pyraflufen-ethyl_CONF313_water

Title:	pyraflufen-ethyl_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362591
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_CONF313_water
Cl	-2.348752	-1.490408	2.547808
Cl	4.322435	-1.341706	0.197670
F	-0.416167	-2.946185	0.616965
F	-5.242441	-2.324602	1.312727
F	-6.019966	-1.338131	-0.434953
O	3.041516	1.140040	-0.398927
O	-4.938091	-0.119532	1.095873
O	4.927265	2.764557	-0.880688
O	3.605401	4.282317	-1.866903
N	-3.401922	0.402448	-0.626070
N	-2.115113	0.265268	-0.916018
C	-1.571697	-0.416572	0.079825
C	-0.129944	-0.664746	0.114262
C	-2.547440	-0.730892	1.037600
C	-3.708520	-0.191346	0.540149
C	0.754906	0.378141	-0.164095
C	0.402926	-1.909924	0.397645
C	2.127999	0.185317	-0.147681
C	1.764545	-2.135071	0.433391
C	2.619839	-1.085558	0.163090
C	-4.293731	1.071878	-1.547413
C	2.592962	2.382372	-0.886734
C	-5.793878	-1.176604	0.883292
C	3.768549	3.243663	-1.272682
C	6.125997	3.501335	-1.201785
C	6.594108	3.226632	-2.610579
H	0.339318	1.353397	-0.378547
H	2.148469	-3.122212	0.653724
H	-5.129439	1.505514	-1.006491
H	-4.667570	0.382186	-2.301235
H	-3.744174	1.870866	-2.035469
H	1.959385	2.264441	-1.771617
H	2.012124	2.928987	-0.134413
H	-6.723165	-0.973024	1.409025
H	6.857551	3.150224	-0.477150
H	5.966951	4.566153	-1.029584
H	5.895530	3.596800	-3.359847
H	7.546987	3.732562	-2.768034
H	6.752398	2.161211	-2.776176

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	1.702078
Cl2	C20	1.722104
F3	C17	1.338974
F4	C23	1.344023
F5	C23	1.347211
O6	C18	1.345040
O6	C22	1.408029
O7	C15	1.351233
O7	C23	1.376577
O8	C24	1.313706
O8	C25	1.443227
O9	C24	1.207691
N10	N11	1.326185
N10	C15	1.344121
N10	C21	1.446490
N11	C12	1.323597
C12	C13	1.463362
C12	C14	1.402927
C13	C16	1.395728
C13	C17	1.383736
C14	C15	1.373563
C16	C18	1.386663
C16	H27	1.081586
C17	C19	1.380571
C18	C20	1.397715
C19	C20	1.380604
C19	H28	1.081846
C21	H31	1.085630
C21	H29	1.085838
C21	H30	1.087970
C22	H32	1.094690
C22	C24	1.507575
C22	H33	1.096425
C23	H34	1.086929
C25	H35	1.087909
C25	H36	1.090315
C25	C26	1.509732
C26	H38	1.090292
C26	H37	1.089237
C26	H39	1.089771

Solvation input


CPCM Dielectric	-0.03955596Eh
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	-2209.92003673	Eh
Nuclear Repulsion	2681.61469587	Eh
Electronic Energy	-4891.53473260	Eh
One Electron Energy	-8375.59346449	Eh
Two Electron Energy	3484.05873189	Eh
Potential Energy	-4413.63223751	Eh
Kinetic Energy	2203.71220078	Eh
Virial Ratio	2.00281699
Dispersion correction	-0.018331260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.25024	-27.69116	-1.44091
y	31.94674	-30.81287	1.13386
z	-20.17910	20.04312	-0.13598
μ [Debye]			4.67329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92003673	Eh
Final Single Point Energy	-2209.93836799
CPCM Dielectric	-0.03955596	Eh
Nuclear Repulsion	2681.61469587	Eh
Dispersion correction	-0.018331260	Eh

Report data

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