pyraflufen-ethyl_CONF302_water

Title:	pyraflufen-ethyl_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362597
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF302_water
Cl	-2.032439	0.189849	2.186481
Cl	4.667735	-1.681522	1.460122
F	-0.274183	-2.463042	1.927321
F	-6.383785	-0.461105	-0.136009
F	-5.516199	0.276894	1.690167
O	3.836635	-0.083175	-0.754768
O	-4.335197	0.305933	-0.176286
O	2.839240	2.892416	-2.426080
O	3.075171	2.477402	-0.231966
N	-2.660159	-0.635605	-1.514337
N	-1.384406	-0.998927	-1.464133
C	-0.987582	-0.802504	-0.217474
C	0.399667	-1.036427	0.188143
C	-2.042097	-0.288219	0.552257
C	-3.094347	-0.192614	-0.324538
C	1.445349	-0.436939	-0.512469
C	0.712692	-1.844680	1.265886
C	2.767250	-0.624883	-0.135021
C	2.015071	-2.055869	1.669073
C	3.034647	-1.441012	0.967331
C	-3.431450	-0.734173	-2.734174
C	3.634744	0.782223	-1.843104
C	-5.245225	-0.415292	0.571048
C	3.148154	2.142045	-1.387354
C	2.400699	4.248906	-2.204100
C	3.559942	5.193250	-1.998026
H	1.187015	0.192981	-1.353011
H	2.230813	-2.697538	2.512979
H	-2.799964	-1.187568	-3.490751
H	-3.744327	0.249985	-3.075645
H	-4.307742	-1.360287	-2.582646
H	4.611015	0.908216	-2.316572
H	2.967211	0.360464	-2.600329
H	-4.908485	-1.422614	0.822367
H	1.701655	4.280277	-1.367906
H	1.851867	4.504400	-3.108135
H	3.173382	6.210218	-1.925761
H	4.109301	4.981975	-1.081335
H	4.254408	5.161423	-2.837322

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	C14	1.702742
Cl2	C20	1.722691
F3	C17	1.339324
F4	C23	1.341025
F5	C23	1.343494
O6	C18	1.349488
O6	C22	1.405044
O7	C15	1.345450
O7	C23	1.380878
O8	C24	1.318118
O8	C25	1.442795
O9	C24	1.205285
N10	C15	1.341783
N10	N11	1.327429
N10	C21	1.446585
N11	C12	1.322955
C12	C13	1.464140
C12	C14	1.403202
C13	C16	1.394164
C13	C17	1.383036
C14	C15	1.373004
C16	C18	1.387520
C16	H27	1.081687
C17	C19	1.379620
C18	C20	1.397407
C19	C20	1.382037
C19	H28	1.081878
C21	H29	1.084781
C21	H31	1.087597
C21	H30	1.087686
C22	C24	1.514462
C22	H33	1.094016
C22	H32	1.092315
C23	H34	1.091445
C25	C26	1.509336
C25	H36	1.088013
C25	H35	1.090352
C26	H37	1.090355
C26	H38	1.089383
C26	H39	1.089823

Solvation input


CPCM Dielectric	-0.04270885Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2209.92099669	Eh
Nuclear Repulsion	2720.40819679	Eh
Electronic Energy	-4930.32919349	Eh
One Electron Energy	-8452.94858411	Eh
Two Electron Energy	3522.61939062	Eh
Potential Energy	-4413.61474800	Eh
Kinetic Energy	2203.69375131	Eh
Virial Ratio	2.00282582
Dispersion correction	-0.018938826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44789	-18.32362	-0.87573
y	23.23727	-22.85832	0.37895
z	-29.20736	26.22770	-2.97966
μ [Debye]			7.95257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92099669	Eh
Final Single Point Energy	-2209.93993552
CPCM Dielectric	-0.04270885	Eh
Nuclear Repulsion	2720.40819679	Eh
Dispersion correction	-0.018938826	Eh

Report data

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