benzofenap_CONF21_gas

Title:	benzofenap_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377440
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_CONF21_gas
Cl	-0.840362	0.306232	-1.150339
Cl	-3.619284	4.797229	0.005669
O	3.126893	-1.256379	0.967376
O	0.739125	0.350276	2.337919
O	1.794317	-2.215507	-1.151126
N	3.800233	0.256468	-0.595307
N	3.489653	1.436789	-1.158664
C	1.936325	0.884052	0.381922
C	2.913826	-0.111893	0.325801
C	2.368882	1.821154	-0.605475
C	0.817360	0.969320	1.293574
C	-0.299207	1.907285	0.939139
C	1.762041	3.115241	-1.026028
C	2.039597	-2.116848	1.207773
C	4.922430	-0.511896	-1.067431
C	-1.120037	1.697403	-0.158873
C	-2.174032	2.550244	-0.497447
C	-0.563570	2.990643	1.764901
C	1.353138	-2.548456	-0.078673
C	0.140550	-3.392145	0.046831
C	-2.365416	3.649686	0.337484
C	-1.581989	3.870818	1.460544
C	-3.025878	2.266403	-1.695300
C	-0.360507	-3.808637	1.278883
C	-0.525086	-3.786201	-1.112383
C	-2.160683	-4.995787	0.191492
C	-1.492985	-4.599898	1.346872
C	-1.658596	-4.572660	-1.037236
C	-3.373605	-5.872423	0.271174
H	2.462995	3.642960	-1.670020
H	0.840006	2.965163	-1.588109
H	1.523767	3.757434	-0.178930
H	2.463236	-2.997722	1.697249
H	1.328120	-1.664497	1.901285
H	5.655382	-0.671171	-0.278074
H	4.588255	-1.476154	-1.446796
H	5.383297	0.051805	-1.871967
H	0.046015	3.151921	2.644061
H	-1.775878	4.725595	2.092736
H	-3.815347	3.000987	-1.816543
H	-2.427062	2.262910	-2.606667
H	-3.490452	1.283504	-1.614779
H	0.117931	-3.514685	2.204054
H	-0.149463	-3.466081	-2.074926
H	-1.867977	-4.908202	2.315127
H	-2.166466	-4.862970	-1.948858
H	-3.982817	-5.799831	-0.628589
H	-3.087574	-6.919641	0.388335
H	-4.001672	-5.612003	1.122757

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	1.731063
Cl2	C21	1.731803
O3	C9	1.329234
O3	C14	1.407270
O4	C11	1.216549
O5	C19	1.206503
N6	N7	1.344243
N6	C9	1.330356
N6	C15	1.439656
N7	C10	1.307625
C8	C11	1.445843
C8	C10	1.428362
C8	C9	1.396626
C10	C13	1.489893
C11	C12	1.500708
C12	C18	1.387601
C12	C16	1.386882
C13	H31	1.090233
C13	H30	1.088370
C13	H32	1.089386
C14	H33	1.093159
C14	H34	1.091687
C14	C19	1.520676
C15	H37	1.085097
C15	H36	1.088754
C15	H35	1.088886
C16	C17	1.397453
C17	C23	1.497017
C17	C21	1.393740
C18	C22	1.380043
C18	H38	1.081909
C19	C20	1.482542
C20	C25	1.393603
C20	C24	1.393727
C21	C22	1.387055
C22	H39	1.080696
C23	H42	1.090139
C23	H41	1.090496
C23	H40	1.085161
C24	C27	1.383193
C24	H43	1.082244
C25	H44	1.081692
C25	C28	1.381669
C26	C29	1.498673
C26	C28	1.393162
C26	C27	1.391924
C27	H45	1.083138
C28	H46	1.083174
C29	H49	1.089716
C29	H48	1.091882
C29	H47	1.089028

Total SCF energy

	Value	Units
Total Energy	-2106.06862769	Eh
Nuclear Repulsion	3123.93849237	Eh
Electronic Energy	-5230.00712006	Eh
One Electron Energy	-9099.25956264	Eh
Two Electron Energy	3869.25244257	Eh
Potential Energy	-4205.85656050	Eh
Kinetic Energy	2099.78793280	Eh
Virial Ratio	2.00299111
Dispersion correction	-0.028901014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79517	-4.40664	-0.61147
y	-23.26743	22.02907	-1.23835
z	-1.92082	2.11785	0.19703
μ [Debye]			3.54600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06862769	Eh
Final Single Point Energy	-2106.09752871
Nuclear Repulsion	3123.93849237	Eh
Dispersion correction	-0.028901014	Eh

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