benzofenap_CONF273_water

Title:	benzofenap_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377274
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_CONF273_water
Cl	0.810572	2.816152	-2.021351
Cl	-4.393043	1.391203	-1.871234
O	1.266572	-0.458144	-1.255141
O	0.897478	2.601468	1.974607
O	1.979874	-2.435009	0.432413
N	3.437911	0.073329	-0.769386
N	4.203441	0.863728	0.006854
C	2.024834	1.232008	0.450061
C	2.139846	0.246724	-0.534344
C	3.378492	1.550371	0.757780
C	0.867079	1.941298	0.946835
C	-0.421469	1.868405	0.187676
C	3.894225	2.532556	1.745030
C	0.245018	-1.183999	-0.593100
C	4.034525	-0.831524	-1.724403
C	-0.551204	2.178016	-1.161518
C	-1.757213	2.053114	-1.858480
C	-1.558321	1.478202	0.889168
C	0.784759	-2.245275	0.340342
C	-0.193611	-3.016250	1.135872
C	-2.850101	1.606146	-1.115110
C	-2.767270	1.331352	0.241763
C	-1.835860	2.403304	-3.311127
C	-1.570951	-2.801885	1.044424
C	0.275232	-3.991209	2.018502
C	-1.981650	-4.507510	2.710138
C	-2.446958	-3.540583	1.819944
C	-0.605906	-4.723371	2.791269
C	-2.933365	-5.272270	3.574912
H	3.626935	2.252497	2.764099
H	4.979612	2.587603	1.684655
H	3.494259	3.531165	1.568478
H	-0.423699	-0.522972	-0.041870
H	-0.347822	-1.652982	-1.380420
H	3.730816	-0.583725	-2.739337
H	5.111945	-0.729823	-1.649428
H	3.763118	-1.862347	-1.511563
H	-1.485491	1.245936	1.943420
H	-3.639821	1.000938	0.787814
H	-2.810801	2.184057	-3.734623
H	-1.640477	3.465249	-3.465419
H	-1.094429	1.850225	-3.887311
H	-1.982138	-2.060691	0.370893
H	1.337283	-4.179632	2.103742
H	-3.511586	-3.360961	1.734175
H	-0.221893	-5.475317	3.469600
H	-3.204548	-4.687079	4.456349
H	-3.858205	-5.502994	3.046927
H	-2.495448	-6.205492	3.926048

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	1.732329
Cl2	C21	1.731645
O3	C14	1.417299
O3	C9	1.333790
O4	C11	1.221910
O5	C19	1.213580
N6	C9	1.330520
N6	N7	1.346594
N6	C15	1.444564
N7	C10	1.309927
C8	C11	1.445778
C8	C9	1.397521
C8	C10	1.424232
C10	C13	1.485036
C11	C12	1.497328
C12	C18	1.391683
C12	C16	1.390329
C13	H30	1.090128
C13	H31	1.088458
C13	H32	1.090121
C14	H34	1.091456
C14	C19	1.512925
C14	H33	1.089951
C15	H37	1.086995
C15	H36	1.084803
C15	H35	1.087996
C16	C17	1.398504
C17	C21	1.395272
C17	C23	1.496329
C18	H38	1.081988
C18	C22	1.379223
C19	C20	1.477998
C20	C25	1.396207
C20	C24	1.396918
C21	C22	1.386895
C22	H39	1.081060
C23	H41	1.090737
C23	H42	1.089773
C23	H40	1.085324
C24	H43	1.082630
C24	C27	1.383653
C25	H44	1.081999
C25	C28	1.381895
C26	C29	1.496146
C26	C28	1.394937
C26	C27	1.394240
C27	H45	1.083076
C28	H46	1.083061
C29	H49	1.089023
C29	H47	1.092209
C29	H48	1.089647

Solvation input


CPCM Dielectric	-0.04396616Eh
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	-2106.08407995	Eh
Nuclear Repulsion	3135.34419202	Eh
Electronic Energy	-5241.42827197	Eh
One Electron Energy	-9121.54966799	Eh
Two Electron Energy	3880.12139602	Eh
Potential Energy	-4205.79149269	Eh
Kinetic Energy	2099.70741274	Eh
Virial Ratio	2.00303693
Dispersion correction	-0.029031705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29430	-7.16571	-2.87141
y	-23.13363	20.71251	-2.42112
z	13.96327	-14.83029	-0.86702
μ [Debye]			9.79781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08407995	Eh
Final Single Point Energy	-2106.11311166
CPCM Dielectric	-0.04396616	Eh
Nuclear Repulsion	3135.34419202	Eh
Dispersion correction	-0.029031705	Eh

Report data

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