benzofenap_CONF11_gas

Title:	benzofenap_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377456
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_CONF11_gas
Cl	-0.881600	0.421992	1.002552
Cl	-3.666674	4.698219	-0.797812
O	3.131815	-1.370485	-0.898002
O	0.681277	-0.034123	-2.398948
O	1.953823	-2.033293	1.407417
N	3.825877	0.362778	0.410233
N	3.501999	1.602826	0.816569
C	1.919890	0.812606	-0.584554
C	2.920790	-0.147966	-0.420341
C	2.357529	1.885907	0.250955
C	0.782203	0.748325	-1.472776
C	-0.326527	1.738227	-1.262665
C	1.729117	3.210618	0.515922
C	2.051017	-2.272107	-0.949079
C	4.977840	-0.309976	0.951422
C	-1.168732	1.676385	-0.159427
C	-2.225491	2.569204	0.029587
C	-0.558987	2.700523	-2.232759
C	1.432797	-2.495558	0.422003
C	0.187723	-3.297137	0.494315
C	-2.391283	3.540693	-0.959065
C	-1.582014	3.616058	-2.079359
C	-3.147955	2.520291	1.207842
C	-0.397567	-3.510970	1.741766
C	-0.422977	-3.845286	-0.631341
C	-2.179172	-4.792358	0.730366
C	-1.561403	-4.245315	1.854081
C	-1.586577	-4.585118	-0.511127
C	-3.465404	-5.551991	0.853203
H	2.423804	3.824419	1.086179
H	1.475698	3.741476	-0.400926
H	0.812624	3.112497	1.097839
H	1.304979	-1.945178	-1.675175
H	2.468758	-3.216940	-1.307169
H	4.674061	-1.204080	1.493010
H	5.679971	-0.586248	0.166577
H	5.461835	0.380292	1.634466
H	0.074441	2.739780	-3.109100
H	-1.758437	4.378621	-2.824691
H	-4.183506	2.410531	0.884331
H	-2.916265	1.696572	1.875077
H	-3.088976	3.445236	1.782668
H	0.069050	-3.094402	2.624327
H	-0.006130	-3.699462	-1.619370
H	-2.001889	-4.397628	2.832001
H	-2.044912	-5.001737	-1.399666
H	-3.576624	-6.289753	0.059124
H	-3.535666	-6.072781	1.807673
H	-4.319731	-4.874648	0.789269

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	1.733823
Cl2	C21	1.729882
O3	C9	1.329377
O3	C14	1.408423
O4	C11	1.216637
O5	C19	1.206730
N6	N7	1.344517
N6	C9	1.330374
N6	C15	1.439619
N7	C10	1.307618
C8	C10	1.428838
C8	C11	1.444784
C8	C9	1.396949
C10	C13	1.489956
C11	C12	1.501111
C12	C16	1.389341
C12	C18	1.386050
C13	H30	1.088363
C13	H32	1.090053
C13	H31	1.089331
C14	C19	1.520524
C14	H33	1.091179
C14	H34	1.093364
C15	H35	1.088587
C15	H36	1.088713
C15	H37	1.085021
C16	C17	1.396278
C17	C23	1.497203
C17	C21	1.395962
C18	C22	1.381420
C18	H38	1.082010
C19	C20	1.482554
C20	C25	1.393027
C20	C24	1.394426
C21	C22	1.384072
C22	H39	1.080809
C23	H42	1.090608
C23	H40	1.090446
C23	H41	1.085079
C24	C27	1.380721
C24	H43	1.081746
C25	H44	1.082233
C25	C28	1.384113
C26	C29	1.498841
C26	C28	1.391194
C26	C27	1.394141
C27	H45	1.083307
C28	H46	1.083118
C29	H48	1.089574
C29	H49	1.092134
C29	H47	1.089598

Total SCF energy

	Value	Units
Total Energy	-2106.06888427	Eh
Nuclear Repulsion	3129.58906340	Eh
Electronic Energy	-5235.65794767	Eh
One Electron Energy	-9110.56540589	Eh
Two Electron Energy	3874.90745822	Eh
Potential Energy	-4205.85046314	Eh
Kinetic Energy	2099.78157886	Eh
Virial Ratio	2.00299427
Dispersion correction	-0.029061736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.47472	-4.15496	-0.68025
y	-21.36151	20.25549	-1.10602
z	6.13346	-6.10830	0.02517
μ [Debye]			3.30106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06888427	Eh
Final Single Point Energy	-2106.09794601
Nuclear Repulsion	3129.5890634	Eh
Dispersion correction	-0.029061736	Eh

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