benzofenap_CONF304_gas

Title:	benzofenap_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377415
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_CONF304_gas
Cl	-0.995005	1.162098	-1.743434
Cl	-3.127301	5.994135	-0.577948
O	2.213386	-1.164017	1.249954
O	-0.162096	0.627859	1.950099
O	2.485578	-3.635307	0.367496
N	3.444394	0.154827	-0.163479
N	3.439726	1.353602	-0.771249
C	1.513276	1.064272	0.363292
C	2.330753	-0.054551	0.538882
C	2.288320	1.907446	-0.487575
C	0.247493	1.299179	1.023369
C	-0.585053	2.464180	0.571033
C	1.984935	3.262255	-1.026695
C	1.032323	-1.924555	1.162804
C	4.594083	-0.707232	-0.277695
C	-1.209308	2.503009	-0.665892
C	-2.015180	3.565056	-1.084834
C	-0.800020	3.514960	1.451547
C	1.377512	-3.344909	0.742860
C	0.283123	-4.346215	0.807614
C	-2.167799	4.611138	-0.175683
C	-1.576557	4.592982	1.078891
C	-2.660370	3.543596	-2.436103
C	0.571147	-5.675414	0.495919
C	-1.019897	-4.013223	1.168366
C	-1.721123	-6.311376	0.918512
C	-0.414678	-6.638950	0.554980
C	-2.006173	-4.984885	1.219711
C	-2.783308	-7.367309	0.970169
H	1.197144	3.230199	-1.779495
H	1.663109	3.953624	-0.248610
H	2.879585	3.666460	-1.496394
H	0.532188	-1.915803	2.132658
H	0.328792	-1.509026	0.433505
H	4.959449	-0.660939	-1.299928
H	5.387007	-0.384411	0.396210
H	4.311739	-1.728233	-0.038863
H	-0.345698	3.490456	2.433046
H	-1.732109	5.418397	1.758831
H	-1.909520	3.482083	-3.224392
H	-3.307198	2.672653	-2.542864
H	-3.260316	4.430046	-2.614825
H	1.579621	-5.946185	0.213654
H	-1.290600	-2.994180	1.414361
H	-0.169007	-7.667180	0.317718
H	-3.012804	-4.704571	1.503728
H	-2.459782	-8.225950	1.559319
H	-3.706088	-6.991101	1.408736
H	-3.019108	-7.734095	-0.030296

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	1.733512
Cl2	C21	1.730648
O3	C14	1.407453
O3	C9	1.322994
O4	C11	1.215427
O5	C19	1.205421
N6	C9	1.333172
N6	N7	1.344049
N6	C15	1.441519
N7	C10	1.308797
C8	C9	1.396734
C8	C11	1.446751
C8	C10	1.426748
C10	C13	1.489362
C11	C12	1.501655
C12	C16	1.386068
C12	C18	1.387679
C13	H31	1.089486
C13	H30	1.090115
C13	H32	1.088300
C14	C19	1.520827
C14	H33	1.091251
C14	H34	1.095216
C15	H36	1.089537
C15	H37	1.085911
C15	H35	1.086552
C16	C17	1.397457
C17	C23	1.497551
C17	C21	1.394323
C18	C22	1.379860
C18	H38	1.081827
C19	C20	1.484754
C20	C24	1.395307
C20	C25	1.392439
C21	C22	1.387030
C22	H39	1.080659
C23	H40	1.090394
C23	H42	1.085205
C23	H41	1.090104
C24	H43	1.081670
C24	C27	1.379761
C25	H44	1.082701
C25	C28	1.385462
C26	C29	1.498633
C26	C27	1.395084
C26	C28	1.389803
C27	H45	1.083469
C28	H46	1.082842
C29	H49	1.091359
C29	H47	1.090427
C29	H48	1.088759

Total SCF energy

	Value	Units
Total Energy	-2106.06889936	Eh
Nuclear Repulsion	2981.46574022	Eh
Electronic Energy	-5087.53463958	Eh
One Electron Energy	-8813.74593261	Eh
Two Electron Energy	3726.21129303	Eh
Potential Energy	-4205.84594920	Eh
Kinetic Energy	2099.77704984	Eh
Virial Ratio	2.00299644
Dispersion correction	-0.026342346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77537	-5.66968	-0.89431
y	-29.69929	28.90920	-0.79009
z	1.75708	-1.86192	-0.10484
μ [Debye]			3.04489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06889936	Eh
Final Single Point Energy	-2106.09524171
Nuclear Repulsion	2981.46574022	Eh
Dispersion correction	-0.026342346	Eh

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