fluopyram_CONF30_water

Title:	fluopyram_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422486
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_CONF30_water
Cl	-1.824140	-3.119361	1.546474
F	0.481564	2.165108	-0.596623
F	0.523222	0.479499	0.736320
F	1.302175	2.375915	1.376077
F	-4.446989	1.793124	-0.400729
F	-3.551481	1.804624	1.555378
F	-2.552445	2.756816	-0.095938
O	2.358627	-1.663888	1.322248
N	1.683298	-2.006029	-0.817690
N	-1.324862	-0.849686	-1.647562
C	-0.490422	-3.080041	-1.242861
C	0.888029	-3.192277	-0.592377
C	-1.255267	-1.872314	-0.798846
C	3.047248	-0.107384	-0.333447
C	2.307168	-1.325179	0.147965
C	2.577739	1.197719	-0.204383
C	-1.872270	-1.787595	0.448726
C	-2.578206	0.414095	-0.069426
C	-2.540590	-0.638736	0.826720
C	4.313721	-0.319928	-0.871455
C	3.372412	2.265651	-0.613278
C	-1.957344	0.257030	-1.299367
C	1.221224	1.541765	0.331316
C	5.103552	0.744785	-1.270530
C	4.631758	2.042427	-1.139867
C	-3.282609	1.691735	0.252822
H	-0.376948	-3.031862	-2.325964
H	-1.042342	-3.995036	-1.021055
H	0.804525	-3.348865	0.480013
H	1.393116	-4.067620	-1.003975
H	1.725777	-1.646028	-1.758787
H	-3.015177	-0.581426	1.796667
H	4.688144	-1.330416	-0.972072
H	3.013127	3.282592	-0.521941
H	-1.974175	1.045804	-2.041523
H	6.086436	0.560021	-1.681879
H	5.240411	2.880817	-1.448761

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	1.726548
F2	C23	1.340419
F3	C23	1.334033
F4	C23	1.339360
F5	C26	1.339100
F6	C26	1.334799
F7	C26	1.337599
O8	C15	1.223238
N9	C15	1.336136
N9	C12	1.445823
N9	H31	1.008498
N10	C22	1.321398
N10	C13	1.330763
C11	C13	1.496911
C11	H27	1.090096
C11	H28	1.091343
C11	C12	1.528350
C12	H29	1.086974
C12	H30	1.091215
C13	C17	1.394384
C14	C15	1.504161
C14	C20	1.392329
C14	C16	1.392979
C16	C23	1.498491
C16	C21	1.392544
C17	C19	1.381813
C18	C22	1.386684
C18	C26	1.494119
C18	C19	1.383093
C19	H32	1.081348
C20	H33	1.082313
C20	C24	1.384452
C21	H34	1.082403
C21	C25	1.383140
C22	H35	1.083164
C24	H36	1.081391
C24	C25	1.386916
C25	H37	1.081097

Solvation input


CPCM Dielectric	-0.03629865Eh
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	-1860.56196048	Eh
Nuclear Repulsion	2730.48404871	Eh
Electronic Energy	-4591.04600919	Eh
One Electron Energy	-7995.31881593	Eh
Two Electron Energy	3404.27280675	Eh
Potential Energy	-3715.39804838	Eh
Kinetic Energy	1854.83608790	Eh
Virial Ratio	2.00308700
Dispersion correction	-0.021726478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.64261	-24.62436	1.01825
y	-16.01436	15.27405	-0.74031
z	-14.32752	11.81113	-2.51639
μ [Debye]			7.15195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56196048	Eh
Final Single Point Energy	-1860.58368696
CPCM Dielectric	-0.03629865	Eh
Nuclear Repulsion	2730.48404871	Eh
Dispersion correction	-0.021726478	Eh

Report data

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