benzofenap_CONF13_gas

Title:	benzofenap_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377454
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_CONF13_gas
Cl	-0.822992	0.142634	-1.087893
Cl	-3.728963	4.619917	-0.223420
O	3.188593	-1.162935	1.109816
O	0.777589	0.495560	2.375385
O	1.958213	-2.292239	-0.976915
N	3.854024	0.273749	-0.529963
N	3.512779	1.400974	-1.178502
C	1.956689	0.905931	0.378963
C	2.965414	-0.060056	0.402006
C	2.372694	1.785868	-0.666725
C	0.835730	1.030990	1.284311
C	-0.306784	1.910272	0.868761
C	1.727877	3.023506	-1.186735
C	2.096766	-2.013351	1.373323
C	5.001973	-0.492388	-0.941533
C	-1.130455	1.597752	-0.202249
C	-2.210020	2.395150	-0.592237
C	-0.597482	3.040988	1.618680
C	1.438864	-2.503161	0.091592
C	0.166453	-3.254061	0.211561
C	-2.432357	3.541437	0.169286
C	-1.647075	3.864493	1.266040
C	-3.054238	2.009698	-1.766947
C	-0.416717	-3.767174	-0.946789
C	-0.477887	-3.459875	1.429162
C	-2.249436	-4.683402	0.333225
C	-1.604750	-4.467700	-0.883877
C	-1.667358	-4.165693	1.485523
C	-3.521241	-5.473445	0.399921
H	0.810572	2.800807	-1.732359
H	1.470123	3.723690	-0.392917
H	2.412380	3.519100	-1.872496
H	2.508909	-2.873910	1.906991
H	1.380903	-1.527398	2.037058
H	5.699713	-0.631714	-0.117834
H	4.693284	-1.465926	-1.319028
H	5.493020	0.063579	-1.733557
H	0.013924	3.282881	2.477816
H	-1.863523	4.753997	1.840361
H	-3.856493	2.719366	-1.940961
H	-2.452277	1.953749	-2.674580
H	-3.500337	1.026182	-1.618710
H	0.068447	-3.605586	-1.899967
H	-0.071693	-3.063097	2.350185
H	-2.044701	-4.853116	-1.795786
H	-2.154999	-4.308277	2.441919
H	-3.308321	-6.539009	0.507959
H	-4.136179	-5.177988	1.249001
H	-4.117186	-5.352656	-0.504018

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	1.730973
Cl2	C21	1.731625
O3	C9	1.329340
O3	C14	1.408804
O4	C11	1.216761
O5	C19	1.206615
N6	N7	1.344503
N6	C15	1.440188
N6	C9	1.330271
N7	C10	1.307613
C8	C11	1.446321
C8	C10	1.428570
C8	C9	1.396849
C10	C13	1.489277
C11	C12	1.500386
C12	C16	1.386782
C12	C18	1.387589
C13	H30	1.090298
C13	H32	1.088313
C13	H31	1.089423
C14	H33	1.093264
C14	H34	1.090484
C14	C19	1.521704
C15	H37	1.085140
C15	H36	1.088838
C15	H35	1.088454
C16	C17	1.397639
C17	C23	1.497071
C17	C21	1.394032
C18	C22	1.379913
C18	H38	1.081871
C19	C20	1.482320
C20	C24	1.394685
C20	C25	1.392870
C21	C22	1.387048
C22	H39	1.080700
C23	H42	1.090084
C23	H41	1.090543
C23	H40	1.085137
C24	C27	1.380622
C24	H43	1.081685
C25	H44	1.081993
C25	C28	1.384268
C26	C29	1.498701
C26	C27	1.394089
C26	C28	1.390909
C27	H45	1.083365
C28	H46	1.082967
C29	H48	1.089211
C29	H47	1.091986
C29	H49	1.089425

Total SCF energy

	Value	Units
Total Energy	-2106.06870259	Eh
Nuclear Repulsion	3142.82149536	Eh
Electronic Energy	-5248.89019796	Eh
One Electron Energy	-9136.98837032	Eh
Two Electron Energy	3888.09817236	Eh
Potential Energy	-4205.85693725	Eh
Kinetic Energy	2099.78823466	Eh
Virial Ratio	2.00299100
Dispersion correction	-0.029403701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.44578	-4.13326	-0.68747
y	-21.70739	20.58933	-1.11806
z	-1.44580	1.64886	0.20306
μ [Debye]			3.37582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06870259	Eh
Final Single Point Energy	-2106.09810629
Nuclear Repulsion	3142.82149536	Eh
Dispersion correction	-0.029403701	Eh

Report data

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