fluopyram_CONF107_gas

Title:	fluopyram_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422568
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_CONF107_gas
Cl	-3.172763	-2.614887	2.071933
F	5.563038	-0.979963	0.211598
F	4.327844	-0.860326	-1.552687
F	5.976038	0.492097	-1.293539
F	-5.632271	1.781656	0.636956
F	-4.283627	2.820851	-0.685014
F	-5.604494	1.313768	-1.462794
O	2.711624	-1.852811	0.800026
N	1.141044	-0.961390	-0.567251
N	-1.685825	-0.350919	-0.789514
C	-0.749263	-2.355481	0.218494
C	0.391816	-2.174143	-0.773518
C	-1.830979	-1.320990	0.104319
C	2.774925	0.491137	0.402477
C	2.227875	-0.900303	0.229798
C	4.078502	0.843166	0.048473
C	-2.977482	-1.366088	0.903447
C	-3.784971	0.588030	-0.181983
C	-3.964092	-0.410559	0.762122
C	1.960133	1.436327	1.014144
C	4.543551	2.121926	0.322303
C	-2.621557	0.571659	-0.934783
C	4.988130	-0.137175	-0.642278
C	2.431815	2.708954	1.295365
C	3.727664	3.050316	0.950953
C	-4.831623	1.632316	-0.420253
H	-1.192028	-3.346670	0.079029
H	-0.349901	-2.360910	1.237051
H	1.073092	-3.018523	-0.681007
H	0.010655	-2.173638	-1.794613
H	0.773514	-0.120101	-0.977041
H	-4.848797	-0.453079	1.382550
H	0.948969	1.166102	1.293051
H	5.547419	2.408493	0.042263
H	-2.428494	1.329909	-1.684644
H	1.787732	3.428309	1.783541
H	4.107534	4.040309	1.163332

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	1.721335
F2	C23	1.330382
F3	C23	1.337075
F4	C23	1.340181
F5	C26	1.334553
F6	C26	1.335295
F7	C26	1.336299
O8	C15	1.210968
N9	H31	1.005372
N9	C15	1.349155
N9	C12	1.440367
N10	C22	1.322062
N10	C13	1.327044
C11	H28	1.094065
C11	C13	1.501105
C11	H27	1.094508
C11	C12	1.522837
C12	H30	1.089917
C12	H29	1.088886
C13	C17	1.398252
C14	C16	1.395907
C14	C15	1.505054
C14	C20	1.389751
C16	C21	1.387977
C16	C23	1.505200
C17	C19	1.380727
C18	C19	1.385857
C18	C26	1.497593
C18	C22	1.385824
C19	H32	1.081407
C20	C24	1.386055
C20	H33	1.083173
C21	H34	1.080877
C21	C25	1.386644
C22	H35	1.083747
C24	H36	1.081957
C24	C25	1.383608
C25	H37	1.081431

Total SCF energy

	Value	Units
Total Energy	-1860.55209193	Eh
Nuclear Repulsion	2501.70703594	Eh
Electronic Energy	-4362.25912787	Eh
One Electron Energy	-7536.31408284	Eh
Two Electron Energy	3174.05495497	Eh
Potential Energy	-3715.38693386	Eh
Kinetic Energy	1854.83484193	Eh
Virial Ratio	2.00308235
Dispersion correction	-0.018047179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96638	-10.36226	-1.39589
y	0.04927	0.91867	0.96794
z	2.53358	-2.53909	-0.00551
μ [Debye]			4.31764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55209193	Eh
Final Single Point Energy	-1860.57013911
Nuclear Repulsion	2501.70703594	Eh
Dispersion correction	-0.018047179	Eh

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