benzovindiflupyr_CONF11_gas

Title:	benzovindiflupyr_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423389
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_CONF11_gas
Cl	-2.969690	-2.539078	1.565220
Cl	-5.362645	-0.947563	1.207136
F	3.325157	1.339424	2.216870
F	3.993680	2.331431	0.398407
O	1.176545	-0.463603	-1.720310
N	1.114546	0.818843	0.149600
N	4.814236	-1.825019	-0.329163
N	5.157133	-0.803445	0.438821
C	-1.676055	-0.526696	-0.646774
C	-3.554184	0.727366	-0.918792
C	-1.994728	-0.671119	-2.159553
C	-3.273807	0.186246	-2.345696
C	-3.085276	-0.455478	-0.108907
C	-1.277166	0.912155	-0.422235
C	-2.433327	1.682647	-0.589009
C	-0.080343	1.523401	-0.099633
C	-2.422555	3.051910	-0.443426
C	-3.718479	-1.210302	0.764585
C	-0.066953	2.912790	0.057756
C	-1.217025	3.663598	-0.106894
C	1.702907	-0.053402	-0.706923
C	3.053772	-0.525986	-0.326753
C	4.109823	-0.006118	0.457321
C	3.572003	-1.702901	-0.816971
C	4.242765	1.269861	1.203702
C	5.737420	-2.915175	-0.522571
H	-1.018946	-1.286739	-0.237008
H	-4.563497	1.092955	-0.746765
H	-2.186379	-1.718180	-2.396356
H	-1.157035	-0.339542	-2.766794
H	-3.140034	0.999359	-3.059046
H	-4.113587	-0.419857	-2.687592
H	-3.324931	3.637320	-0.564481
H	0.866443	3.401574	0.309807
H	-1.174129	4.736045	0.029073
H	1.620586	1.096328	0.973521
H	3.125171	-2.432725	-1.471791
H	5.237935	1.370890	1.639940
H	5.384459	-3.542079	-1.337186
H	5.817937	-3.517183	0.381368
H	6.718572	-2.521618	-0.776566

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	1.722599
Cl2	C18	1.722836
F3	C25	1.368705
F4	C25	1.355535
O5	C21	1.213373
N6	C16	1.409354
N6	C21	1.356691
N6	H36	1.005942
N7	C26	1.441567
N7	N8	1.323250
N7	C24	1.340154
N8	C23	1.316408
C9	H27	1.085065
C9	C11	1.552711
C9	C13	1.510059
C9	C14	1.509908
C10	C12	1.551605
C10	H28	1.087180
C10	C15	1.509185
C10	C13	1.508280
C11	C12	1.551054
C11	H30	1.086469
C11	H29	1.090478
C12	H31	1.089916
C12	H32	1.090635
C13	C18	1.316698
C14	C16	1.382056
C14	C15	1.399350
C15	C17	1.377023
C16	C19	1.398339
C17	H33	1.082424
C17	C20	1.393097
C19	H34	1.083359
C19	C20	1.383289
C20	H35	1.081882
C21	C22	1.480777
C22	C24	1.376229
C22	C23	1.414312
C23	C25	1.484210
C24	H37	1.077539
C25	H38	1.091272
C26	H40	1.089037
C26	H41	1.087226
C26	H39	1.086825

Total SCF energy

	Value	Units
Total Energy	-2054.62629711	Eh
Nuclear Repulsion	2636.97984177	Eh
Electronic Energy	-4691.60613888	Eh
One Electron Energy	-8065.46855738	Eh
Two Electron Energy	3373.86241850	Eh
Potential Energy	-4103.40577838	Eh
Kinetic Energy	2048.77948126	Eh
Virial Ratio	2.00285380
Dispersion correction	-0.022037751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.13819	-10.57484	1.56335
y	1.58303	-2.20397	-0.62093
z	-18.53472	18.17343	-0.36129
μ [Debye]			4.37318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2054.62629711	Eh
Final Single Point Energy	-2054.64833486
Nuclear Repulsion	2636.97984177	Eh
Dispersion correction	-0.022037751	Eh

Report data

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