pyraflufen-ethyl_CONF73_gas

Title:	pyraflufen-ethyl_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362783
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_CONF73_gas
Cl	-1.051443	1.619668	0.067099
Cl	4.792569	-2.084471	1.173778
F	-0.057314	-3.296685	1.555019
F	-4.022143	1.720791	1.093973
F	-5.196135	-0.086746	1.027388
O	3.766762	0.009064	-0.484747
O	-4.010489	0.490195	-0.772745
O	2.133335	3.083042	-1.128349
O	2.916683	2.300810	0.824587
N	-2.984198	-1.630518	-0.604593
N	-1.804631	-2.179520	-0.360653
C	-0.970488	-1.189053	-0.100390
C	0.439317	-1.427463	0.209154
C	-1.648931	0.044295	-0.182569
C	-2.940003	-0.289206	-0.500994
C	1.425104	-0.584373	-0.305207
C	0.845741	-2.473752	1.021598
C	2.767926	-0.760908	-0.012238
C	2.177944	-2.684576	1.319699
C	3.134549	-1.830861	0.806078
C	-4.125843	-2.470431	-0.870454
C	3.439272	1.144996	-1.223451
C	-4.751790	0.943768	0.283985
C	2.801189	2.227343	-0.361773
C	1.487994	4.188793	-0.484207
C	0.518394	4.797850	-1.468373
H	1.108689	0.216513	-0.957781
H	2.465476	-3.506642	1.960228
H	-4.622099	-2.760215	0.054449
H	-3.774173	-3.362175	-1.380062
H	-4.833805	-1.950023	-1.509408
H	4.384005	1.534479	-1.610623
H	2.812225	0.919396	-2.093283
H	-5.593894	1.504874	-0.118301
H	2.243162	4.913144	-0.169804
H	0.973322	3.846537	0.415014
H	0.013300	5.644013	-1.003065
H	1.023109	5.160735	-2.362802
H	-0.242642	4.078564	-1.769081

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	1.703269
Cl2	C20	1.717135
F3	C17	1.333141
F4	C23	1.338742
F5	C23	1.346124
O6	C18	1.346772
O6	C22	1.394014
O7	C15	1.351760
O7	C23	1.368186
O8	C25	1.433202
O8	C24	1.328867
O9	C24	1.194230
N10	C15	1.346033
N10	N11	1.323740
N10	C21	1.442043
N11	C12	1.320817
C12	C13	1.462945
C12	C14	1.410030
C13	C16	1.395401
C13	C17	1.385629
C14	C15	1.370943
C16	C18	1.385701
C16	H27	1.080458
C17	C19	1.381331
C18	C20	1.396013
C19	C20	1.381206
C19	H28	1.081085
C21	H30	1.085624
C21	H31	1.086415
C21	H29	1.088894
C22	H33	1.095760
C22	H32	1.092758
C22	C24	1.523520
C23	H34	1.088950
C25	C26	1.509853
C25	H35	1.092617
C25	H36	1.091158
C26	H38	1.089232
C26	H39	1.089483
C26	H37	1.089781

Total SCF energy

	Value	Units
Total Energy	-2209.90217397	Eh
Nuclear Repulsion	2818.68118074	Eh
Electronic Energy	-5028.58335471	Eh
One Electron Energy	-8649.01494725	Eh
Two Electron Energy	3620.43159254	Eh
Potential Energy	-4413.69638055	Eh
Kinetic Energy	2203.79420658	Eh
Virial Ratio	2.00277157
Dispersion correction	-0.020862034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46257	-1.41065	-1.87321
y	17.38835	-16.44049	0.94786
z	-15.68856	14.11994	-1.56862
μ [Debye]			6.66123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90217397	Eh
Final Single Point Energy	-2209.92303601
Nuclear Repulsion	2818.68118074	Eh
Dispersion correction	-0.020862034	Eh

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