pyraflufen-ethyl_CONF111_water

Title:	pyraflufen-ethyl_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362643
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_CONF111_water
Cl	-2.151101	-0.935594	2.312315
Cl	4.742955	-1.667710	1.247290
F	-0.067514	-3.085831	1.573613
F	-4.651443	1.423665	-0.841173
F	-4.271341	1.233700	1.268646
O	3.687063	0.169019	-0.673247
O	-4.488344	-0.624211	0.041139
O	2.158081	3.099938	-1.975263
O	2.574981	2.521464	0.153994
N	-2.701930	-0.880701	-1.492214
N	-1.392046	-1.087569	-1.501108
C	-1.009711	-1.148184	-0.236092
C	0.400425	-1.302881	0.119728
C	-2.113216	-0.973439	0.611433
C	-3.176966	-0.792213	-0.237526
C	1.359183	-0.484138	-0.474313
C	0.826547	-2.246698	1.036362
C	2.701868	-0.585783	-0.143185
C	2.153133	-2.373788	1.393945
C	3.083220	-1.537654	0.805541
C	-3.427879	-0.738447	-2.735036
C	3.352114	1.127449	-1.645017
C	-4.925296	0.667170	0.239440
C	2.651497	2.322238	-1.032295
C	1.498303	4.325117	-1.594764
C	2.482721	5.435248	-1.317106
H	1.014054	0.241339	-1.198176
H	2.456039	-3.121875	2.114275
H	-4.469887	-1.005518	-2.589181
H	-2.995817	-1.415523	-3.465375
H	-3.363199	0.280670	-3.109776
H	4.296629	1.470028	-2.073498
H	2.763161	0.704490	-2.464326
H	-5.994921	0.639912	0.429872
H	0.843656	4.143814	-0.741925
H	0.872523	4.569788	-2.450427
H	3.130475	5.616370	-2.174583
H	1.928229	6.353181	-1.120349
H	3.104125	5.230700	-0.446121

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	1.701725
Cl2	C20	1.722433
F3	C17	1.338704
F4	C23	1.347221
F5	C23	1.344574
O6	C22	1.405388
O6	C18	1.349556
O7	C15	1.351144
O7	C23	1.377648
O8	C25	1.442619
O8	C24	1.318129
O9	C24	1.205333
N10	C15	1.344519
N10	C21	1.446321
N10	N11	1.326148
N11	C12	1.322921
C12	C13	1.462540
C12	C14	1.402340
C13	C17	1.382964
C13	C16	1.393715
C14	C15	1.373003
C16	C18	1.386644
C16	H27	1.081392
C17	C19	1.379800
C18	C20	1.396986
C19	C20	1.382173
C19	H28	1.081786
C21	H31	1.087756
C21	H29	1.085533
C21	H30	1.085589
C22	H32	1.092275
C22	C24	1.514534
C22	H33	1.094087
C23	H34	1.086787
C25	H36	1.087945
C25	C26	1.509491
C25	H35	1.090306
C26	H38	1.090310
C26	H39	1.089311
C26	H37	1.089797

Solvation input


CPCM Dielectric	-0.04126261Eh
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	-2209.92135477	Eh
Nuclear Repulsion	2770.13666301	Eh
Electronic Energy	-4980.05801778	Eh
One Electron Energy	-8553.26429403	Eh
Two Electron Energy	3573.20627626	Eh
Potential Energy	-4413.64105990	Eh
Kinetic Energy	2203.71970513	Eh
Virial Ratio	2.00281417
Dispersion correction	-0.019277031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.24015	-10.47510	-2.23495
y	26.21665	-24.83755	1.37910
z	-24.79854	22.01651	-2.78203
μ [Debye]			9.72437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92135477	Eh
Final Single Point Energy	-2209.9406318
CPCM Dielectric	-0.04126261	Eh
Nuclear Repulsion	2770.13666301	Eh
Dispersion correction	-0.019277031	Eh

Report data

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