benzofenap_CONF278_gas

Title:	benzofenap_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377431
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF278_gas
Cl	0.688093	2.708395	-2.197250
Cl	-4.431593	1.090345	-1.595228
O	1.375088	-0.373575	-1.192112
O	0.987452	2.999885	1.736969
O	2.009916	-2.444095	0.453522
N	3.537635	0.101385	-0.586437
N	4.284385	0.925020	0.167064
C	2.098327	1.413680	0.426800
C	2.233854	0.342212	-0.457170
C	3.444323	1.707973	0.793642
C	0.943468	2.188027	0.836854
C	-0.378405	1.961498	0.159074
C	3.940267	2.753943	1.725889
C	0.342107	-1.081684	-0.552437
C	4.168562	-0.905761	-1.402052
C	-0.599348	2.129377	-1.200874
C	-1.838849	1.887721	-1.804702
C	-1.454182	1.601031	0.963469
C	0.833123	-2.207516	0.339978
C	-0.198199	-2.981075	1.075519
C	-2.863855	1.461957	-0.960832
C	-2.688380	1.331577	0.409462
C	-2.020176	2.102309	-3.275141
C	-1.564035	-2.750631	0.928458
C	0.220283	-3.983411	1.951514
C	-2.071577	-4.503284	2.512160
C	-2.484951	-3.506250	1.635964
C	-0.702245	-4.727975	2.656976
C	-3.060184	-5.313037	3.295082
H	3.551915	2.605225	2.732201
H	5.027627	2.723753	1.759748
H	3.627144	3.749690	1.413189
H	-0.301177	-0.421373	0.033248
H	-0.277375	-1.491968	-1.353367
H	3.950945	-1.901824	-1.025587
H	3.835205	-0.831267	-2.435442
H	5.237673	-0.725303	-1.359957
H	-1.309521	1.509669	2.031758
H	-3.517334	1.030111	1.034165
H	-1.317805	1.496540	-3.847758
H	-3.024526	1.854088	-3.602636
H	-1.830351	3.143521	-3.537215
H	-1.935019	-1.981179	0.262925
H	1.278400	-4.170992	2.074460
H	-3.542468	-3.314292	1.503817
H	-0.357567	-5.500539	3.333711
H	-4.082704	-5.129471	2.969358
H	-2.864883	-6.381115	3.195673
H	-3.004782	-5.073665	4.358443

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	C16	1.727869
Cl2	C21	1.731576
O3	C14	1.406290
O3	C9	1.337898
O4	C11	1.212953
O5	C19	1.205696
N6	C9	1.332123
N6	N7	1.343047
N6	C15	1.441402
N7	C10	1.308174
C8	C11	1.449640
C8	C9	1.395641
C8	C10	1.425793
C10	C13	1.486304
C11	C12	1.502681
C12	C16	1.387969
C12	C18	1.390785
C13	H32	1.089651
C13	H31	1.088306
C13	H30	1.088852
C14	H33	1.092178
C14	C19	1.518222
C14	H34	1.092511
C15	H35	1.086842
C15	H37	1.085051
C15	H36	1.088380
C16	C17	1.399774
C17	C23	1.497037
C17	C21	1.394284
C18	H38	1.081904
C18	C22	1.379411
C19	C20	1.484264
C20	C25	1.395411
C20	C24	1.392925
C21	C22	1.387622
C22	H39	1.080879
C23	H41	1.085166
C23	H42	1.090339
C23	H40	1.090033
C24	H43	1.082876
C24	C27	1.385500
C25	H44	1.081626
C25	C28	1.379533
C26	C28	1.395180
C26	C27	1.390207
C26	C29	1.498670
C27	H45	1.082891
C28	H46	1.083341
C29	H49	1.091378
C29	H47	1.088733
C29	H48	1.090328

Total SCF energy

	Value	Units
Total Energy	-2106.06502686	Eh
Nuclear Repulsion	3134.55910401	Eh
Electronic Energy	-5240.62413087	Eh
One Electron Energy	-9119.57925476	Eh
Two Electron Energy	3878.95512388	Eh
Potential Energy	-4205.84910023	Eh
Kinetic Energy	2099.78407337	Eh
Virial Ratio	2.00299124
Dispersion correction	-0.029069553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27273	-5.95675	-1.68402
y	-22.73536	20.85183	-1.88353
z	13.82682	-14.16236	-0.33554
μ [Debye]			6.47843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06502686	Eh
Final Single Point Energy	-2106.09409641
Nuclear Repulsion	3134.55910401	Eh
Dispersion correction	-0.029069553	Eh

Report data

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