benzofenap_CONF292_gas

Title:	benzofenap_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377422
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_CONF292_gas
Cl	-1.002814	1.046533	-1.660023
Cl	-3.146500	5.927026	-0.747460
O	2.285143	-1.097138	1.230858
O	-0.002456	0.773100	2.020943
O	2.460723	-3.579703	0.343092
N	3.471104	0.167380	-0.274534
N	3.446576	1.345660	-0.921304
C	1.577883	1.114783	0.317636
C	2.391457	-0.006543	0.488119
C	2.314789	1.919857	-0.600295
C	0.348504	1.385711	1.031959
C	-0.519678	2.508694	0.542684
C	1.990019	3.256033	-1.172617
C	1.084932	-1.831729	1.194519
C	4.601523	-0.714407	-0.423728
C	-1.191230	2.456397	-0.668949
C	-2.026914	3.478184	-1.127344
C	-0.715932	3.614382	1.357903
C	1.370846	-3.255300	0.742891
C	0.238838	-4.214404	0.807811
C	-2.157151	4.583292	-0.287165
C	-1.519421	4.656553	0.942493
C	-2.725681	3.356476	-2.446192
C	-1.045551	-3.836039	1.197663
C	0.467203	-5.546021	0.466961
C	-1.842491	-6.098514	0.911384
C	-2.068157	-4.766241	1.246110
C	-0.557896	-6.471103	0.522558
C	-2.960625	-7.095650	0.947445
H	2.865155	3.645884	-1.688482
H	1.175020	3.197701	-1.894233
H	1.694780	3.972546	-0.407351
H	0.633626	-1.823803	2.188270
H	0.355923	-1.391262	0.506302
H	5.434760	-0.382049	0.194492
H	4.319381	-1.723155	-0.137109
H	4.909881	-0.706309	-1.465668
H	-0.224850	3.660939	2.320734
H	-1.659954	5.524864	1.570346
H	-3.340600	4.224162	-2.662247
H	-2.006978	3.243790	-3.258384
H	-3.368739	2.476280	-2.464374
H	-1.269831	-2.812235	1.469236
H	1.459220	-5.852380	0.163333
H	-3.058013	-4.451318	1.553275
H	-0.358074	-7.503331	0.262067
H	-3.608468	-6.939976	1.809805
H	-3.584356	-7.011297	0.055370
H	-2.587745	-8.117988	0.988762

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	1.733622
Cl2	C21	1.730984
O3	C14	1.407640
O3	C9	1.323768
O4	C11	1.215136
O5	C19	1.205367
N6	C9	1.333239
N6	N7	1.344343
N6	C15	1.441407
N7	C10	1.309080
C8	C9	1.395829
C8	C11	1.447423
C8	C10	1.426104
C10	C13	1.489428
C11	C12	1.501406
C12	C16	1.386280
C12	C18	1.387676
C13	H32	1.089123
C13	H31	1.090117
C13	H30	1.088101
C14	H34	1.095038
C14	C19	1.520615
C14	H33	1.091458
C15	H35	1.089469
C15	H36	1.085968
C15	H37	1.086641
C16	C17	1.397334
C17	C23	1.497481
C17	C21	1.394319
C18	H38	1.081838
C18	C22	1.379957
C19	C20	1.485105
C20	C25	1.393389
C20	C24	1.394561
C21	C22	1.387129
C22	H39	1.080700
C23	H41	1.090361
C23	H40	1.085212
C23	H42	1.090229
C24	C27	1.383237
C24	H43	1.082695
C25	H44	1.081732
C25	C28	1.381917
C26	C29	1.498601
C26	C28	1.392908
C26	C27	1.392091
C27	H45	1.083209
C28	H46	1.083180
C29	H49	1.089000
C29	H48	1.091766
C29	H47	1.089770

Total SCF energy

	Value	Units
Total Energy	-2106.06863133	Eh
Nuclear Repulsion	2992.74494311	Eh
Electronic Energy	-5098.81357444	Eh
One Electron Energy	-8836.26370259	Eh
Two Electron Energy	3737.45012815	Eh
Potential Energy	-4205.84476941	Eh
Kinetic Energy	2099.77613809	Eh
Virial Ratio	2.00299674
Dispersion correction	-0.026521115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.04101	-5.01991	-0.97890
y	-28.84559	28.11133	-0.73425
z	1.44701	-1.58405	-0.13703
μ [Debye]			3.12977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06863133	Eh
Final Single Point Energy	-2106.09515244
Nuclear Repulsion	2992.74494311	Eh
Dispersion correction	-0.026521115	Eh

Report data

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