fluopyram_CONF3_gas

Title:	fluopyram_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422555
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_CONF3_gas
Cl	-0.783532	-1.371096	-2.252263
F	3.782016	-0.684725	1.557857
F	4.103382	-1.513957	-0.407143
F	5.368853	0.058678	0.319495
F	-4.580374	1.849451	1.570459
F	-3.336055	2.707468	0.032878
F	-5.079397	1.573598	-0.505818
O	0.404048	0.004866	1.776403
N	1.187306	-1.649615	0.442894
N	-2.464391	-1.620799	1.323190
C	-0.831004	-3.092900	0.364380
C	0.474939	-2.726365	1.084843
C	-1.718070	-1.891922	0.262701
C	1.802299	0.638104	-0.022828
C	1.081236	-0.361488	0.841760
C	3.173644	0.649468	-0.287881
C	-1.724789	-1.036566	-0.842426
C	-3.235337	0.387672	0.315730
C	-2.490330	0.111165	-0.819259
C	1.004527	1.646707	-0.553345
C	3.709201	1.637608	-1.107368
C	-3.193669	-0.521364	1.361955
C	4.105355	-0.371434	0.303974
C	1.540638	2.620502	-1.376715
C	2.896333	2.611487	-1.660434
C	-4.063022	1.632599	0.362454
H	-0.615003	-3.516536	-0.616771
H	-1.345269	-3.856575	0.948881
H	0.254800	-2.426448	2.107720
H	1.123018	-3.603169	1.131858
H	1.662014	-1.849694	-0.420189
H	-2.493329	0.775636	-1.673805
H	-0.049397	1.664900	-0.308710
H	4.770522	1.662469	-1.309179
H	-3.766087	-0.362596	2.267222
H	0.901695	3.390583	-1.787610
H	3.327918	3.371248	-2.297594

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	1.727864
F2	C23	1.332262
F3	C23	1.345753
F4	C23	1.334790
F5	C26	1.331899
F6	C26	1.338822
F7	C26	1.338057
O8	C15	1.210932
N9	C15	1.352633
N9	C12	1.441858
N9	H31	1.005133
N10	C22	1.319889
N10	C13	1.324817
C11	H28	1.090555
C11	C13	1.496520
C11	H27	1.090312
C11	C12	1.535872
C12	H30	1.091330
C12	H29	1.088434
C13	C17	1.397492
C14	C16	1.396771
C14	C20	1.391103
C14	C15	1.505533
C16	C21	1.390971
C16	C23	1.503535
C17	C19	1.379810
C18	C26	1.495690
C18	C19	1.385529
C18	C22	1.386604
C19	H32	1.082488
C20	C24	1.383340
C20	H33	1.082097
C21	H34	1.080624
C21	C25	1.383863
C22	H35	1.082764
C24	C25	1.385094
C24	H36	1.081715
C25	H37	1.081423

Total SCF energy

	Value	Units
Total Energy	-1860.54864874	Eh
Nuclear Repulsion	2680.76055846	Eh
Electronic Energy	-4541.30920720	Eh
One Electron Energy	-7894.54805103	Eh
Two Electron Energy	3353.23884383	Eh
Potential Energy	-3715.39171747	Eh
Kinetic Energy	1854.84306873	Eh
Virial Ratio	2.00307604
Dispersion correction	-0.022464126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34962	-4.02521	0.32441
y	-6.33066	5.98695	-0.34371
z	-1.14702	-0.26897	-1.41600
μ [Debye]			3.79437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.54864874	Eh
Final Single Point Energy	-1860.57111287
Nuclear Repulsion	2680.76055846	Eh
Dispersion correction	-0.022464126	Eh

Report data

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