pyraflufen-ethyl_CONF197_gas

Title:	pyraflufen-ethyl_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362831
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_CONF197_gas
Cl	-1.911204	-1.553842	-1.988087
Cl	5.036145	-1.815228	-0.219615
F	0.244244	-3.223966	-0.732861
F	-4.407009	1.749829	-0.389566
F	-5.893879	0.384330	-1.180951
O	3.845492	0.468922	1.036421
O	-4.274802	-0.442439	-0.014228
O	1.814854	3.340360	1.068087
O	2.887166	2.431958	-0.684438
N	-2.528633	-0.141804	1.526553
N	-1.227558	-0.359296	1.659650
C	-0.811313	-0.886479	0.520418
C	0.613180	-1.155543	0.323926
C	-1.892626	-1.018782	-0.371431
C	-2.973349	-0.530690	0.320102
C	1.541347	-0.230975	0.802858
C	1.096323	-2.291631	-0.298465
C	2.904315	-0.405097	0.630858
C	2.451056	-2.508482	-0.463758
C	3.351160	-1.566396	-0.004703
C	-3.302861	0.385049	2.623982
C	3.417710	1.696751	1.546003
C	-4.596502	0.529202	-0.931225
C	2.687574	2.519925	0.490259
C	0.959997	4.113292	0.215176
C	-0.210679	3.291864	-0.285359
H	1.143080	0.637527	1.309039
H	2.800854	-3.410600	-0.946027
H	-3.980239	-0.367547	3.024508
H	-3.878683	1.252214	2.309453
H	-2.601492	0.680572	3.397445
H	2.798509	1.582912	2.442124
H	4.321683	2.231959	1.844509
H	-4.018648	0.462582	-1.856335
H	1.530807	4.530635	-0.615529
H	0.617738	4.936457	0.840744
H	-0.771668	2.855301	0.541452
H	-0.890843	3.931470	-0.848320
H	0.112655	2.488961	-0.946158

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	1.703001
Cl2	C20	1.716764
F3	C17	1.335660
F4	C23	1.348789
F5	C23	1.329112
O6	C18	1.346924
O6	C22	1.396508
O7	C15	1.346605
O7	C23	1.374213
O8	C24	1.329902
O8	C25	1.433758
O9	C24	1.194775
N10	C21	1.442690
N10	C15	1.343327
N10	N11	1.325826
N11	C12	1.322509
C12	C14	1.407884
C12	C13	1.462937
C13	C16	1.394882
C13	C17	1.382568
C14	C15	1.372740
C16	H27	1.081264
C16	C18	1.384769
C17	C19	1.381900
C18	C20	1.397220
C19	C20	1.381465
C19	H28	1.081092
C21	H30	1.087416
C21	H31	1.085125
C21	H29	1.088881
C22	H33	1.092117
C22	H32	1.095172
C22	C24	1.524897
C23	H34	1.092786
C25	H36	1.089072
C25	H35	1.090903
C25	C26	1.515177
C26	H37	1.090373
C26	H38	1.090250
C26	H39	1.088969

Total SCF energy

	Value	Units
Total Energy	-2209.90359516	Eh
Nuclear Repulsion	2816.05402447	Eh
Electronic Energy	-5025.95761963	Eh
One Electron Energy	-8643.03013326	Eh
Two Electron Energy	3617.07251363	Eh
Potential Energy	-4413.69610692	Eh
Kinetic Energy	2203.79251176	Eh
Virial Ratio	2.00277298
Dispersion correction	-0.021516965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59761	-3.58484	-0.98724
y	26.22813	-24.95416	1.27398
z	14.70124	-13.69642	1.00482
μ [Debye]			4.82761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90359516	Eh
Final Single Point Energy	-2209.92511212
Nuclear Repulsion	2816.05402447	Eh
Dispersion correction	-0.021516965	Eh

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