benzofenap_CONF163_gas

Title:	benzofenap_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377449
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_CONF163_gas
Cl	-0.251257	0.800608	-2.285764
Cl	-3.879333	0.829055	1.713927
O	1.601742	-0.637539	-0.104675
O	1.675987	3.732301	-0.410112
O	-0.021934	-0.721111	2.968102
N	3.669925	-0.246580	-1.105284
N	4.420680	0.750328	-1.600342
C	2.497146	1.577478	-0.769002
C	2.510254	0.200953	-0.610763
C	3.742629	1.854359	-1.397259
C	1.470739	2.538274	-0.399944
C	0.136876	2.037579	0.077153
C	4.290304	3.170024	-1.817735
C	1.613921	-0.792185	1.309879
C	4.103736	-1.611189	-1.253277
C	-0.720041	1.250963	-0.681877
C	-1.975876	0.836292	-0.229505
C	-0.291639	2.455210	1.330864
C	0.244064	-1.148718	1.870270
C	-0.693441	-2.038341	1.142250
C	-2.343263	1.269019	1.043650
C	-1.519188	2.064307	1.822963
C	-2.847238	-0.019762	-1.092902
C	-0.351266	-2.795118	0.024079
C	-1.988584	-2.154097	1.652584
C	-2.573263	-3.751501	-0.060724
C	-1.280337	-3.643152	-0.559676
C	-2.912132	-2.985215	1.054276
C	-3.576444	-4.674188	-0.684737
H	3.607896	3.685732	-2.492250
H	4.440138	3.826828	-0.961953
H	5.243186	3.027513	-2.323411
H	2.320964	-1.583132	1.595133
H	1.934282	0.129498	1.800796
H	3.724177	-2.048892	-2.176602
H	5.189109	-1.617762	-1.280129
H	3.768499	-2.215740	-0.413698
H	0.349217	3.090244	1.927585
H	-1.840445	2.375667	2.806230
H	-3.780234	-0.274471	-0.601489
H	-3.084623	0.486998	-2.028762
H	-2.338113	-0.950286	-1.346638
H	0.637175	-2.741454	-0.406713
H	-2.268800	-1.577581	2.522872
H	-0.991432	-4.227445	-1.424663
H	-3.914705	-3.044073	1.460561
H	-3.750030	-5.545567	-0.050640
H	-4.539086	-4.181351	-0.822305
H	-3.244580	-5.036604	-1.656383

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	1.730616
Cl2	C21	1.732729
O3	C9	1.335885
O3	C14	1.423034
O4	C11	1.211582
O5	C19	1.207824
N6	C9	1.337787
N6	C15	1.439532
N6	N7	1.342587
N7	C10	1.311442
C8	C9	1.385652
C8	C11	1.453563
C8	C10	1.422181
C10	C13	1.485841
C11	C12	1.502500
C12	C18	1.389184
C12	C16	1.388956
C13	H31	1.089130
C13	H32	1.088118
C13	H30	1.089314
C14	H34	1.092305
C14	H33	1.098579
C14	C19	1.522387
C15	H37	1.087547
C15	H36	1.085725
C15	H35	1.090036
C16	C17	1.397753
C17	C21	1.393969
C17	C23	1.495846
C18	C22	1.379073
C18	H38	1.081684
C19	C20	1.483360
C20	C25	1.396866
C20	C24	1.392875
C21	C22	1.385248
C22	H39	1.080262
C23	H42	1.090626
C23	H41	1.090409
C23	H40	1.084825
C24	C27	1.386760
C24	H43	1.079573
C25	H44	1.080876
C25	C28	1.379011
C26	C27	1.390090
C26	C29	1.499038
C26	C28	1.394723
C27	H45	1.083082
C28	H46	1.083367
C29	H47	1.091564
C29	H48	1.090180
C29	H49	1.088841

Total SCF energy

	Value	Units
Total Energy	-2106.06066429	Eh
Nuclear Repulsion	3277.77889223	Eh
Electronic Energy	-5383.83955652	Eh
One Electron Energy	-9406.22880667	Eh
Two Electron Energy	4022.38925014	Eh
Potential Energy	-4205.85382537	Eh
Kinetic Energy	2099.79316108	Eh
Virial Ratio	2.00298482
Dispersion correction	-0.035005877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35076	-7.56817	-0.21741
y	-19.72651	17.43047	-2.29603
z	-4.58681	4.31896	-0.26786
μ [Debye]			5.90156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06066429	Eh
Final Single Point Energy	-2106.09567017
Nuclear Repulsion	3277.77889223	Eh
Dispersion correction	-0.035005877	Eh

Report data

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