benzofenap_CONF272_water

Title:	benzofenap_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377275
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_CONF272_water
Cl	0.804133	2.793817	-2.066983
Cl	-4.395942	1.369157	-1.816004
O	1.253948	-0.455171	-1.237295
O	0.946615	2.680960	1.926227
O	1.962970	-2.423022	0.463716
N	3.435094	0.057176	-0.775118
N	4.215480	0.853424	-0.019966
C	2.044711	1.257185	0.430304
C	2.140830	0.250472	-0.534448
C	3.404311	1.565287	0.722282
C	0.898792	1.990159	0.919457
C	-0.399987	1.901914	0.179931
C	3.939218	2.559588	1.686929
C	0.231564	-1.165730	-0.560016
C	4.014376	-0.871663	-1.717818
C	-0.547008	2.178214	-1.174554
C	-1.761367	2.034531	-1.852968
C	-1.527489	1.530138	0.905908
C	0.768224	-2.233606	0.367077
C	-0.212780	-3.011994	1.152115
C	-2.844251	1.605779	-1.084637
C	-2.744443	1.366363	0.277734
C	-1.858258	2.345881	-3.313311
C	-1.588575	-2.790178	1.065785
C	0.253127	-4.004369	2.017642
C	-2.005737	-4.525586	2.698882
C	-2.467504	-3.540131	1.828489
C	-0.630014	-4.747484	2.776209
C	-2.955545	-5.306967	3.550794
H	3.552202	3.560044	1.492909
H	3.673962	2.303611	2.712792
H	5.024908	2.598482	1.619536
H	-0.419289	-0.496015	0.002487
H	-0.379544	-1.625050	-1.338810
H	5.093453	-0.782624	-1.650899
H	3.731448	-1.895061	-1.485722
H	3.707743	-0.637527	-2.735123
H	-1.441091	1.325167	1.964829
H	-3.609842	1.049813	0.843039
H	-1.129505	1.770957	-3.884431
H	-2.840910	2.123324	-3.716784
H	-1.656704	3.401458	-3.499629
H	-1.997009	-2.034523	0.406675
H	1.314527	-4.198487	2.098195
H	-3.531423	-3.355103	1.746646
H	-0.248661	-5.514077	3.439629
H	-2.579832	-6.309281	3.753249
H	-3.097510	-4.814791	4.515471
H	-3.936216	-5.394055	3.084936

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	1.732333
Cl2	C21	1.731656
O3	C14	1.417346
O3	C9	1.333599
O4	C11	1.221916
O5	C19	1.213522
N6	C9	1.330566
N6	N7	1.346576
N6	C15	1.444643
N7	C10	1.309838
C8	C11	1.445563
C8	C9	1.397661
C8	C10	1.424321
C10	C13	1.485027
C11	C12	1.497168
C12	C18	1.391589
C12	C16	1.390175
C13	H31	1.090083
C13	H32	1.088475
C13	H30	1.090109
C14	H34	1.091306
C14	C19	1.512569
C14	H33	1.090201
C15	H36	1.086858
C15	H35	1.084810
C15	H37	1.088004
C16	C17	1.398413
C17	C23	1.496305
C17	C21	1.395277
C18	H38	1.082031
C18	C22	1.379276
C19	C20	1.478019
C20	C25	1.396787
C20	C24	1.396233
C21	C22	1.386844
C22	H39	1.081059
C23	H41	1.085323
C23	H42	1.090679
C23	H40	1.089861
C24	H43	1.082709
C24	C27	1.384436
C25	H44	1.082008
C25	C28	1.381152
C26	C29	1.496144
C26	C28	1.395648
C26	C27	1.393533
C27	H45	1.082985
C28	H46	1.083153
C29	H47	1.089395
C29	H48	1.092242
C29	H49	1.089185

Solvation input


CPCM Dielectric	-0.04394123Eh
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	-2106.08418316	Eh
Nuclear Repulsion	3134.11727067	Eh
Electronic Energy	-5240.20145383	Eh
One Electron Energy	-9119.07123286	Eh
Two Electron Energy	3878.86977903	Eh
Potential Energy	-4205.79273442	Eh
Kinetic Energy	2099.70855125	Eh
Virial Ratio	2.00303644
Dispersion correction	-0.029009273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22380	-7.11351	-2.88971
y	-23.28841	20.81577	-2.47264
z	13.89077	-14.71314	-0.82238
μ [Debye]			9.89040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08418316	Eh
Final Single Point Energy	-2106.11319243
CPCM Dielectric	-0.04394123	Eh
Nuclear Repulsion	3134.11727067	Eh
Dispersion correction	-0.029009273	Eh

Report data

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