fluopyram_CONF79_gas

Title:	fluopyram_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422545
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_CONF79_gas
Cl	-3.169496	-2.310667	2.254928
F	3.151121	0.193947	-2.199874
F	5.211162	0.634993	-1.795641
F	4.306274	-1.104350	-0.923012
F	-4.354218	2.542868	-0.344403
F	-4.229545	1.790464	-2.356612
F	-5.703703	1.002521	-0.995553
O	2.429169	-1.663796	1.859494
N	1.418575	-1.170875	-0.101115
N	-1.358243	-0.675962	-0.839052
C	-0.577094	-2.443920	0.633985
C	0.694904	-2.413814	-0.202546
C	-1.611247	-1.441954	0.212296
C	2.829525	0.482859	0.938203
C	2.228805	-0.898436	0.940097
C	3.679518	0.991913	-0.046078
C	-2.827166	-1.313642	0.893760
C	-3.471293	0.394258	-0.629135
C	-3.764120	-0.392605	0.475803
C	2.525697	1.273463	2.041173
C	4.176759	2.285202	0.073659
C	-2.248921	0.211591	-1.252797
C	4.088754	0.171971	-1.238401
C	3.011777	2.564504	2.149007
C	3.836182	3.073363	1.159238
C	-4.443268	1.435866	-1.088765
H	-1.015708	-3.445884	0.584103
H	-0.323441	-2.294788	1.686834
H	1.345768	-3.223958	0.123602
H	0.466341	-2.583732	-1.253814
H	1.144657	-0.434628	-0.728884
H	-4.703931	-0.300627	1.003942
H	1.897537	0.865412	2.821715
H	4.844229	2.684684	-0.676407
H	-1.968475	0.794789	-2.121302
H	2.754462	3.167652	3.009306
H	4.228487	4.078200	1.236068

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	1.721635
F2	C23	1.343156
F3	C23	1.335929
F4	C23	1.332584
F5	C26	1.336959
F6	C26	1.333737
F7	C26	1.336104
O8	C15	1.212935
N9	H31	1.005577
N9	C15	1.347152
N9	C12	1.441834
N10	C13	1.325174
N10	C22	1.323723
C11	H27	1.094898
C11	H28	1.093193
C11	C13	1.500410
C11	C12	1.522718
C12	H30	1.089164
C12	H29	1.089188
C13	C17	1.399756
C14	C15	1.506268
C14	C16	1.396579
C14	C20	1.390651
C16	C21	1.390749
C16	C23	1.503800
C17	C19	1.378724
C18	C19	1.387728
C18	C22	1.384382
C18	C26	1.496978
C19	H32	1.081959
C20	H33	1.081821
C20	C24	1.383723
C21	H34	1.080602
C21	C25	1.384078
C22	H35	1.083084
C24	H36	1.081718
C24	C25	1.385000
C25	H37	1.081436

Total SCF energy

	Value	Units
Total Energy	-1860.55343531	Eh
Nuclear Repulsion	2535.62643867	Eh
Electronic Energy	-4396.17987399	Eh
One Electron Energy	-7604.16189834	Eh
Two Electron Energy	3207.98202436	Eh
Potential Energy	-3715.38983078	Eh
Kinetic Energy	1854.83639546	Eh
Virial Ratio	2.00308223
Dispersion correction	-0.018304288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89858	-14.63341	-0.73483
y	-2.34888	3.08246	0.73358
z	10.31720	-10.31008	0.00711
μ [Debye]			2.63929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55343531	Eh
Final Single Point Energy	-1860.5717396
Nuclear Repulsion	2535.62643867	Eh
Dispersion correction	-0.018304288	Eh

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