pyraflufen-ethyl_CONF114_water

Title:	pyraflufen-ethyl_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362641
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_CONF114_water
Cl	-2.169356	-0.881700	2.334600
Cl	4.718818	-1.710130	1.192942
F	-0.111403	-3.027896	1.600069
F	-4.889229	1.309732	-0.847509
F	-4.343786	1.221933	1.232226
O	3.677301	0.125415	-0.728324
O	-4.534145	-0.690352	0.088117
O	2.321862	3.165817	-1.975669
O	2.660788	2.500258	0.142139
N	-2.755188	-0.900287	-1.464026
N	-1.441001	-1.076666	-1.483222
C	-1.044369	-1.112752	-0.221556
C	0.369027	-1.267495	0.122703
C	-2.143214	-0.947455	0.634118
C	-3.220137	-0.807349	-0.205886
C	1.334774	-0.471930	-0.492408
C	0.790424	-2.209850	1.043682
C	2.679899	-0.597763	-0.177625
C	2.118291	-2.359309	1.385793
C	3.055647	-1.548060	0.775451
C	-3.498151	-0.803770	-2.700637
C	3.363425	1.104430	-1.685577
C	-5.033934	0.578845	0.274945
C	2.740340	2.328019	-1.047559
C	1.770365	4.436332	-1.574276
C	2.851204	5.451756	-1.290773
H	0.994482	0.252126	-1.220309
H	2.416227	-3.106211	2.109498
H	-3.026524	-1.449954	-3.434364
H	-3.503418	0.217657	-3.074975
H	-4.519672	-1.139218	-2.548525
H	4.311752	1.401788	-2.137059
H	2.732891	0.718408	-2.491543
H	-6.083334	0.494644	0.544608
H	1.108362	4.301796	-0.718543
H	1.162755	4.745832	-2.422055
H	2.383202	6.413153	-1.078584
H	3.457159	5.179984	-0.427282
H	3.507240	5.584185	-2.150772

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	1.701954
Cl2	C20	1.722412
F3	C17	1.338678
F4	C23	1.347234
F5	C23	1.343969
O6	C18	1.349469
O6	C22	1.404750
O7	C15	1.351571
O7	C23	1.376791
O8	C25	1.442038
O8	C24	1.318491
O9	C24	1.204731
N10	N11	1.326109
N10	C15	1.344519
N10	C21	1.445862
N11	C12	1.323034
C12	C13	1.462924
C12	C14	1.402484
C13	C17	1.383405
C13	C16	1.394257
C14	C15	1.372953
C16	C18	1.387185
C16	H27	1.081617
C17	C19	1.379351
C18	C20	1.397356
C19	C20	1.381766
C19	H28	1.081840
C21	H30	1.087874
C21	H31	1.085895
C21	H29	1.085514
C22	H32	1.091596
C22	H33	1.093694
C22	C24	1.514091
C23	H34	1.086760
C25	H35	1.090242
C25	C26	1.509859
C25	H36	1.087984
C26	H38	1.089338
C26	H37	1.090107
C26	H39	1.089733

Solvation input


CPCM Dielectric	-0.04108026Eh
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	-2209.92145179	Eh
Nuclear Repulsion	2759.06221762	Eh
Electronic Energy	-4968.98366941	Eh
One Electron Energy	-8531.16955247	Eh
Two Electron Energy	3562.18588306	Eh
Potential Energy	-4413.64006226	Eh
Kinetic Energy	2203.71861047	Eh
Virial Ratio	2.00281472
Dispersion correction	-0.019143807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93023	-12.06965	-2.13942
y	26.19503	-24.84588	1.34915
z	-24.51076	21.80319	-2.70757
μ [Debye]			9.41778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92145179	Eh
Final Single Point Energy	-2209.9405956
CPCM Dielectric	-0.04108026	Eh
Nuclear Repulsion	2759.06221762	Eh
Dispersion correction	-0.019143807	Eh

Report data

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