benzofenap_CONF96_gas

Title:	benzofenap_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377399
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_CONF96_gas
Cl	0.400241	2.864495	-2.597592
Cl	-3.653740	5.379208	-0.043227
O	2.165873	-1.630977	-1.063936
O	-0.723193	-0.416605	-1.283492
O	2.316920	-2.775459	1.368798
N	3.277681	0.004225	0.076869
N	3.135070	1.225390	0.617025
C	1.171035	0.537474	-0.253894
C	2.142028	-0.457659	-0.439152
C	1.884844	1.564379	0.438227
C	-0.182597	0.536833	-0.755057
C	-1.002544	1.784774	-0.585224
C	1.420111	2.877846	0.966993
C	1.213589	-2.615804	-0.730040
C	4.559800	-0.653516	0.092674
C	-0.842655	2.897657	-1.393661
C	-1.628977	4.046968	-1.277755
C	-2.012074	1.797112	0.365715
C	1.423349	-3.176881	0.663455
C	0.491487	-4.242341	1.110288
C	-2.613925	4.016897	-0.291726
C	-2.811196	2.911488	0.522150
C	-1.394381	5.220676	-2.177227
C	0.740681	-4.886378	2.322367
C	-0.623114	-4.625412	0.368338
C	-1.215019	-6.275337	2.030629
C	-0.098736	-5.886011	2.770721
C	-1.463758	-5.626141	0.826585
C	-2.106246	-7.377836	2.516755
H	0.501697	2.788657	1.545331
H	2.194092	3.290284	1.611451
H	1.235697	3.596848	0.169191
H	0.199861	-2.228865	-0.847344
H	1.346196	-3.415713	-1.461958
H	4.993314	-0.692639	-0.905823
H	5.210126	-0.073530	0.739129
H	4.462142	-1.661899	0.484391
H	-2.167238	0.930462	0.994614
H	-3.592006	2.925835	1.269200
H	-1.517783	4.938106	-3.222896
H	-2.077707	6.037165	-1.967557
H	-0.376944	5.596805	-2.066579
H	1.599744	-4.593513	2.910860
H	-0.863111	-4.141330	-0.569396
H	0.111628	-6.373983	3.714822
H	-2.329266	-5.903117	0.237603
H	-3.072634	-7.367481	2.015090
H	-1.651907	-8.353197	2.331713
H	-2.284459	-7.304228	3.589410

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	1.730705
Cl2	C21	1.731721
O3	C14	1.410041
O3	C9	1.329511
O4	C11	1.216771
O5	C19	1.207111
N6	C15	1.441077
N6	C9	1.330159
N6	N7	1.342889
N7	C10	1.307650
C8	C10	1.429367
C8	C9	1.402654
C8	C11	1.443428
C10	C13	1.490223
C11	C12	1.502835
C12	C18	1.386935
C12	C16	1.384790
C13	H31	1.088337
C13	H30	1.088997
C13	H32	1.089707
C14	C19	1.516784
C14	H33	1.091387
C14	H34	1.092311
C15	H36	1.084994
C15	H35	1.089248
C15	H37	1.086193
C16	C17	1.397373
C17	C21	1.394016
C17	C23	1.497223
C18	C22	1.380182
C18	H38	1.081976
C19	C20	1.484329
C20	C24	1.394997
C20	C25	1.392684
C21	C22	1.386809
C22	H39	1.080719
C23	H42	1.090364
C23	H41	1.085150
C23	H40	1.090182
C24	C27	1.380184
C24	H43	1.081704
C25	C28	1.384966
C25	H44	1.082256
C26	C27	1.394775
C26	C29	1.498702
C26	C28	1.390341
C27	H45	1.083373
C28	H46	1.082922
C29	H48	1.091785
C29	H49	1.089847
C29	H47	1.088890

Total SCF energy

	Value	Units
Total Energy	-2106.06964510	Eh
Nuclear Repulsion	2994.99308039	Eh
Electronic Energy	-5101.06272549	Eh
One Electron Energy	-8841.17251566	Eh
Two Electron Energy	3740.10979016	Eh
Potential Energy	-4205.85260748	Eh
Kinetic Energy	2099.78296238	Eh
Virial Ratio	2.00299397
Dispersion correction	-0.026648898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.21736	-6.66368	-0.44632
y	-31.71336	30.30773	-1.40563
z	13.59129	-13.22397	0.36732
μ [Debye]			3.86313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0696451	Eh
Final Single Point Energy	-2106.096294
Nuclear Repulsion	2994.99308039	Eh
Dispersion correction	-0.026648898	Eh

Report data

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