benzofenap_CONF233_water

Title:	benzofenap_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377281
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_CONF233_water
Cl	0.550542	2.856885	-1.949567
Cl	-4.300520	0.519842	-1.464676
O	1.694358	-0.429614	-1.452392
O	1.036237	2.515781	1.911043
O	1.938419	-1.878858	0.843765
N	3.767387	0.252293	-0.860451
N	4.454464	1.104893	-0.074827
C	2.241646	1.304665	0.319095
C	2.452302	0.329135	-0.664296
C	3.561785	1.730869	0.649429
C	1.032322	1.843758	0.888760
C	-0.288678	1.558293	0.248931
C	3.985477	2.762313	1.631114
C	0.607748	-1.217937	-1.003219
C	4.450352	-0.649602	-1.758847
C	-0.617816	1.945730	-1.047333
C	-1.855424	1.654949	-1.624830
C	-1.241496	0.905982	1.020243
C	0.835717	-1.880481	0.336629
C	-0.333408	-2.506373	0.985366
C	-2.754887	0.951206	-0.818372
C	-2.474942	0.587179	0.486547
C	-2.236273	2.050790	-3.015849
C	-0.258383	-2.845425	2.337343
C	-1.523171	-2.745773	0.296954
C	-2.539687	-3.643940	2.298563
C	-1.349432	-3.395948	2.983106
C	-2.604977	-3.314113	0.945891
C	-3.707699	-4.269319	2.993243
H	5.060858	2.918080	1.563244
H	3.492908	3.717716	1.449739
H	3.751243	2.466325	2.653602
H	-0.316357	-0.643249	-1.002657
H	0.485943	-2.000533	-1.757043
H	4.225489	-0.419367	-2.798417
H	5.517097	-0.534025	-1.598239
H	4.174069	-1.681752	-1.551741
H	-1.006751	0.611609	2.034593
H	-3.204618	0.052484	1.078319
H	-2.529310	1.177764	-3.599232
H	-3.086698	2.733852	-3.005587
H	-1.426098	2.541500	-3.545209
H	0.649462	-2.658107	2.895640
H	-1.623989	-2.498789	-0.752082
H	-1.279256	-3.633722	4.037533
H	-3.518937	-3.495699	0.394135
H	-3.640387	-5.358408	2.951884
H	-3.745405	-3.988581	4.045140
H	-4.650392	-3.985463	2.527447

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	1.734731
Cl2	C21	1.729961
O3	C9	1.330892
O3	C14	1.415603
O4	C11	1.223394
O5	C19	1.213730
N6	C9	1.331852
N6	C15	1.444635
N6	N7	1.347667
N7	C10	1.308919
C8	C9	1.401104
C8	C11	1.441390
C8	C10	1.426022
C10	C13	1.485630
C11	C12	1.495297
C12	C18	1.388630
C12	C16	1.392386
C13	H32	1.089934
C13	H30	1.088721
C13	H31	1.090099
C14	H33	1.088226
C14	C19	1.511994
C14	H34	1.093409
C15	H35	1.088245
C15	H36	1.084941
C15	H37	1.088374
C16	C17	1.396327
C17	C23	1.495550
C17	C21	1.398092
C18	H38	1.081973
C18	C22	1.381252
C19	C20	1.476297
C20	C25	1.395263
C20	C24	1.395861
C21	C22	1.383365
C22	H39	1.080981
C23	H42	1.085081
C23	H41	1.090826
C23	H40	1.090129
C24	H43	1.082112
C24	C27	1.382199
C25	H44	1.082424
C25	C28	1.383631
C26	C28	1.393833
C26	C27	1.395280
C26	C29	1.495972
C27	H45	1.083179
C28	H46	1.082927
C29	H49	1.089133
C29	H47	1.091951
C29	H48	1.089368

Solvation input


CPCM Dielectric	-0.04580839Eh
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	-2106.08169091	Eh
Nuclear Repulsion	3210.02660012	Eh
Electronic Energy	-5316.10829104	Eh
One Electron Energy	-9271.05096903	Eh
Two Electron Energy	3954.94267800	Eh
Potential Energy	-4205.78845743	Eh
Kinetic Energy	2099.70676652	Eh
Virial Ratio	2.00303610
Dispersion correction	-0.031962007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68854	-5.50452	-2.81598
y	-19.07894	16.20990	-2.86904
z	10.44322	-12.01274	-1.56952
μ [Debye]			10.96941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08169091	Eh
Final Single Point Energy	-2106.11365292
CPCM Dielectric	-0.04580839	Eh
Nuclear Repulsion	3210.02660012	Eh
Dispersion correction	-0.031962007	Eh

Report data

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