benzofenap_CONF310_gas

Title:	benzofenap_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377413
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_CONF310_gas
Cl	0.276362	1.277565	-2.898948
Cl	-4.381709	0.586715	-0.222842
O	1.312889	-0.360736	0.294707
O	1.345971	3.907048	-0.617687
O	1.626930	-3.625427	-0.171226
N	3.607112	0.102168	0.265538
N	4.458915	1.120378	0.053032
C	2.339477	1.825711	-0.225831
C	2.333059	0.476058	0.097129
C	3.721326	2.164595	-0.233511
C	1.218724	2.715371	-0.450099
C	-0.169718	2.133044	-0.407119
C	4.345369	3.482840	-0.516956
C	1.098252	-1.380693	-0.685114
C	4.113035	-1.194396	0.644289
C	-0.724386	1.472687	-1.493886
C	-2.029220	0.975158	-1.493253
C	-0.946932	2.330716	0.722185
C	0.874448	-2.702673	0.036317
C	-0.276621	-2.816197	0.959436
C	-2.761841	1.188647	-0.324277
C	-2.243696	1.855450	0.771723
C	-2.639232	0.246664	-2.650277
C	-1.235495	-1.813607	1.091876
C	-0.427968	-3.989808	1.699437
C	-2.470440	-3.151252	2.679978
C	-2.319875	-1.986491	1.934764
C	-1.504910	-4.149304	2.547539
C	-3.624514	-3.323520	3.620188
H	4.035633	4.231344	0.211486
H	5.429168	3.391120	-0.486523
H	4.050742	3.858956	-1.495772
H	0.227156	-1.116407	-1.292122
H	1.953343	-1.485279	-1.355499
H	3.472591	-1.647732	1.397353
H	4.183820	-1.868949	-0.208663
H	5.104214	-1.048740	1.062025
H	-0.534022	2.857589	1.571984
H	-2.851267	2.003318	1.653393
H	-1.970896	0.199102	-3.503800
H	-2.900729	-0.774361	-2.368199
H	-3.559375	0.733628	-2.972672
H	-1.156556	-0.884641	0.544098
H	0.305272	-4.778919	1.599932
H	-3.063602	-1.202307	2.005927
H	-1.605604	-5.066909	3.114510
H	-3.347458	-3.017840	4.631245
H	-4.481116	-2.720824	3.321658
H	-3.947129	-4.362752	3.674521

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	1.736021
Cl2	C21	1.731064
O3	C9	1.334169
O3	C14	1.430535
O4	C11	1.210112
O5	C19	1.208627
N6	C9	1.338419
N6	C15	1.442390
N6	N7	1.344425
N7	C10	1.310165
C8	C9	1.387771
C8	C11	1.448405
C8	C10	1.422817
C10	C13	1.485779
C11	C12	1.506228
C12	C16	1.387368
C12	C18	1.385086
C13	H32	1.089197
C13	H31	1.088099
C13	H30	1.089414
C14	H33	1.094127
C14	C19	1.522558
C14	H34	1.091575
C15	H35	1.087560
C15	H37	1.085428
C15	H36	1.089752
C16	C17	1.396470
C17	C21	1.396000
C17	C23	1.497172
C18	C22	1.382002
C18	H38	1.081780
C19	C20	1.479864
C20	C24	1.393616
C20	C25	1.395661
C21	C22	1.383588
C22	H39	1.080902
C23	H41	1.091073
C23	H42	1.089833
C23	H40	1.085098
C24	H43	1.081328
C24	C27	1.384279
C25	C28	1.380043
C25	H44	1.081776
C26	C29	1.498519
C26	C27	1.390928
C26	C28	1.394954
C27	H45	1.083115
C28	H46	1.083326
C29	H47	1.091987
C29	H48	1.089096
C29	H49	1.089512

Total SCF energy

	Value	Units
Total Energy	-2106.06195981	Eh
Nuclear Repulsion	3180.71076750	Eh
Electronic Energy	-5286.77272732	Eh
One Electron Energy	-9211.31344687	Eh
Two Electron Energy	3924.54071956	Eh
Potential Energy	-4205.83910104	Eh
Kinetic Energy	2099.77714123	Eh
Virial Ratio	2.00299309
Dispersion correction	-0.031886539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17742	-6.32118	-1.14376
y	-14.46433	13.26352	-1.20081
z	14.71292	-13.85864	0.85427
μ [Debye]			4.74161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06195981	Eh
Final Single Point Energy	-2106.09384635
Nuclear Repulsion	3180.7107675	Eh
Dispersion correction	-0.031886539	Eh

Report data

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