fluopyram_CONF133_water

Title:	fluopyram_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422492
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_CONF133_water
Cl	-0.930871	-0.310833	2.484335
F	5.767042	-0.061604	-1.285244
F	5.224800	-1.115100	0.501360
F	4.100179	-1.409111	-1.311790
F	-5.431718	1.850815	0.795479
F	-4.457739	2.353743	-1.051856
F	-5.973817	0.830126	-1.020629
O	2.324742	-1.790393	1.011243
N	0.871570	-1.199498	-0.615363
N	-2.806900	-1.713051	-0.703391
C	-0.888777	-2.645432	0.402176
C	0.179590	-2.468219	-0.676894
C	-1.943918	-1.590068	0.301697
C	2.470074	0.415904	0.139521
C	1.888077	-0.965709	0.220383
C	3.810411	0.642973	-0.186589
C	-2.031951	-0.498732	1.166489
C	-3.894087	0.302444	-0.068598
C	-3.011383	0.459390	0.986517
C	1.661265	1.496800	0.466230
C	4.317157	1.935745	-0.169748
C	-3.749016	-0.805173	-0.889581
C	4.722093	-0.486392	-0.567462
C	2.174358	2.785189	0.493579
C	3.503810	3.004001	0.177713
C	-4.943878	1.331532	-0.335011
H	-1.354342	-3.619994	0.248370
H	-0.424428	-2.664166	1.385866
H	0.901214	-3.280861	-0.599213
H	-0.275100	-2.540286	-1.662907
H	0.575647	-0.465609	-1.239287
H	-3.075713	1.303761	1.659920
H	0.622377	1.335165	0.719162
H	5.348076	2.128203	-0.431350
H	-4.412839	-0.977089	-1.727423
H	1.532713	3.612993	0.762036
H	3.912495	4.004728	0.192409

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	1.727542
F2	C23	1.337002
F3	C23	1.338047
F4	C23	1.338735
F5	C26	1.336282
F6	C26	1.339818
F7	C26	1.335011
O8	C15	1.223209
N9	H31	1.007693
N9	C15	1.336568
N9	C12	1.446470
N10	C22	1.321549
N10	C13	1.330438
C11	C12	1.528792
C11	H28	1.087942
C11	C13	1.495731
C11	H27	1.090953
C12	H30	1.088190
C12	H29	1.089570
C13	C17	1.395217
C14	C16	1.398003
C14	C15	1.501371
C14	C20	1.388973
C16	C21	1.388645
C16	C23	1.500564
C17	C19	1.381910
C18	C26	1.494008
C18	C19	1.384582
C18	C22	1.386317
C19	H32	1.081930
C20	C24	1.387068
C20	H33	1.081383
C21	H34	1.080865
C21	C25	1.386879
C22	H35	1.082680
C24	H36	1.081220
C24	C25	1.383869
C25	H37	1.081061

Solvation input


CPCM Dielectric	-0.03644351Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.56413749	Eh
Nuclear Repulsion	2570.71032296	Eh
Electronic Energy	-4431.27446045	Eh
One Electron Energy	-7674.52409155	Eh
Two Electron Energy	3243.24963110	Eh
Potential Energy	-3715.39136255	Eh
Kinetic Energy	1854.82722506	Eh
Virial Ratio	2.00309296
Dispersion correction	-0.019903282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98295	-6.45477	-1.47182
y	-2.98460	4.86080	1.87621
z	-1.18623	0.28055	-0.90568
μ [Debye]			6.48365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56413749	Eh
Final Single Point Energy	-1860.58404077
CPCM Dielectric	-0.03644351	Eh
Nuclear Repulsion	2570.71032296	Eh
Dispersion correction	-0.019903282	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License