benzovindiflupyr_CONF2_gas

Title:	benzovindiflupyr_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423387
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H15Cl2F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
benzovindiflupyr_CONF2_gas
Cl	-2.823193	-2.693792	1.097667
Cl	-5.267838	-1.156758	0.878464
F	2.218392	-0.547739	-2.319145
F	1.542703	-1.981996	-0.824978
O	2.746835	2.370004	1.058514
N	1.149630	0.929721	0.301976
N	5.394099	-0.743064	0.612714
N	4.755158	-1.462183	-0.295430
C	-1.509234	-0.264350	-0.617782
C	-3.420176	0.948404	-0.787016
C	-1.717731	-0.145588	-2.151062
C	-3.023276	0.686978	-2.266786
C	-2.947817	-0.343551	-0.173563
C	-1.191432	1.130939	-0.121219
C	-2.367896	1.870838	-0.220208
C	-0.002591	1.721614	0.286419
C	-2.405601	3.209713	0.103931
C	-3.590820	-1.269984	0.506028
C	-0.039828	3.075814	0.643863
C	-1.223353	3.791540	0.549798
C	2.424339	1.288849	0.612713
C	3.455571	0.248205	0.393942
C	3.580529	-0.886115	-0.441929
C	4.666760	0.294783	1.046914
C	2.658707	-1.480160	-1.441528
C	6.729104	-1.115423	1.009029
H	-0.861268	-1.079475	-0.306941
H	-4.455714	1.238169	-0.627626
H	-1.841494	-1.135781	-2.590870
H	-0.861443	0.325712	-2.632773
H	-2.886418	1.620002	-2.812749
H	-3.806754	0.118914	-2.769616
H	-3.317446	3.787310	0.026744
H	0.850572	3.568604	0.995785
H	-1.215769	4.835175	0.835930
H	0.999173	-0.033629	0.056649
H	5.028121	1.000423	1.776736
H	3.137388	-2.295626	-1.986030
H	7.400732	-1.076167	0.154114
H	6.732193	-2.123061	1.418754
H	7.080000	-0.422391	1.768387

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	C18	1.722358
Cl2	C18	1.721603
F3	C25	1.354067
F4	C25	1.370196
O5	C21	1.213111
N6	C21	1.360299
N6	C16	1.398195
N6	H36	1.005418
N7	N8	1.322915
N7	C26	1.441511
N7	C24	1.339656
N8	C23	1.316461
C9	H27	1.086697
C9	C11	1.551942
C9	C13	1.507688
C9	C14	1.514729
C10	C12	1.554218
C10	H28	1.087064
C10	C15	1.509784
C10	C13	1.506186
C11	C12	1.552741
C11	H30	1.089678
C11	H29	1.090518
C12	H31	1.089651
C12	H32	1.090584
C13	C18	1.316653
C14	C15	1.393311
C14	C16	1.388672
C15	C17	1.378069
C16	C19	1.401075
C17	C20	1.391054
C17	H33	1.082145
C19	H34	1.076802
C19	C20	1.386306
C20	H35	1.082175
C21	C22	1.481297
C22	C24	1.376779
C22	C23	1.414559
C23	C25	1.483861
C24	H37	1.077567
C25	H38	1.091147
C26	H41	1.086299
C26	H40	1.087758
C26	H39	1.087890

Total SCF energy

	Value	Units
Total Energy	-2054.62684555	Eh
Nuclear Repulsion	2659.09574022	Eh
Electronic Energy	-4713.72258578	Eh
One Electron Energy	-8109.25747594	Eh
Two Electron Energy	3395.53489017	Eh
Potential Energy	-4103.40220657	Eh
Kinetic Energy	2048.77536102	Eh
Virial Ratio	2.00285609
Dispersion correction	-0.022083105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72397	-17.03463	1.68934
y	15.42159	-15.87854	-0.45695
z	-5.81573	5.58012	-0.23561
μ [Debye]			4.48841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2054.62684555	Eh
Final Single Point Energy	-2054.64892866
Nuclear Repulsion	2659.09574022	Eh
Dispersion correction	-0.022083105	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License