benzovindiflupyr_CONF3_gas

Title:	benzovindiflupyr_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423386
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_CONF3_gas
Cl	-2.639559	-2.744682	0.597237
Cl	-5.129753	-1.270545	0.716098
F	1.769819	-1.360205	-1.720973
F	1.527491	-2.186559	0.278106
O	2.647285	2.192073	1.436793
N	1.189969	1.070461	0.096013
N	5.490030	-0.525067	0.322496
N	4.743149	-1.480537	-0.206847
C	-1.485590	-0.071688	-0.847062
C	-3.434009	1.091531	-0.752610
C	-1.791095	0.233136	-2.338486
C	-3.119722	1.034319	-2.272824
C	-2.894235	-0.252919	-0.339216
C	-1.175850	1.257036	-0.190587
C	-2.374168	1.966020	-0.127015
C	0.015062	1.816611	0.250676
C	-2.428929	3.239153	0.396671
C	-3.473512	-1.281062	0.245115
C	-0.037405	3.102312	0.804475
C	-1.241090	3.786351	0.872287
C	2.394492	1.264972	0.695648
C	3.452418	0.274915	0.382212
C	3.509189	-1.022823	-0.181313
C	4.767933	0.540087	0.692488
C	2.451725	-1.935675	-0.681082
C	6.918886	-0.696410	0.406467
H	-0.795090	-0.892214	-0.670371
H	-4.465356	1.324059	-0.499920
H	-1.918408	-0.696358	-2.894366
H	-0.981965	0.791944	-2.808731
H	-3.035612	2.033305	-2.699940
H	-3.918340	0.512746	-2.801449
H	-3.358296	3.790853	0.451193
H	0.857590	3.565804	1.184109
H	-1.246131	4.776444	1.309044
H	1.118771	0.308757	-0.555543
H	5.202496	1.414276	1.148500
H	2.874817	-2.878448	-1.031727
H	7.332022	0.067102	1.059888
H	7.376472	-0.609184	-0.577678
H	7.144683	-1.676571	0.818367

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	1.720945
Cl2	C18	1.721938
F3	C25	1.370232
F4	C25	1.355431
O5	C21	1.213555
N6	C16	1.400381
N6	H36	1.004882
N6	C21	1.359512
N7	C26	1.441541
N7	N8	1.323238
N7	C24	1.338981
N8	C23	1.316363
C9	H27	1.086864
C9	C11	1.552610
C9	C13	1.508321
C9	C14	1.514069
C10	C12	1.553416
C10	C15	1.509756
C10	H28	1.087013
C10	C13	1.506584
C11	C12	1.552886
C11	H30	1.089995
C11	H29	1.090491
C12	H31	1.089714
C12	H32	1.090538
C13	C18	1.316846
C14	C15	1.393795
C14	C16	1.387843
C15	C17	1.377720
C16	C19	1.400883
C17	H33	1.082159
C17	C20	1.391617
C19	H34	1.077016
C19	C20	1.386133
C20	H35	1.082158
C21	C22	1.482451
C22	C24	1.377377
C22	C23	1.415947
C23	C25	1.483677
C24	H37	1.077496
C25	H38	1.091229
C26	H39	1.086550
C26	H41	1.086905
C26	H40	1.088823

Total SCF energy

	Value	Units
Total Energy	-2054.62682671	Eh
Nuclear Repulsion	2666.31819344	Eh
Electronic Energy	-4720.94502016	Eh
One Electron Energy	-8123.79915276	Eh
Two Electron Energy	3402.85413261	Eh
Potential Energy	-4103.39618399	Eh
Kinetic Energy	2048.76935728	Eh
Virial Ratio	2.00285902
Dispersion correction	-0.022069019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.84937	-17.02210	1.82727
y	19.88841	-19.85382	0.03459
z	-8.45732	7.54699	-0.91033
μ [Debye]			5.18976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2054.62682671	Eh
Final Single Point Energy	-2054.64889573
Nuclear Repulsion	2666.31819344	Eh
Dispersion correction	-0.022069019	Eh

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