pyraflufen-ethyl_CONF187_water

Title:	pyraflufen-ethyl_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362625
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_CONF187_water
Cl	-1.209380	1.469172	0.725498
Cl	4.868819	-1.998492	0.154261
F	0.293833	-3.326843	1.731472
F	-5.684577	1.677875	-0.097376
F	-5.165976	0.088168	-1.468326
O	3.408292	0.082550	-1.167970
O	-4.232026	0.216807	0.556260
O	1.932549	3.306136	-0.884337
O	2.825581	1.981806	0.690661
N	-3.115697	-1.830607	0.223019
N	-1.888385	-2.327096	0.161773
C	-1.057468	-1.305499	0.293098
C	0.393888	-1.482303	0.269050
C	-1.784145	-0.113716	0.451742
C	-3.100948	-0.499003	0.395080
C	1.194477	-0.610576	-0.467270
C	1.020727	-2.500048	0.970785
C	2.574828	-0.739215	-0.494055
C	2.387785	-2.680103	0.934865
C	3.158939	-1.799364	0.199887
C	-4.275766	-2.691955	0.138625
C	2.912399	1.318589	-1.618715
C	-4.671530	0.934075	-0.542883
C	2.553067	2.224206	-0.457876
C	1.571810	4.319721	0.076859
C	2.736837	5.218366	0.416332
H	0.707100	0.167646	-1.038647
H	2.845824	-3.489334	1.487874
H	-4.854253	-2.484076	-0.757699
H	-4.907026	-2.568805	1.015486
H	-3.922218	-3.716668	0.099141
H	3.725349	1.785034	-2.179147
H	2.072329	1.212432	-2.310991
H	-3.902657	1.558641	-1.000598
H	1.153863	3.852931	0.969421
H	0.778221	4.882342	-0.410119
H	3.144529	5.696223	-0.474186
H	2.388530	6.005134	1.085884
H	3.538755	4.683781	0.924072

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	1.706116
Cl2	C20	1.722040
F3	C17	1.338137
F4	C23	1.333409
F5	C23	1.347769
O6	C22	1.406013
O6	C18	1.350600
O7	C15	1.348221
O7	C23	1.384107
O8	C24	1.318137
O8	C25	1.442701
O9	C24	1.205056
N10	C15	1.342755
N10	N11	1.325348
N10	C21	1.447343
N11	C12	1.323378
C12	C13	1.462283
C12	C14	1.404840
C13	C17	1.386061
C13	C16	1.393922
C14	C15	1.373181
C16	C18	1.386591
C16	H27	1.081498
C17	C19	1.379332
C18	C20	1.395227
C19	C20	1.382235
C19	H28	1.081884
C21	H31	1.084708
C21	H29	1.086857
C21	H30	1.087447
C22	H32	1.092036
C22	H33	1.093724
C22	C24	1.515523
C23	H34	1.091216
C25	C26	1.509998
C25	H35	1.090523
C25	H36	1.087876
C26	H38	1.090239
C26	H39	1.089336
C26	H37	1.089763

Solvation input


CPCM Dielectric	-0.04108216Eh
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	-2209.91982192	Eh
Nuclear Repulsion	2776.00400141	Eh
Electronic Energy	-4985.92382333	Eh
One Electron Energy	-8563.85463626	Eh
Two Electron Energy	3577.93081293	Eh
Potential Energy	-4413.62126274	Eh
Kinetic Energy	2203.70144082	Eh
Virial Ratio	2.00282179
Dispersion correction	-0.020500259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.62458	-9.13730	-1.51273
y	18.78726	-17.04391	1.74335
z	-4.28442	2.66691	-1.61751
μ [Debye]			7.16408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91982192	Eh
Final Single Point Energy	-2209.94032218
CPCM Dielectric	-0.04108216	Eh
Nuclear Repulsion	2776.00400141	Eh
Dispersion correction	-0.020500259	Eh

Report data

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