pyraflufen-ethyl_CONF16_water

Title:	pyraflufen-ethyl_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362631
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_CONF16_water
Cl	-1.247853	1.328793	-1.037894
Cl	4.806740	-1.755184	0.482520
F	0.302676	-3.649682	-0.642017
F	-3.967970	1.882710	0.630735
F	-5.209704	0.241813	1.258239
O	3.268352	0.566859	1.133291
O	-4.257782	0.155413	-0.761930
O	2.563242	2.029172	-0.943572
O	1.570373	3.603039	0.308330
N	-3.190667	-1.793817	0.061541
N	-1.973968	-2.254791	0.312477
C	-1.126668	-1.281968	0.016673
C	0.320779	-1.431286	0.160018
C	-1.835249	-0.155874	-0.439100
C	-3.154467	-0.525987	-0.381699
C	1.085949	-0.361947	0.627975
C	0.987770	-2.598218	-0.179344
C	2.466735	-0.436041	0.717576
C	2.358505	-2.715066	-0.077102
C	3.093243	-1.632223	0.365503
C	-4.352574	-2.619419	0.305772
C	2.705907	1.826672	1.407730
C	-4.844670	0.967142	0.183241
C	2.205610	2.583251	0.193639
C	2.188769	2.666578	-2.182135
C	3.185289	3.727790	-2.581500
H	0.566409	0.530293	0.947763
H	2.846608	-3.639208	-0.356057
H	-4.093538	-3.649274	0.082934
H	-5.164617	-2.316914	-0.346984
H	-4.673731	-2.547491	1.341628
H	1.905267	1.777767	2.151137
H	3.508020	2.421341	1.849044
H	-5.708882	1.446548	-0.268324
H	1.181314	3.075817	-2.107016
H	2.169474	1.856811	-2.908360
H	4.191431	3.318040	-2.664215
H	2.905547	4.124466	-3.557236
H	3.202389	4.559439	-1.877931

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	1.705234
Cl2	C20	1.721884
F3	C17	1.337534
F4	C23	1.344291
F5	C23	1.347209
O6	C22	1.406695
O6	C18	1.349525
O7	C15	1.351364
O7	C23	1.377204
O8	C24	1.314592
O8	C25	1.442413
O9	C24	1.206917
N10	N11	1.325074
N10	C21	1.446131
N10	C15	1.343564
N11	C12	1.323557
C12	C14	1.406380
C12	C13	1.462172
C13	C16	1.395692
C13	C17	1.386281
C14	C15	1.371355
C16	C18	1.385672
C16	H27	1.080869
C17	C19	1.379500
C18	C20	1.395464
C19	H28	1.081711
C19	C20	1.381408
C21	H29	1.085061
C21	H31	1.086882
C21	H30	1.084903
C22	H32	1.093650
C22	C24	1.515495
C22	H33	1.091684
C23	H34	1.086556
C25	H35	1.089993
C25	C26	1.509541
C25	H36	1.087887
C26	H37	1.089522
C26	H38	1.089802
C26	H39	1.089469

Solvation input


CPCM Dielectric	-0.03833269Eh
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	-2209.91946333	Eh
Nuclear Repulsion	2825.72221815	Eh
Electronic Energy	-5035.64168149	Eh
One Electron Energy	-8663.86758351	Eh
Two Electron Energy	3628.22590203	Eh
Potential Energy	-4413.64145006	Eh
Kinetic Energy	2203.72198673	Eh
Virial Ratio	2.00281228
Dispersion correction	-0.021104951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.09396	-7.98693	-1.89297
y	12.53405	-12.34374	0.19032
z	-7.23474	6.53381	-0.70093
μ [Debye]			5.15355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91946333	Eh
Final Single Point Energy	-2209.94056828
CPCM Dielectric	-0.03833269	Eh
Nuclear Repulsion	2825.72221815	Eh
Dispersion correction	-0.021104951	Eh

Report data

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