fluindapyr_CONF9_gas

Title:	fluindapyr_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422614
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF9_gas
F	4.849606	-1.763176	0.626547
F	-2.354387	1.899642	1.830538
F	-2.667100	-0.081985	2.681505
O	-0.764661	-0.661214	-1.700551
N	-0.520089	-0.490160	0.545004
N	-4.786995	-0.081004	-1.099039
N	-4.784525	0.402395	0.133487
C	3.954503	0.625990	-0.966112
C	2.999217	1.827888	-1.075026
C	1.568622	1.295577	-0.903785
C	3.142299	-0.301459	-0.087682
C	1.790028	0.038834	-0.096617
C	4.155780	-0.035966	-2.334342
C	5.301202	1.051485	-0.387253
C	0.660249	2.345197	-0.272860
C	0.864901	-0.757697	0.571022
C	3.555109	-1.408526	0.624237
C	1.316467	-1.851586	1.302743
C	2.661160	-2.175165	1.347045
C	-1.245324	-0.468579	-0.602987
C	-2.694644	-0.195273	-0.467704
C	-3.533101	0.341655	0.538053
C	-3.563224	-0.443968	-1.506091
C	-3.240701	0.877032	1.890474
C	-6.017211	-0.150602	-1.849942
H	3.131692	2.377528	-2.009404
H	3.214262	2.526841	-0.259909
H	1.152683	1.008528	-1.875230
H	4.741754	-0.951744	-2.246897
H	3.203280	-0.295199	-2.798995
H	4.688470	0.636952	-3.009774
H	6.026188	0.239569	-0.379785
H	5.721746	1.859085	-0.989773
H	5.195985	1.420872	0.633813
H	0.983216	2.577936	0.743104
H	-0.384197	2.048436	-0.227264
H	0.707043	3.267823	-0.853595
H	0.602849	-2.471095	1.831488
H	3.009458	-3.029364	1.911724
H	-1.007631	-0.521171	1.424581
H	-3.366513	-0.850433	-2.484612
H	-4.152493	1.219880	2.382591
H	-6.222894	-1.174323	-2.157475
H	-6.821201	0.195808	-1.208955
H	-5.966927	0.484713	-2.732718

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.342201
F2	C24	1.354576
F3	C24	1.369110
O4	C20	1.213586
N5	C16	1.410833
N5	C20	1.358056
N5	H40	1.006138
N6	N7	1.323934
N6	C23	1.339795
N6	C25	1.442959
N7	C22	1.316596
C8	C9	1.539153
C8	C14	1.526343
C8	C11	1.513762
C8	C13	1.533216
C9	C10	1.535995
C9	H26	1.092115
C9	H27	1.095078
C10	H28	1.095038
C10	C12	1.509948
C10	C15	1.524766
C11	C17	1.379434
C11	C12	1.394459
C12	C16	1.391425
C13	H29	1.090716
C13	H30	1.091036
C13	H31	1.092147
C14	H34	1.090914
C14	H33	1.091836
C14	H32	1.088516
C15	H36	1.086744
C15	H37	1.091184
C15	H35	1.091173
C16	C18	1.391374
C17	C19	1.381786
C18	C19	1.383787
C18	H38	1.082873
C19	H39	1.081587
C20	C21	1.481056
C21	C23	1.376419
C21	C22	1.415220
C22	C24	1.483634
C23	H41	1.077688
C24	H42	1.091370
C25	H43	1.088525
C25	H45	1.088782
C25	H44	1.085018

Total SCF energy

	Value	Units
Total Energy	-1237.12467130	Eh
Nuclear Repulsion	2298.94839055	Eh
Electronic Energy	-3536.07306185	Eh
One Electron Energy	-6261.88468400	Eh
Two Electron Energy	2725.81162214	Eh
Potential Energy	-2469.31039569	Eh
Kinetic Energy	1232.18572439	Eh
Virial Ratio	2.00400828
Dispersion correction	-0.024021543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.74870	-15.68185	-1.93315
y	9.57644	-9.53116	0.04528
z	-18.15344	17.71988	-0.43357
μ [Debye]			5.03706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.1246713	Eh
Final Single Point Energy	-1237.14869284
Nuclear Repulsion	2298.94839055	Eh
Dispersion correction	-0.024021543	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License