benzofenap_CONF281_gas

Title:	benzofenap_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377429
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_CONF281_gas
Cl	0.639163	2.636747	-2.284386
Cl	-4.431585	0.975751	-1.413237
O	1.392268	-0.315595	-1.143339
O	1.053177	3.191607	1.613440
O	2.005004	-2.464682	0.413628
N	3.565531	0.106967	-0.496512
N	4.315730	0.950087	0.229967
C	2.140629	1.517343	0.400207
C	2.265519	0.394375	-0.420559
C	3.485097	1.795067	0.784208
C	0.993205	2.322682	0.769212
C	-0.344886	2.040494	0.145975
C	3.993328	2.879945	1.663809
C	0.357319	-1.010345	-0.493265
C	4.210084	-0.971940	-1.199708
C	-0.609696	2.109183	-1.214352
C	-1.860935	1.800101	-1.761205
C	-1.388500	1.718235	1.006874
C	0.833097	-2.193817	0.328459
C	-0.214558	-2.976745	1.031214
C	-2.852273	1.419015	-0.857633
C	-2.633735	1.390545	0.512306
C	-2.087861	1.897731	-3.237896
C	-1.574075	-2.697689	0.903448
C	0.175686	-4.033023	1.854082
C	-2.130151	-4.515273	2.393992
C	-2.515186	-3.459876	1.574439
C	-0.768015	-4.784853	2.524813
C	-3.147955	-5.358430	3.100240
H	5.079364	2.829326	1.710248
H	3.703189	3.863216	1.295705
H	3.593389	2.793605	2.672991
H	-0.234162	-0.353907	0.149360
H	-0.310271	-1.357212	-1.285291
H	3.511104	-1.437811	-1.885302
H	5.052358	-0.570205	-1.757798
H	4.566850	-1.720702	-0.496092
H	-1.209597	1.703099	2.073724
H	-3.437488	1.120140	1.182460
H	-3.091062	1.592394	-3.517371
H	-1.941348	2.922034	-3.581658
H	-1.379796	1.274211	-3.783875
H	-1.924841	-1.881935	0.283791
H	1.228194	-4.255780	1.966760
H	-3.566497	-3.226769	1.459470
H	-0.444531	-5.597389	3.164098
H	-2.828709	-5.607056	4.112179
H	-4.112252	-4.856932	3.166893
H	-3.304799	-6.300169	2.570732

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	1.727121
Cl2	C21	1.731879
O3	C14	1.405843
O3	C9	1.337548
O4	C11	1.212991
O5	C19	1.205814
N6	N7	1.342170
N6	C9	1.333568
N6	C15	1.440130
N7	C10	1.308100
C8	C10	1.425546
C8	C9	1.396536
C8	C11	1.449592
C10	C13	1.486256
C11	C12	1.502845
C12	C16	1.387563
C12	C18	1.390729
C13	H31	1.089267
C13	H30	1.088206
C13	H32	1.088969
C14	H34	1.092382
C14	H33	1.092578
C14	C19	1.517301
C15	H36	1.087327
C15	H37	1.087659
C15	H35	1.084273
C16	C17	1.400064
C17	C23	1.497212
C17	C21	1.394425
C18	H38	1.081852
C18	C22	1.379343
C19	C20	1.484730
C20	C25	1.394678
C20	C24	1.393730
C21	C22	1.387553
C22	H39	1.080853
C23	H41	1.090337
C23	H40	1.085242
C23	H42	1.090058
C24	H43	1.082805
C24	C27	1.384503
C25	H44	1.081707
C25	C28	1.380471
C26	C28	1.394705
C26	C27	1.390605
C26	C29	1.498541
C27	H45	1.082964
C28	H46	1.083301
C29	H47	1.089841
C29	H48	1.088950
C29	H49	1.091719

Total SCF energy

	Value	Units
Total Energy	-2106.06529394	Eh
Nuclear Repulsion	3135.67271482	Eh
Electronic Energy	-5241.73800876	Eh
One Electron Energy	-9121.75392233	Eh
Two Electron Energy	3880.01591357	Eh
Potential Energy	-4205.84939741	Eh
Kinetic Energy	2099.78410347	Eh
Virial Ratio	2.00299135
Dispersion correction	-0.029240870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14030	-5.84569	-1.70539
y	-22.78250	20.85117	-1.93134
z	13.63750	-13.91406	-0.27656
μ [Debye]			6.58660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06529394	Eh
Final Single Point Energy	-2106.09453481
Nuclear Repulsion	3135.67271482	Eh
Dispersion correction	-0.029240870	Eh

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