pyraflufen-ethyl_CONF279_water

Title:	pyraflufen-ethyl_CONF279_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362607
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_CONF279_water
Cl	-1.840383	0.699123	2.044643
Cl	4.415037	-1.421450	-0.386512
F	0.058773	-3.755731	0.465546
F	-5.635530	0.187288	-0.602017
F	-4.647063	1.581221	0.707287
O	2.734807	0.888789	-0.498851
O	-4.772610	-0.565732	1.319695
O	4.252724	2.846436	-1.072464
O	2.861343	4.382371	-0.229287
N	-3.534190	-2.045945	-0.046257
N	-2.280424	-2.314119	-0.381492
C	-1.521794	-1.428610	0.244518
C	-0.064733	-1.430436	0.108870
C	-2.323289	-0.559886	1.002977
C	-3.608819	-0.988318	0.780138
C	0.625271	-0.239576	-0.122946
C	0.674417	-2.598272	0.199824
C	2.004725	-0.217560	-0.268780
C	2.045618	-2.614094	0.045551
C	2.704304	-1.424190	-0.190338
C	-4.619467	-2.820807	-0.606738
C	2.103728	2.142242	-0.382442
C	-5.417153	0.479254	0.694586
C	3.118753	3.245019	-0.543826
C	5.280227	3.835201	-1.297658
C	6.438944	3.147404	-1.969948
H	0.055901	0.675278	-0.213436
H	2.591004	-3.545405	0.119351
H	-5.501390	-2.730800	0.018349
H	-4.321906	-3.864180	-0.636638
H	-4.854931	-2.486518	-1.614029
H	1.337770	2.286507	-1.154164
H	1.619045	2.261245	0.591541
H	-6.356005	0.658008	1.212114
H	5.578973	4.266293	-0.340932
H	4.882624	4.634459	-1.924731
H	7.227865	3.878316	-2.145116
H	6.853584	2.352164	-1.350888
H	6.154334	2.728324	-2.934798

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	1.703928
Cl2	C20	1.721946
F3	C17	1.337661
F4	C23	1.346890
F5	C23	1.344445
O6	C18	1.345348
O6	C22	1.408175
O7	C15	1.350596
O7	C23	1.377749
O8	C25	1.443652
O8	C24	1.313094
O9	C24	1.207793
N10	C15	1.344274
N10	N11	1.325228
N10	C21	1.446505
N11	C12	1.323455
C12	C13	1.463363
C12	C14	1.404399
C13	C17	1.385083
C13	C16	1.395705
C14	C15	1.373244
C16	H27	1.081355
C16	C18	1.387316
C17	C19	1.379943
C18	C20	1.396968
C19	H28	1.081773
C19	C20	1.380356
C21	H30	1.085386
C21	H31	1.087119
C21	H29	1.084723
C22	H32	1.096840
C22	H33	1.094405
C22	C24	1.507461
C23	H34	1.086845
C25	H35	1.091061
C25	C26	1.505876
C25	H36	1.090927
C26	H38	1.089756
C26	H37	1.089639
C26	H39	1.089755

Solvation input


CPCM Dielectric	-0.04061669Eh
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	-2209.92006881	Eh
Nuclear Repulsion	2697.97379629	Eh
Electronic Energy	-4907.89386509	Eh
One Electron Energy	-8408.07946853	Eh
Two Electron Energy	3500.18560344	Eh
Potential Energy	-4413.63350295	Eh
Kinetic Energy	2203.71343414	Eh
Virial Ratio	2.00281644
Dispersion correction	-0.018427757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.35711	-22.12870	-1.77159
y	13.49124	-13.61471	-0.12347
z	-12.78882	12.42613	-0.36269
μ [Debye]			4.60713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92006881	Eh
Final Single Point Energy	-2209.93849657
CPCM Dielectric	-0.04061669	Eh
Nuclear Repulsion	2697.97379629	Eh
Dispersion correction	-0.018427757	Eh

Report data

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