fluopyram_CONF97_gas

Title:	fluopyram_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422538
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_CONF97_gas
Cl	-3.174240	-2.739935	-1.571685
F	6.106315	0.464704	0.528155
F	4.540306	-0.869049	1.142917
F	5.363656	-1.004528	-0.846461
F	-5.964556	1.315795	0.228705
F	-4.835931	2.157768	1.860865
F	-4.400670	2.740399	-0.162149
O	2.464114	-1.853178	-0.774957
N	1.172077	-0.923136	0.831935
N	-1.656924	-0.331387	1.152856
C	-0.734801	-2.388902	0.241456
C	0.449002	-2.125048	1.162179
C	-1.810159	-1.344504	0.309718
C	2.615328	0.498822	-0.440528
C	2.099406	-0.883773	-0.147010
C	3.968634	0.834436	-0.374352
C	-2.960252	-1.424777	-0.482492
C	-3.748839	0.592029	0.497192
C	-3.936921	-0.453256	-0.393588
C	1.700999	1.453631	-0.869437
C	4.379788	2.107026	-0.746019
C	-2.585942	0.604522	1.250708
C	4.994851	-0.155187	0.108493
C	2.117312	2.719848	-1.249580
C	3.460489	3.045242	-1.189536
C	-4.745542	1.703799	0.609006
H	-0.379192	-2.486143	-0.788131
H	-1.171113	-3.362581	0.486694
H	0.118595	-2.046794	2.197108
H	1.132369	-2.971323	1.101679
H	0.873670	-0.069181	1.269583
H	-4.825148	-0.523771	-1.006621
H	0.650503	1.195897	-0.927829
H	5.423438	2.381340	-0.687393
H	-2.391181	1.393814	1.967201
H	1.392979	3.446323	-1.592846
H	3.798728	4.030140	-1.481321

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	1.720980
F2	C23	1.340050
F3	C23	1.336504
F4	C23	1.330163
F5	C26	1.334605
F6	C26	1.334694
F7	C26	1.337220
O8	C15	1.211229
N9	H31	1.004899
N9	C15	1.349008
N9	C12	1.441003
N10	C22	1.322337
N10	C13	1.326940
C11	C13	1.500607
C11	H28	1.094788
C11	C12	1.522741
C11	H27	1.093601
C12	H29	1.089206
C12	H30	1.089418
C13	C17	1.398840
C14	C20	1.389828
C14	C16	1.395870
C14	C15	1.504625
C16	C21	1.388045
C16	C23	1.505196
C17	C19	1.380449
C18	C19	1.386176
C18	C26	1.497315
C18	C22	1.385739
C19	H32	1.081540
C20	H33	1.083226
C20	C24	1.386049
C21	H34	1.080690
C21	C25	1.386386
C22	H35	1.083640
C24	C25	1.383333
C24	H36	1.081784
C25	H37	1.081466

Total SCF energy

	Value	Units
Total Energy	-1860.55194273	Eh
Nuclear Repulsion	2513.98002734	Eh
Electronic Energy	-4374.53197007	Eh
One Electron Energy	-7560.89965580	Eh
Two Electron Energy	3186.36768573	Eh
Potential Energy	-3715.39137438	Eh
Kinetic Energy	1854.83943166	Eh
Virial Ratio	2.00307979
Dispersion correction	-0.018304088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85333	-9.17941	-1.32608
y	0.07110	0.87998	0.95108
z	0.13413	0.17247	0.30660
μ [Debye]			4.22049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55194273	Eh
Final Single Point Energy	-1860.57024681
Nuclear Repulsion	2513.98002734	Eh
Dispersion correction	-0.018304088	Eh

Report data

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