benzofenap_CONF287_gas

Title:	benzofenap_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377426
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_CONF287_gas
Cl	-1.014699	1.099345	-1.725303
Cl	-3.053422	6.029122	-0.837828
O	2.179386	-1.102701	1.274036
O	-0.165626	0.736157	1.942471
O	2.455329	-3.584871	0.428983
N	3.424699	0.167251	-0.175339
N	3.426784	1.346331	-0.819532
C	1.505076	1.109780	0.334205
C	2.311947	-0.011184	0.537451
C	2.281624	1.919116	-0.547208
C	0.243188	1.373684	0.992374
C	-0.580788	2.528936	0.498693
C	1.983425	3.253625	-1.137105
C	0.996656	-1.859559	1.179727
C	4.567519	-0.706489	-0.268184
C	-1.211089	2.513913	-0.739101
C	-1.992243	3.573860	-1.201600
C	-0.767748	3.622254	1.330057
C	1.344046	-3.288809	0.790417
C	0.252042	-4.291465	0.865561
C	-2.115071	4.664773	-0.339670
C	-1.524566	4.699906	0.911456
C	-2.675377	3.580360	-2.533755
C	-1.056122	-3.955505	1.208828
C	0.545605	-5.624087	0.579210
C	-1.746572	-6.261178	1.000109
C	-2.039045	-4.928184	1.270717
C	-0.438722	-6.590258	0.648383
C	-2.801459	-7.319596	1.113500
H	2.878714	3.634796	-1.624411
H	1.194284	3.194465	-1.887046
H	1.665609	3.977173	-0.387262
H	0.478148	-1.830244	2.139511
H	0.308467	-1.454249	0.429697
H	4.931527	-0.689386	-1.291802
H	5.363795	-0.371730	0.395896
H	4.277875	-1.718662	-0.002368
H	-0.307168	3.634251	2.308926
H	-1.661065	5.560326	1.551027
H	-2.345030	4.429427	-3.132511
H	-2.480291	2.675433	-3.099543
H	-3.755043	3.675391	-2.413938
H	-1.331998	-2.931880	1.428581
H	1.555586	-5.896803	0.304268
H	-3.050140	-4.644912	1.536027
H	-0.189246	-7.620697	0.425827
H	-2.623999	-8.140729	0.419603
H	-2.816557	-7.743406	2.119872
H	-3.795710	-6.921042	0.914720

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	1.735559
Cl2	C21	1.729194
O3	C14	1.407330
O3	C9	1.323457
O4	C11	1.215012
O5	C19	1.205503
N6	C9	1.333464
N6	N7	1.343584
N6	C15	1.441554
N7	C10	1.309059
C8	C9	1.396034
C8	C11	1.447478
C8	C10	1.426513
C10	C13	1.489233
C11	C12	1.502420
C12	C18	1.386169
C12	C16	1.389114
C13	H32	1.089400
C13	H31	1.090255
C13	H30	1.088256
C14	C19	1.521512
C14	H33	1.091281
C14	H34	1.095639
C15	H36	1.089551
C15	H37	1.085839
C15	H35	1.086549
C16	C17	1.395562
C17	C23	1.497114
C17	C21	1.395744
C18	C22	1.381787
C18	H38	1.081879
C19	C20	1.484398
C20	C25	1.394295
C20	C24	1.393555
C21	C22	1.383924
C22	H39	1.080743
C23	H41	1.084927
C23	H42	1.090443
C23	H40	1.090208
C24	C27	1.384223
C24	H43	1.082685
C25	H44	1.081679
C25	C28	1.381004
C26	C29	1.498630
C26	C28	1.393728
C26	C27	1.391274
C27	H45	1.083026
C28	H46	1.083316
C29	H48	1.092075
C29	H49	1.089447
C29	H47	1.089607

Total SCF energy

	Value	Units
Total Energy	-2106.06853223	Eh
Nuclear Repulsion	2983.98082942	Eh
Electronic Energy	-5090.04936165	Eh
One Electron Energy	-8818.79764919	Eh
Two Electron Energy	3728.74828754	Eh
Potential Energy	-4205.84461404	Eh
Kinetic Energy	2099.77608181	Eh
Virial Ratio	2.00299672
Dispersion correction	-0.026426079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47274	-5.40275	-0.93002
y	-29.38339	28.63521	-0.74818
z	2.43130	-2.51634	-0.08505
μ [Debye]			3.04161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06853223	Eh
Final Single Point Energy	-2106.09495831
Nuclear Repulsion	2983.98082942	Eh
Dispersion correction	-0.026426079	Eh

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