fluopyram_CONF54_gas

Title:	fluopyram_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422552
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF54_gas
Cl	-2.351924	-3.485386	0.795508
F	0.741354	1.237712	0.570054
F	2.126661	-0.088775	1.550686
F	2.211598	2.024384	1.920946
F	-5.036714	1.527450	0.528960
F	-3.960770	1.265474	2.371407
F	-3.265498	2.687511	0.908021
O	3.475767	-2.118778	-0.668584
N	1.424182	-1.303096	-1.141006
N	-1.457105	-0.246195	-1.278443
C	-0.658902	-2.488651	-1.618829
C	0.751377	-2.577583	-1.038658
C	-1.515044	-1.509913	-0.873575
C	3.287977	0.217970	-1.030129
C	2.744180	-1.181734	-0.901227
C	2.975655	1.275969	-0.174836
C	-2.305375	-1.861123	0.222314
C	-2.983745	0.410409	0.419664
C	-3.054185	-0.897865	0.870356
C	4.209383	0.425076	-2.050411
C	3.558916	2.522501	-0.375706
C	-2.156172	0.687361	-0.657510
C	2.017657	1.106503	0.970506
C	4.778589	1.669770	-2.254058
C	4.448801	2.722835	-1.416507
C	-3.811606	1.480535	1.062000
H	-0.605143	-2.169086	-2.660748
H	-1.100579	-3.484341	-1.604780
H	0.708834	-2.906772	0.003748
H	1.316481	-3.335507	-1.583873
H	0.877546	-0.489893	-1.379870
H	-3.671049	-1.173129	1.715280
H	4.479778	-0.404468	-2.690096
H	3.331721	3.345088	0.287545
H	-2.047668	1.694716	-1.039725
H	5.485102	1.813941	-3.060398
H	4.892724	3.698179	-1.561856

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	C17	1.723064
F2	C23	1.344071
F3	C23	1.333109
F4	C23	1.335461
F5	C26	1.336870
F6	C26	1.335308
F7	C26	1.333692
O8	C15	1.211360
N9	C12	1.444804
N9	C15	1.347077
N9	H31	1.008547
N10	C22	1.321279
N10	C13	1.328254
C11	C12	1.527545
C11	H27	1.091149
C11	C13	1.498770
C11	H28	1.089346
C12	H30	1.091353
C12	H29	1.093977
C13	C17	1.396046
C14	C15	1.507150
C14	C20	1.390272
C14	C16	1.395863
C16	C23	1.502760
C16	C21	1.390821
C17	C19	1.381499
C18	C22	1.386320
C18	C26	1.497705
C18	C19	1.385520
C19	H32	1.081752
C20	H33	1.081875
C20	C24	1.383738
C21	H34	1.080819
C21	C25	1.383942
C22	H35	1.082878
C24	C25	1.385351
C24	H36	1.081726
C25	H37	1.081430

Total SCF energy

	Value	Units
Total Energy	-1860.55112536	Eh
Nuclear Repulsion	2626.63014170	Eh
Electronic Energy	-4487.18126706	Eh
One Electron Energy	-7786.09223567	Eh
Two Electron Energy	3298.91096860	Eh
Potential Energy	-3715.38197693	Eh
Kinetic Energy	1854.83085157	Eh
Virial Ratio	2.00308399
Dispersion correction	-0.019516029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.71541	-23.12905	-0.41365
y	-6.63088	7.09253	0.46165
z	-21.21108	20.15377	-1.05731
μ [Debye]			3.11527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55112536	Eh
Final Single Point Energy	-1860.57064139
Nuclear Repulsion	2626.6301417	Eh
Dispersion correction	-0.019516029	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License