benzofenap_CONF279_gas

Title:	benzofenap_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377430
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_CONF279_gas
Cl	0.706852	2.684167	-2.186954
Cl	-4.450353	1.224292	-1.520285
O	1.272692	-0.430158	-1.220458
O	1.083055	2.877171	1.780688
O	1.928658	-2.626439	0.249078
N	3.476902	0.010570	-0.746538
N	4.277632	0.824877	-0.039247
C	2.117627	1.328980	0.365114
C	2.186709	0.266861	-0.536708
C	3.486245	1.607021	0.649346
C	0.994639	2.112145	0.843737
C	-0.346215	1.951911	0.183053
C	4.048299	2.640824	1.557567
C	0.263741	-1.107353	-0.513401
C	4.041831	-0.966846	-1.643346
C	-0.580363	2.133140	-1.173803
C	-1.834289	1.931301	-1.762707
C	-1.424436	1.626844	0.999945
C	0.766480	-2.307054	0.270321
C	-0.240507	-3.045132	1.073587
C	-2.862652	1.540146	-0.906263
C	-2.674602	1.403175	0.461721
C	-2.024997	2.145490	-3.232279
C	-1.599318	-2.729342	1.050875
C	0.186538	-4.095820	1.882608
C	-2.077444	-4.497040	2.626552
C	-2.501071	-3.449581	1.812630
C	-0.719545	-4.806468	2.647044
C	-3.058435	-5.250842	3.472300
H	3.742877	2.471101	2.588789
H	5.135102	2.619344	1.504385
H	3.704539	3.639347	1.288890
H	-0.271075	-0.443100	0.168829
H	-0.461383	-1.432885	-1.263047
H	3.641035	-1.954671	-1.434332
H	3.840848	-0.706434	-2.682329
H	5.114732	-0.966623	-1.480055
H	-1.268591	1.526375	2.065963
H	-3.505918	1.130994	1.096688
H	-1.808670	3.179291	-3.502794
H	-1.345774	1.516657	-3.808291
H	-3.039066	1.923395	-3.548578
H	-1.976840	-1.919948	0.438366
H	1.237242	-4.351503	1.909346
H	-3.552695	-3.192623	1.774091
H	-0.367360	-5.618655	3.270943
H	-3.973056	-5.472588	2.922366
H	-2.644700	-6.193603	3.826750
H	-3.342954	-4.667660	4.350230

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	1.728302
Cl2	C21	1.731352
O3	C14	1.405882
O3	C9	1.337452
O4	C11	1.212831
O5	C19	1.205453
N6	C9	1.332033
N6	N7	1.343326
N6	C15	1.441788
N7	C10	1.308512
C8	C11	1.450355
C8	C9	1.395046
C8	C10	1.425205
C10	C13	1.486445
C11	C12	1.503352
C12	C18	1.391237
C12	C16	1.388786
C13	H30	1.088810
C13	H31	1.088315
C13	H32	1.089682
C14	H33	1.092107
C14	C19	1.518634
C14	H34	1.092586
C15	H36	1.089814
C15	H37	1.085256
C15	H35	1.086334
C16	C17	1.399956
C17	C23	1.497294
C17	C21	1.394284
C18	H38	1.082024
C18	C22	1.379358
C19	C20	1.484594
C20	C25	1.393136
C20	C24	1.395208
C21	C22	1.387625
C22	H39	1.080903
C23	H42	1.085222
C23	H40	1.090284
C23	H41	1.090213
C24	H43	1.082963
C24	C27	1.382814
C25	H44	1.081697
C25	C28	1.382161
C26	C28	1.392859
C26	C27	1.392515
C26	C29	1.498616
C27	H45	1.083248
C28	H46	1.083020
C29	H48	1.088857
C29	H49	1.091702
C29	H47	1.090014

Total SCF energy

	Value	Units
Total Energy	-2106.06494227	Eh
Nuclear Repulsion	3131.91744013	Eh
Electronic Energy	-5237.98238240	Eh
One Electron Energy	-9114.24243041	Eh
Two Electron Energy	3876.26004802	Eh
Potential Energy	-4205.84383541	Eh
Kinetic Energy	2099.77889314	Eh
Virial Ratio	2.00299367
Dispersion correction	-0.028991660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17055	-5.92368	-1.75313
y	-22.59175	20.86365	-1.72810
z	13.81903	-14.06308	-0.24405
μ [Debye]			6.28773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06494227	Eh
Final Single Point Energy	-2106.09393393
Nuclear Repulsion	3131.91744013	Eh
Dispersion correction	-0.028991660	Eh

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