pyraflufen-ethyl_CONF40_water

Title:	pyraflufen-ethyl_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362574
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_CONF40_water
Cl	-1.773254	0.881715	-1.794520
Cl	4.573484	-2.043446	-0.934816
F	-0.046048	-3.435428	0.439841
F	-5.665979	-1.131991	-0.140118
F	-4.818396	-0.115477	-1.839363
O	3.367029	0.542797	-1.057962
O	-4.340958	0.635114	0.212134
O	3.066459	2.106484	1.048159
O	2.146987	3.773688	-0.137018
N	-2.956508	-0.852255	1.425414
N	-1.725225	-1.340685	1.402667
C	-1.134326	-0.837135	0.330901
C	0.260372	-1.140966	0.009580
C	-2.026974	-0.002177	-0.360690
C	-3.185934	-0.046223	0.374287
C	1.133388	-0.125325	-0.382272
C	0.763550	-2.429020	0.092514
C	2.463630	-0.384428	-0.677240
C	2.081527	-2.722284	-0.190526
C	2.925379	-1.698476	-0.575248
C	-3.880225	-1.251408	2.464564
C	2.937897	1.859683	-1.301812
C	-5.303413	0.081411	-0.600897
C	2.663899	2.684801	-0.061853
C	2.877682	2.804778	2.296890
C	3.956341	3.834006	2.537694
H	0.743119	0.881431	-0.435011
H	2.440606	-3.740569	-0.119765
H	-4.612978	-0.468661	2.633635
H	-3.318662	-1.405685	3.380244
H	-4.389843	-2.174862	2.198757
H	3.754261	2.347380	-1.838580
H	2.060485	1.899206	-1.954369
H	-6.157543	0.752994	-0.623407
H	2.916070	2.021390	3.050832
H	1.882244	3.249011	2.325273
H	3.813186	4.265014	3.528889
H	4.948447	3.384000	2.511576
H	3.922707	4.648114	1.814992

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	1.703381
Cl2	C20	1.721785
F3	C17	1.337513
F4	C23	1.347633
F5	C23	1.344546
O6	C18	1.349380
O6	C22	1.406345
O7	C15	1.350775
O7	C23	1.376200
O8	C25	1.443115
O8	C24	1.314774
O9	C24	1.207693
N10	N11	1.324817
N10	C21	1.446516
N10	C15	1.344318
N11	C12	1.323407
C12	C14	1.404377
C12	C13	1.463128
C13	C16	1.395432
C13	C17	1.385334
C14	C15	1.373069
C16	C18	1.386969
C16	H27	1.081041
C17	C19	1.379557
C18	C20	1.396545
C19	H28	1.082058
C19	C20	1.381405
C21	H30	1.085184
C21	H31	1.087718
C21	H29	1.085451
C22	H33	1.094187
C22	H32	1.091979
C22	C24	1.514395
C23	H34	1.086770
C25	C26	1.510232
C25	H36	1.090434
C25	H35	1.087933
C26	H38	1.089707
C26	H37	1.090288
C26	H39	1.089129

Solvation input


CPCM Dielectric	-0.03836441Eh
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	-2209.91951605	Eh
Nuclear Repulsion	2773.03784100	Eh
Electronic Energy	-4982.95735705	Eh
One Electron Energy	-8558.33375612	Eh
Two Electron Energy	3575.37639906	Eh
Potential Energy	-4413.62716377	Eh
Kinetic Energy	2203.70764772	Eh
Virial Ratio	2.00281883
Dispersion correction	-0.019818175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.74013	-15.33226	-1.59213
y	21.08662	-20.29637	0.79025
z	20.91067	-19.57134	1.33934
μ [Debye]			5.65697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91951605	Eh
Final Single Point Energy	-2209.93933423
CPCM Dielectric	-0.03836441	Eh
Nuclear Repulsion	2773.037841	Eh
Dispersion correction	-0.019818175	Eh

Report data

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