	H29	1.088984
C13	C17	1.398657
C14	C15	1.503886
C14	C16	1.396767
C14	C20	1.390041
C16	C21	1.390446
C16	C23	1.500682
C17	C19	1.378624
C18	C19	1.387624
C18	C22	1.384473
C18	C26	1.494573
C19	H32	1.082081
C20	H33	1.082531
C20	C24	1.385455
C21	H34	1.081199
C21	C25	1.385401
C22	H35	1.083102
C24	H36	1.081768
C24	C25	1.385575
C25	H37	1.081497

Solvation input


CPCM Dielectric	-0.02606598Eh
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	-1860.57379454	Eh
Nuclear Repulsion	2531.97972439	Eh
Electronic Energy	-4392.55351893	Eh
One Electron Energy	-7596.99780551	Eh
Two Electron Energy	3204.44428658	Eh
Potential Energy	-3715.38746491	Eh
Kinetic Energy	1854.81367037	Eh
Virial Ratio	2.00310550
Dispersion correction	-0.018286628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39858	-14.65485	-1.25627
y	-1.87664	3.08598	1.20934
z	9.99776	-10.22890	-0.23114
μ [Debye]			4.47108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57379454	Eh
Final Single Point Energy	-1860.59208117
CPCM Dielectric	-0.02606598	Eh
Nuclear Repulsion	2531.97972439	Eh
Dispersion correction	-0.018286628	Eh

Report data

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