benzofenap_CONF11_water

Title:	benzofenap_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377309
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_CONF11_water
Cl	-0.645302	0.434116	1.280081
Cl	-3.788513	4.400578	-0.616955
O	3.227063	-1.417033	-0.695677
O	0.686663	-0.190099	-2.292190
O	1.831929	-1.949347	1.522505
N	3.913085	0.448295	0.401325
N	3.582066	1.724644	0.679835
C	1.960866	0.765157	-0.559516
C	2.988728	-0.159474	-0.338846
C	2.409805	1.929200	0.133383
C	0.782215	0.617976	-1.379580
C	-0.364323	1.551245	-1.143931
C	1.767996	3.265933	0.255990
C	2.168006	-2.351296	-0.785614
C	5.128338	-0.137020	0.916976
C	-1.092526	1.562424	0.041407
C	-2.170284	2.422768	0.254884
C	-0.739911	2.403425	-2.172111
C	1.401586	-2.472757	0.515608
C	0.135514	-3.232528	0.500124
C	-2.479024	3.283748	-0.800523
C	-1.791233	3.283417	-2.001265
C	-2.970275	2.451403	1.518164
C	-0.644738	-3.276938	1.657567
C	-0.316176	-3.903803	-0.637690
C	-2.302498	-4.631262	0.533284
C	-1.844198	-3.963337	1.669743
C	-1.514967	-4.594787	-0.615880
C	-3.618983	-5.342359	0.536065
H	2.477808	3.973639	0.681480
H	1.440656	3.654839	-0.707312
H	0.896831	3.239899	0.911286
H	1.510727	-2.116546	-1.620710
H	2.640777	-3.312412	-1.001662
H	4.913255	-1.069700	1.434579
H	5.847807	-0.324935	0.122107
H	5.561606	0.562631	1.624170
H	-0.192464	2.397619	-3.105223
H	-2.072903	3.960102	-2.795596
H	-4.017821	2.222723	1.319382
H	-2.611536	1.737875	2.252987
H	-2.935477	3.440672	1.975411
H	-0.315488	-2.769559	2.554666
H	0.257250	-3.902320	-1.555252
H	-2.437220	-3.983125	2.575724
H	-1.846032	-5.111508	-1.508166
H	-3.603716	-6.216142	-0.114473
H	-3.900277	-5.663550	1.537941
H	-4.410387	-4.683776	0.171597

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	1.734186
Cl2	C21	1.730829
O3	C9	1.328754
O3	C14	1.415111
O4	C11	1.222691
O5	C19	1.213670
N6	C15	1.444067
N6	N7	1.347668
N6	C9	1.331042
N7	C10	1.309446
C8	C10	1.427113
C8	C11	1.443394
C8	C9	1.400049
C10	C13	1.487887
C11	C12	1.497021
C12	C16	1.391198
C12	C18	1.387239
C13	H30	1.088909
C13	H32	1.090422
C13	H31	1.089197
C14	H34	1.092672
C14	H33	1.088351
C14	C19	1.515035
C15	H37	1.085060
C15	H36	1.088469
C15	H35	1.088148
C16	C17	1.395466
C17	C23	1.495554
C17	C21	1.396600
C18	C22	1.381612
C18	H38	1.081864
C19	C20	1.476628
C20	C25	1.396157
C20	C24	1.396581
C21	C22	1.383777
C22	H39	1.080834
C23	H42	1.090385
C23	H40	1.090487
C23	H41	1.085256
C24	H43	1.081955
C24	C27	1.382026
C25	C28	1.383848
C25	H44	1.082007
C26	C29	1.496262
C26	C28	1.393597
C26	C27	1.395601
C27	H45	1.082990
C28	H46	1.082949
C29	H48	1.089057
C29	H49	1.092194
C29	H47	1.089463

Solvation input


CPCM Dielectric	-0.03935030Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08531110	Eh
Nuclear Repulsion	3145.87432522	Eh
Electronic Energy	-5251.95963632	Eh
One Electron Energy	-9144.54938972	Eh
Two Electron Energy	3892.58975340	Eh
Potential Energy	-4205.80367547	Eh
Kinetic Energy	2099.71836437	Eh
Virial Ratio	2.00303229
Dispersion correction	-0.029379413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46893	-4.49805	-1.02912
y	-19.79480	18.46496	-1.32984
z	3.65963	-4.05857	-0.39894
μ [Debye]			4.39277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0853111	Eh
Final Single Point Energy	-2106.11469052
CPCM Dielectric	-0.0393503	Eh
Nuclear Repulsion	3145.87432522	Eh
Dispersion correction	-0.029379413	Eh

Report data

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