benzofenap_CONF215_gas

Title:	benzofenap_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377438
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_CONF215_gas
Cl	0.721782	2.692548	-2.388544
Cl	-4.314452	0.785475	-1.917842
O	1.573638	-0.331738	-1.220423
O	0.840089	3.156603	1.528385
O	2.004841	-2.085865	0.831842
N	3.646737	0.240547	-0.440638
N	4.303286	1.120905	0.331742
C	2.090748	1.560788	0.368033
C	2.330897	0.449504	-0.441851
C	3.392330	1.912846	0.835013
C	0.882048	2.299934	0.670638
C	-0.394285	1.969873	-0.049823
C	3.782871	3.020246	1.746479
C	0.492473	-1.050943	-0.682456
C	4.362746	-0.827263	-1.090020
C	-0.572677	2.080479	-1.421733
C	-1.770690	1.740980	-2.061382
C	-1.474160	1.565845	0.727417
C	0.858947	-1.956097	0.479131
C	-0.260657	-2.659058	1.153874
C	-2.798744	1.279135	-1.240337
C	-2.667763	1.202832	0.139002
C	-1.907537	1.889619	-3.544771
C	-1.583242	-2.553432	0.727053
C	0.022489	-3.463353	2.257569
C	-2.313936	-4.036189	2.488345
C	-2.591814	-3.236675	1.384492
C	-0.989403	-4.136673	2.912349
C	-3.408759	-4.751146	3.220236
H	3.451285	3.986995	1.369618
H	3.336824	2.898490	2.732547
H	4.866056	3.037055	1.850782
H	-0.319207	-0.388475	-0.378777
H	0.108786	-1.661809	-1.503706
H	4.049934	-0.927662	-2.126909
H	5.417385	-0.573298	-1.059530
H	4.200737	-1.771409	-0.573767
H	-1.363356	1.512442	1.802153
H	-3.497400	0.864625	0.743651
H	-1.776137	2.931085	-3.839612
H	-1.145174	1.311615	-4.067093
H	-2.879921	1.563139	-3.899107
H	-1.852066	-1.939100	-0.122744
H	1.045107	-3.554468	2.598205
H	-3.611654	-3.145759	1.031479
H	-0.749246	-4.755927	3.768067
H	-4.289213	-4.889430	2.594356
H	-3.085041	-5.732699	3.565321
H	-3.719350	-4.185312	4.100768

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	1.727708
Cl2	C21	1.732075
O3	C14	1.405554
O3	C9	1.337892
O4	C11	1.213001
O5	C19	1.205951
N6	N7	1.342631
N6	C9	1.332329
N6	C15	1.440342
N7	C10	1.307782
C8	C10	1.426931
C8	C9	1.395900
C8	C11	1.448745
C10	C13	1.486482
C11	C12	1.502342
C12	C16	1.387874
C12	C18	1.390493
C13	H30	1.089301
C13	H32	1.088325
C13	H31	1.089088
C14	H33	1.090830
C14	H34	1.093080
C14	C19	1.517528
C15	H37	1.088198
C15	H35	1.087690
C15	H36	1.085215
C16	C17	1.399873
C17	C23	1.497085
C17	C21	1.394385
C18	H38	1.081752
C18	C22	1.379383
C19	C20	1.484232
C20	C25	1.394706
C20	C24	1.393759
C21	C22	1.387643
C22	H39	1.080871
C23	H40	1.090343
C23	H42	1.085207
C23	H41	1.090003
C24	H43	1.082509
C24	C27	1.384292
C25	H44	1.081703
C25	C28	1.380588
C26	C27	1.391018
C26	C28	1.394369
C26	C29	1.498488
C27	H45	1.083032
C28	H46	1.083238
C29	H47	1.089058
C29	H48	1.089644
C29	H49	1.091774

Total SCF energy

	Value	Units
Total Energy	-2106.06435823	Eh
Nuclear Repulsion	3154.68461859	Eh
Electronic Energy	-5260.74897683	Eh
One Electron Energy	-9159.84488457	Eh
Two Electron Energy	3899.09590774	Eh
Potential Energy	-4205.84834512	Eh
Kinetic Energy	2099.78398688	Eh
Virial Ratio	2.00299096
Dispersion correction	-0.029795028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28454	-4.91932	-1.63478
y	-20.84411	18.86761	-1.97650
z	14.75977	-15.20100	-0.44122
μ [Debye]			6.61539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06435823	Eh
Final Single Point Energy	-2106.09415326
Nuclear Repulsion	3154.68461859	Eh
Dispersion correction	-0.029795028	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License