pyraflufen-ethyl_CONF83_gas

Title:	pyraflufen-ethyl_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362778
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_CONF83_gas
Cl	-1.897052	-1.219169	-2.152442
Cl	4.889188	-1.504651	-0.239587
F	0.194307	-3.131777	-0.937343
F	-4.163982	0.999246	-1.700268
F	-4.749697	1.555155	0.297531
O	3.571839	0.528925	1.272267
O	-4.454612	-0.608549	-0.176313
O	2.598249	2.569028	-0.091353
O	1.857691	3.625165	1.741676
N	-2.814168	-0.566413	1.522277
N	-1.511319	-0.734638	1.689601
C	-1.009085	-0.993409	0.495134
C	0.434161	-1.155803	0.315672
C	-2.027301	-0.984263	-0.475081
C	-3.168416	-0.695988	0.229357
C	1.301163	-0.233487	0.901377
C	0.986393	-2.194647	-0.411268
C	2.674886	-0.323185	0.743141
C	2.350857	-2.311656	-0.589544
C	3.190213	-1.375685	-0.017753
C	-3.653808	-0.260739	2.653782
C	3.115973	1.620626	2.013417
C	-4.885787	0.601434	-0.646087
C	2.439351	2.721058	1.209095
C	1.975115	3.529896	-0.952788
C	2.276817	3.132306	-2.376129
H	0.851874	0.561929	1.480684
H	2.755256	-3.134064	-1.163013
H	-3.678140	0.810361	2.847496
H	-3.249819	-0.772173	3.522058
H	-4.665387	-0.613548	2.473610
H	2.441562	1.328499	2.826031
H	4.000828	2.054397	2.484027
H	-5.934055	0.496402	-0.921553
H	2.358201	4.527554	-0.729027
H	0.899359	3.542282	-0.765966
H	3.347776	3.137858	-2.574896
H	1.891033	2.139156	-2.602517
H	1.805550	3.839288	-3.058350

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	1.698731
Cl2	C20	1.718243
F3	C17	1.335053
F4	C23	1.338116
F5	C23	1.348525
O6	C18	1.345582
O6	C22	1.396040
O7	C23	1.367720
O7	C15	1.351486
O8	C25	1.433050
O8	C24	1.318911
O9	C24	1.199742
N10	C21	1.441782
N10	N11	1.324278
N10	C15	1.346820
N11	C12	1.321345
C12	C13	1.463399
C12	C14	1.406472
C13	C17	1.382967
C13	C16	1.394779
C14	C15	1.371670
C16	C18	1.385713
C16	H27	1.081732
C17	C19	1.381027
C18	C20	1.397239
C19	C20	1.381125
C19	H28	1.081092
C21	H29	1.088748
C21	H31	1.086383
C21	H30	1.085668
C22	H33	1.092062
C22	H32	1.095678
C22	C24	1.521743
C23	H34	1.088935
C25	H35	1.091854
C25	C26	1.508311
C25	H36	1.091928
C26	H37	1.089262
C26	H39	1.089652
C26	H38	1.089233

Total SCF energy

	Value	Units
Total Energy	-2209.90465610	Eh
Nuclear Repulsion	2806.04114666	Eh
Electronic Energy	-5015.94580276	Eh
One Electron Energy	-8623.64139275	Eh
Two Electron Energy	3607.69558999	Eh
Potential Energy	-4413.71119968	Eh
Kinetic Energy	2203.80654358	Eh
Virial Ratio	2.00276708
Dispersion correction	-0.019880225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54481	-7.89256	-1.34775
y	21.03401	-20.58926	0.44475
z	9.00877	-8.85465	0.15412
μ [Debye]			3.62863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9046561	Eh
Final Single Point Energy	-2209.92453633
Nuclear Repulsion	2806.04114666	Eh
Dispersion correction	-0.019880225	Eh

Report data

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