pyraflufen-ethyl_CONF115_gas

Title:	pyraflufen-ethyl_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362855
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_CONF115_gas
Cl	-2.135845	-0.829240	2.341532
Cl	4.749046	-1.763659	1.160523
F	-0.085995	-3.039387	1.625097
F	-4.885274	1.378970	-0.957273
F	-4.135467	1.433962	1.061645
O	3.699539	0.072205	-0.757931
O	-4.486286	-0.550498	0.093141
O	2.250430	3.088893	-1.952155
O	2.714697	2.474707	0.159628
N	-2.715870	-0.853593	-1.455093
N	-1.408871	-1.074444	-1.473206
C	-1.017695	-1.118755	-0.212096
C	0.393745	-1.296097	0.129331
C	-2.111616	-0.911433	0.645941
C	-3.179282	-0.737962	-0.195270
C	1.361358	-0.511620	-0.494791
C	0.812962	-2.234948	1.052959
C	2.707150	-0.639841	-0.190651
C	2.145678	-2.388359	1.379883
C	3.087399	-1.589173	0.761006
C	-3.446784	-0.758960	-2.693909
C	3.371363	1.062435	-1.679967
C	-4.920141	0.739018	0.230711
C	2.741798	2.278948	-1.018489
C	1.672010	4.329172	-1.527000
C	2.720511	5.391572	-1.279262
H	1.014072	0.210930	-1.220306
H	2.447405	-3.131507	2.104654
H	-3.002097	-1.451209	-3.402417
H	-3.402758	0.249594	-3.101588
H	-4.485806	-1.033194	-2.535446
H	4.312300	1.372776	-2.140875
H	2.732325	0.693080	-2.490636
H	-5.942784	0.709992	0.603329
H	1.059008	4.170453	-0.638459
H	1.014419	4.619075	-2.345493
H	3.345039	5.545865	-2.158903
H	2.229354	6.337871	-1.050847
H	3.359388	5.138450	-0.434860

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	1.697755
Cl2	C20	1.717885
F3	C17	1.335136
F4	C23	1.349837
F5	C23	1.337577
O6	C18	1.346719
O6	C22	1.392266
O7	C15	1.351511
O7	C23	1.367482
O8	C25	1.433045
O8	C24	1.330107
O9	C24	1.194578
N10	N11	1.325651
N10	C15	1.347321
N10	C21	1.441477
N11	C12	1.321129
C12	C13	1.462937
C12	C14	1.405658
C13	C17	1.382126
C13	C16	1.393272
C14	C15	1.370270
C16	C18	1.385676
C16	H27	1.081230
C17	C19	1.380777
C18	C20	1.396951
C19	C20	1.381501
C19	H28	1.081019
C21	H30	1.088725
C21	H31	1.086224
C21	H29	1.085789
C22	H32	1.092753
C22	H33	1.096347
C22	C24	1.521121
C23	H34	1.088800
C25	H36	1.089220
C25	C26	1.513084
C25	H35	1.091086
C26	H38	1.090363
C26	H37	1.089775
C26	H39	1.088692

Total SCF energy

	Value	Units
Total Energy	-2209.90381702	Eh
Nuclear Repulsion	2766.98233942	Eh
Electronic Energy	-4976.88615645	Eh
One Electron Energy	-8545.87361142	Eh
Two Electron Energy	3568.98745498	Eh
Potential Energy	-4413.71510646	Eh
Kinetic Energy	2203.81128943	Eh
Virial Ratio	2.00276454
Dispersion correction	-0.019257530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20248	-10.67261	-1.47013
y	25.71951	-24.65167	1.06784
z	-23.94766	22.27349	-1.67417
μ [Debye]			6.28004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90381702	Eh
Final Single Point Energy	-2209.92307455
Nuclear Repulsion	2766.98233942	Eh
Dispersion correction	-0.019257530	Eh

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