fluopyram_CONF95_gas

Title:	fluopyram_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422539
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_CONF95_gas
Cl	-3.033874	-2.708247	-1.580209
F	6.128692	0.416830	0.340715
F	4.616195	-0.923262	1.065453
F	5.235505	-0.997384	-1.000645
F	-5.581935	1.699660	-0.432188
F	-5.412438	1.614845	1.712685
F	-4.125879	2.917190	0.588688
O	2.377530	-1.823741	-0.657440
N	1.172882	-0.929523	1.033467
N	-1.669066	-0.336865	1.256301
C	-0.714748	-2.400886	0.390907
C	0.439614	-2.130525	1.347052
C	-1.779550	-1.343887	0.397217
C	2.558025	0.519719	-0.275315
C	2.050805	-0.867639	0.010764
C	3.916700	0.837257	-0.329295
C	-2.875197	-1.404228	-0.468673
C	-3.699901	0.618863	0.465734
C	-3.843825	-0.419354	-0.439248
C	1.621406	1.501422	-0.577383
C	4.308087	2.118873	-0.691110
C	-2.589747	0.609734	1.297215
C	4.973280	-0.178931	0.014497
C	2.017389	2.777102	-0.947542
C	3.364515	3.084544	-1.006763
C	-4.712305	1.716431	0.579334
H	-0.324467	-2.526989	-0.622253
H	-1.171025	-3.363627	0.643694
H	0.077071	-2.041994	2.369997
H	1.121909	-2.979779	1.316239
H	0.896659	-0.083975	1.500601
H	-4.686283	-0.472449	-1.114889
H	0.566211	1.258384	-0.545304
H	5.356361	2.379118	-0.724975
H	-2.431043	1.396833	2.026041
H	1.273808	3.524274	-1.190456
H	3.688278	4.075986	-1.292795

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	1.720801
F2	C23	1.340271
F3	C23	1.336431
F4	C23	1.330090
F5	C26	1.334059
F6	C26	1.336035
F7	C26	1.336340
O8	C15	1.211353
N9	H31	1.004721
N9	C15	1.349259
N9	C12	1.441674
N10	C22	1.321127
N10	C13	1.328279
C11	C13	1.500363
C11	H28	1.094970
C11	C12	1.523109
C11	H27	1.093030
C12	H29	1.088895
C12	H30	1.089820
C13	C17	1.397801
C14	C16	1.396332
C14	C20	1.390051
C14	C15	1.504618
C16	C21	1.388032
C16	C23	1.505720
C17	C19	1.381696
C18	C19	1.384775
C18	C26	1.497505
C18	C22	1.387042
C19	H32	1.081224
C20	H33	1.083297
C20	C24	1.386066
C21	H34	1.080626
C21	C25	1.386537
C22	H35	1.084389
C24	C25	1.383032
C24	H36	1.081751
C25	H37	1.081478

Total SCF energy

	Value	Units
Total Energy	-1860.55151857	Eh
Nuclear Repulsion	2522.74394160	Eh
Electronic Energy	-4383.29546016	Eh
One Electron Energy	-7578.45924645	Eh
Two Electron Energy	3195.16378629	Eh
Potential Energy	-3715.38732182	Eh
Kinetic Energy	1854.83580326	Eh
Virial Ratio	2.00308152
Dispersion correction	-0.018495244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.36387	-8.64311	-1.27924
y	0.23976	0.72178	0.96153
z	2.16351	-1.76387	0.39964
μ [Debye]			4.19258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55151857	Eh
Final Single Point Energy	-1860.57001381
Nuclear Repulsion	2522.7439416	Eh
Dispersion correction	-0.018495244	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License