pyraflufen-ethyl_CONF290_water

Title:	pyraflufen-ethyl_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362603
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_CONF290_water
Cl	-2.251357	-2.869443	-0.339564
Cl	4.732156	-1.886193	1.103208
F	-0.203246	-2.407819	1.856921
F	-6.382185	-1.158300	-0.324600
F	-5.517236	0.291900	1.024731
O	3.866152	0.125131	-0.745721
O	-4.388894	-0.438837	-0.758758
O	2.649633	3.335246	-1.648200
O	3.210157	2.530227	0.371567
N	-2.539926	0.960460	-0.339259
N	-1.241433	0.884282	-0.084566
C	-0.942330	-0.403236	0.000136
C	0.439084	-0.815390	0.250066
C	-2.091504	-1.176972	-0.225789
C	-3.092791	-0.259311	-0.432467
C	1.481372	-0.163017	-0.408575
C	0.768713	-1.795294	1.169907
C	2.808927	-0.469788	-0.152101
C	2.077608	-2.142416	1.434883
C	3.092058	-1.477127	0.773339
C	-3.184530	2.237540	-0.561676
C	3.630260	1.217865	-1.598366
C	-5.244735	-0.790971	0.269486
C	3.141877	2.428321	-0.827291
C	2.133438	4.564916	-1.098390
C	3.225178	5.570030	-0.823986
H	1.214100	0.587140	-1.140358
H	2.300966	-2.909210	2.164676
H	-3.479997	2.343794	-1.603373
H	-2.470409	3.015586	-0.313983
H	-4.057083	2.346810	0.075588
H	4.594684	1.466786	-2.046783
H	2.949610	0.970318	-2.417468
H	-4.866024	-1.589678	0.909645
H	1.547641	4.351526	-0.203710
H	1.452574	4.934404	-1.862403
H	3.908120	5.238080	-0.042953
H	3.800963	5.788275	-1.723105
H	2.766112	6.500677	-0.489524

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	1.703806
Cl2	C20	1.722228
F3	C17	1.338611
F4	C23	1.334789
F5	C23	1.348058
O6	C18	1.350570
O6	C22	1.405957
O7	C23	1.383383
O7	C15	1.348547
O8	C24	1.318601
O8	C25	1.442511
O9	C24	1.205117
N10	N11	1.325427
N10	C15	1.342456
N10	C21	1.447728
N11	C12	1.324515
C12	C13	1.463093
C12	C14	1.403677
C13	C17	1.383826
C13	C16	1.394906
C14	C15	1.373824
C16	C18	1.386467
C16	H27	1.081516
C17	C19	1.379823
C18	C20	1.396902
C19	C20	1.381795
C19	H28	1.081878
C21	H29	1.087990
C21	H30	1.084747
C21	H31	1.085999
C22	H32	1.092315
C22	H33	1.093386
C22	C24	1.516007
C23	H34	1.091402
C25	H36	1.088032
C25	C26	1.509122
C25	H35	1.090480
C26	H37	1.089318
C26	H39	1.090280
C26	H38	1.089759

Solvation input


CPCM Dielectric	-0.03910928Eh
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	-2209.92028941	Eh
Nuclear Repulsion	2731.83009535	Eh
Electronic Energy	-4941.75038475	Eh
One Electron Energy	-8475.66345500	Eh
Two Electron Energy	3533.91307025	Eh
Potential Energy	-4413.61263088	Eh
Kinetic Energy	2203.69234148	Eh
Virial Ratio	2.00282614
Dispersion correction	-0.019302087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01922	-18.01958	-1.00036
y	40.58401	-38.68425	1.89976
z	-11.42372	9.78154	-1.64218
μ [Debye]			6.87064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92028941	Eh
Final Single Point Energy	-2209.93959149
CPCM Dielectric	-0.03910928	Eh
Nuclear Repulsion	2731.83009535	Eh
Dispersion correction	-0.019302087	Eh

Report data

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