fluopyram_CONF116_gas

Title:	fluopyram_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422565
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_CONF116_gas
Cl	-2.673561	-3.169689	1.153601
F	5.216140	0.421901	1.290994
F	3.264980	-0.257380	1.873883
F	4.296285	-1.206209	0.235819
F	-4.941590	1.513646	1.452933
F	-3.198191	2.751952	1.202849
F	-4.527804	2.429297	-0.453248
O	2.107410	-1.452130	-2.286906
N	1.282742	-1.370156	-0.185706
N	-1.472886	-0.255443	-1.227004
C	-0.688785	-2.533272	-1.140352
C	0.576800	-2.623981	-0.274683
C	-1.600352	-1.451003	-0.657376
C	2.453464	0.546944	-1.059819
C	1.958311	-0.862879	-1.239850
C	3.423017	0.949621	-0.140526
C	-2.515984	-1.636069	0.379559
C	-3.161658	0.641557	0.191641
C	-3.309533	-0.587648	0.808389
C	1.905895	1.488076	-1.924735
C	3.812858	2.283622	-0.088968
C	-2.218983	0.754268	-0.822464
C	4.054975	-0.028030	0.810002
C	2.290112	2.816092	-1.862220
C	3.245328	3.214791	-0.941264
C	-3.965130	1.836267	0.602974
H	-0.403051	-2.311891	-2.167321
H	-1.188258	-3.503038	-1.133584
H	0.323529	-2.936891	0.738394
H	1.237726	-3.384187	-0.689998
H	1.098871	-0.772045	0.601006
H	-4.023331	-0.741613	1.605639
H	1.166854	1.167588	-2.646893
H	4.571553	2.603819	0.610930
H	-2.060238	1.697314	-1.333764
H	1.850181	3.537110	-2.538190
H	3.558506	4.248628	-0.890200

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	1.725098
F2	C23	1.334951
F3	C23	1.344818
F4	C23	1.332675
F5	C26	1.334162
F6	C26	1.336609
F7	C26	1.335624
O8	C15	1.210691
N9	H31	1.005217
N9	C15	1.350905
N9	C12	1.441648
N10	C22	1.319026
N10	C13	1.330446
C11	C12	1.536007
C11	H27	1.088723
C11	C13	1.495168
C11	H28	1.090855
C12	H29	1.090130
C12	H30	1.089598
C13	C17	1.395660
C14	C16	1.395450
C14	C15	1.505054
C14	C20	1.390554
C16	C21	1.390753
C16	C23	1.502889
C17	C19	1.383041
C18	C19	1.383181
C18	C26	1.497362
C18	C22	1.389154
C19	H32	1.081120
C20	C24	1.383892
C20	H33	1.081853
C21	C25	1.384043
C21	H34	1.080741
C22	H35	1.084418
C24	C25	1.385481
C24	H36	1.081823
C25	H37	1.081437

Total SCF energy

	Value	Units
Total Energy	-1860.55004962	Eh
Nuclear Repulsion	2586.78680800	Eh
Electronic Energy	-4447.33685762	Eh
One Electron Energy	-7706.34237651	Eh
Two Electron Energy	3259.00551890	Eh
Potential Energy	-3715.39082294	Eh
Kinetic Energy	1854.84077332	Eh
Virial Ratio	2.00307804
Dispersion correction	-0.019910804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09878	-9.84026	-0.74148
y	-1.44007	1.98550	0.54543
z	-14.09431	14.65000	0.55570
μ [Debye]			2.73298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55004962	Eh
Final Single Point Energy	-1860.56996042
Nuclear Repulsion	2586.786808	Eh
Dispersion correction	-0.019910804	Eh

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