pyraflufen-ethyl_CONF20_water

Title:	pyraflufen-ethyl_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362619
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_CONF20_water
Cl	-1.298543	1.444137	-0.977400
Cl	4.825561	-1.579637	0.404045
F	0.385183	-3.401389	-1.056890
F	-4.029001	1.870909	0.685661
F	-5.254490	0.196296	1.258328
O	3.218477	0.607179	1.319622
O	-4.284641	0.177702	-0.754702
O	2.694345	2.163181	-0.727612
O	1.486282	3.611438	0.479580
N	-3.162476	-1.770859	-0.006641
N	-1.930536	-2.212936	0.206795
C	-1.113509	-1.207045	-0.061390
C	0.339416	-1.324530	0.058260
C	-1.853249	-0.080324	-0.456987
C	-3.162815	-0.485486	-0.399603
C	1.068733	-0.303300	0.667128
C	1.039611	-2.414656	-0.433077
C	2.450442	-0.355160	0.766032
C	2.411711	-2.512329	-0.324337
C	3.111126	-1.481559	0.273746
C	-4.301204	-2.626164	0.247468
C	2.637785	1.855548	1.610858
C	-4.889743	0.955619	0.207372
C	2.194526	2.637681	0.390475
C	2.345342	2.809718	-1.968431
C	3.040768	2.068993	-3.079974
H	0.520445	0.530002	1.084688
H	2.927940	-3.377822	-0.717662
H	-4.040399	-3.640262	-0.040069
H	-5.148666	-2.302810	-0.349617
H	-4.572304	-2.610567	1.301198
H	1.802340	1.780950	2.312042
H	3.415435	2.438376	2.109193
H	-5.756296	1.435801	-0.239486
H	2.658445	3.854241	-1.933203
H	1.262117	2.780465	-2.097097
H	2.725419	1.026542	-3.128867
H	2.786867	2.539198	-4.029601
H	4.124779	2.102929	-2.970810

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	1.703675
Cl2	C20	1.722174
F3	C17	1.338305
F4	C23	1.344393
F5	C23	1.346893
O6	C22	1.407283
O6	C18	1.349976
O7	C15	1.350706
O7	C23	1.377276
O8	C24	1.313426
O8	C25	1.442028
O9	C24	1.207374
N10	N11	1.326146
N10	C21	1.446658
N10	C15	1.344099
N11	C12	1.323357
C12	C14	1.404711
C12	C13	1.462570
C13	C16	1.394824
C13	C17	1.385662
C14	C15	1.372010
C16	C18	1.386215
C16	H27	1.081373
C17	C19	1.379863
C18	C20	1.395573
C19	H28	1.081793
C19	C20	1.381800
C21	H31	1.088157
C21	H30	1.085937
C21	H29	1.085860
C22	H32	1.093248
C22	C24	1.515766
C22	H33	1.092138
C23	H34	1.086817
C25	C26	1.505928
C25	H35	1.091010
C25	H36	1.091232
C26	H38	1.089656
C26	H39	1.090022
C26	H37	1.090202

Solvation input


CPCM Dielectric	-0.03883838Eh
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	-2209.92051885	Eh
Nuclear Repulsion	2837.81967860	Eh
Electronic Energy	-5047.74019744	Eh
One Electron Energy	-8688.02717221	Eh
Two Electron Energy	3640.28697477	Eh
Potential Energy	-4413.62883383	Eh
Kinetic Energy	2203.70831499	Eh
Virial Ratio	2.00281898
Dispersion correction	-0.021407020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04936	-7.87644	-1.82708
y	7.71029	-7.60719	0.10310
z	-7.64126	7.02381	-0.61745
μ [Debye]			4.90909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92051885	Eh
Final Single Point Energy	-2209.94192587
CPCM Dielectric	-0.03883838	Eh
Nuclear Repulsion	2837.8196786	Eh
Dispersion correction	-0.021407020	Eh

Report data

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