benzofenap_CONF216_gas

Title:	benzofenap_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377437
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_CONF216_gas
Cl	0.691194	2.685902	-2.396227
Cl	-4.290029	0.650869	-1.870847
O	1.599813	-0.341393	-1.229555
O	0.851730	3.163752	1.506532
O	1.999988	-2.069751	0.852103
N	3.664834	0.246675	-0.451734
N	4.320305	1.138112	0.308763
C	2.105124	1.566655	0.349429
C	2.348014	0.449712	-0.452322
C	3.407020	1.930453	0.806946
C	0.893489	2.298463	0.657566
C	-0.385584	1.945329	-0.045886
C	3.794199	3.052385	1.702060
C	0.513053	-1.060346	-0.704004
C	4.380614	-0.820962	-1.101633
C	-0.580461	2.049465	-1.415820
C	-1.775858	1.678153	-2.042416
C	-1.445927	1.516003	0.743872
C	0.860326	-1.946778	0.477674
C	-0.272503	-2.633077	1.147436
C	-2.782596	1.191101	-1.209744
C	-2.635800	1.121402	0.168341
C	-1.930062	1.818433	-3.524749
C	-1.584811	-2.543680	0.687033
C	-0.014081	-3.401240	2.282405
C	-2.355683	-3.965545	2.480645
C	-2.608203	-3.205129	1.344038
C	-1.040681	-4.052370	2.936533
C	-3.466665	-4.653377	3.214065
H	3.339541	2.951697	2.686282
H	4.876695	3.068664	1.814057
H	3.468875	4.012830	1.303428
H	-0.310003	-0.401471	-0.427130
H	0.152251	-1.686034	-1.524375
H	4.177292	-1.773521	-0.616393
H	4.107150	-0.888171	-2.152523
H	5.438596	-0.592806	-1.023609
H	-1.321365	1.464958	1.817128
H	-3.448815	0.759771	0.781648
H	-1.157507	1.259144	-4.052283
H	-2.896730	1.465753	-3.869448
H	-1.828210	2.862064	-3.823297
H	-1.834413	-1.960262	-0.189681
H	1.000636	-3.480302	2.648488
H	-3.619634	-3.127058	0.964926
H	-0.820225	-4.641934	3.817976
H	-3.161945	-5.636571	3.571607
H	-3.771780	-4.072850	4.086822
H	-4.346085	-4.783335	2.585033

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	1.727240
Cl2	C21	1.732415
O3	C14	1.405043
O3	C9	1.337813
O4	C11	1.212935
O5	C19	1.205881
N6	N7	1.342631
N6	C9	1.332381
N6	C15	1.440333
N7	C10	1.307700
C8	C10	1.427096
C8	C9	1.396196
C8	C11	1.448638
C10	C13	1.486562
C11	C12	1.501858
C12	C16	1.387638
C12	C18	1.390096
C13	H32	1.089586
C13	H31	1.088396
C13	H30	1.088827
C14	H33	1.090044
C14	H34	1.093011
C14	C19	1.517473
C15	H35	1.088194
C15	H36	1.087966
C15	H37	1.085112
C16	C17	1.399810
C17	C23	1.496920
C17	C21	1.394304
C18	H38	1.081665
C18	C22	1.379400
C19	C20	1.484213
C20	C25	1.394636
C20	C24	1.393598
C21	C22	1.387633
C22	H39	1.080702
C23	H42	1.090262
C23	H41	1.085195
C23	H40	1.089925
C24	H43	1.082269
C24	C27	1.384378
C25	H44	1.081628
C25	C28	1.380493
C26	C27	1.390638
C26	C28	1.394490
C26	C29	1.498432
C27	H45	1.082965
C28	H46	1.083110
C29	H49	1.089013
C29	H47	1.089661
C29	H48	1.091701

Total SCF energy

	Value	Units
Total Energy	-2106.06410444	Eh
Nuclear Repulsion	3161.74257978	Eh
Electronic Energy	-5267.80668422	Eh
One Electron Energy	-9173.93162568	Eh
Two Electron Energy	3906.12494147	Eh
Potential Energy	-4205.85506207	Eh
Kinetic Energy	2099.79095763	Eh
Virial Ratio	2.00298751
Dispersion correction	-0.030091717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16034	-4.80110	-1.64076
y	-20.30389	18.33388	-1.97002
z	14.54443	-14.99441	-0.44998
μ [Debye]			6.61627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06410444	Eh
Final Single Point Energy	-2106.09419616
Nuclear Repulsion	3161.74257978	Eh
Dispersion correction	-0.030091717	Eh

Report data

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