benzofenap_CONF293_water

Title:	benzofenap_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377267
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_CONF293_water
Cl	0.826910	2.817763	-2.040912
Cl	-4.387888	1.450655	-1.808227
O	1.228636	-0.456264	-1.225191
O	0.966060	2.690341	1.926818
O	1.954497	-2.428779	0.461219
N	3.418084	0.045543	-0.787898
N	4.209946	0.840175	-0.042730
C	2.045951	1.252450	0.431178
C	2.127477	0.244427	-0.532936
C	3.409551	1.556533	0.707002
C	0.908101	1.996333	0.922787
C	-0.393520	1.916902	0.186728
C	3.957513	2.553854	1.661130
C	0.212955	-1.164397	-0.535532
C	3.982604	-0.887058	-1.735867
C	-0.537940	2.194997	-1.170695
C	-1.754574	2.052154	-1.841526
C	-1.518406	1.554014	0.918474
C	0.758518	-2.242393	0.373905
C	-0.214510	-3.035896	1.153453
C	-2.839297	1.643780	-1.061774
C	-2.742864	1.405001	0.298066
C	-1.927759	2.332485	-3.300917
C	-1.590872	-2.810624	1.087123
C	0.259710	-4.048180	1.990606
C	-1.992418	-4.584292	2.682453
C	-2.462466	-3.577531	1.841185
C	-0.616245	-4.808627	2.740414
C	-2.934532	-5.386005	3.523866
H	3.575223	3.555264	1.461831
H	3.697759	2.307565	2.690642
H	5.043006	2.586208	1.585977
H	-0.423457	-0.494476	0.043746
H	-0.414943	-1.613168	-1.307037
H	3.654905	-0.660168	-2.748233
H	5.062431	-0.793161	-1.691084
H	3.708610	-1.910112	-1.492268
H	-1.427443	1.349358	1.977055
H	-3.610907	1.102491	0.867012
H	-2.461864	1.519888	-3.791357
H	-2.508997	3.243077	-3.455230
H	-0.979831	2.455251	-3.814671
H	-2.005015	-2.038670	0.450811
H	1.321722	-4.245178	2.054950
H	-3.527020	-3.389822	1.775176
H	-0.228798	-5.591356	3.381061
H	-3.911956	-5.482879	3.052965
H	-2.545845	-6.384649	3.719564
H	-3.088150	-4.903684	4.491737

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	1.734339
Cl2	C21	1.729920
O3	C14	1.417283
O3	C9	1.333454
O4	C11	1.221918
O5	C19	1.213561
N6	C9	1.330499
N6	N7	1.346759
N6	C15	1.444670
N7	C10	1.309923
C8	C11	1.445595
C8	C9	1.397238
C8	C10	1.424061
C10	C13	1.485016
C11	C12	1.497434
C12	C18	1.390147
C12	C16	1.393123
C13	H31	1.089966
C13	H32	1.088572
C13	H30	1.090270
C14	C19	1.512214
C14	H33	1.090586
C14	H34	1.091270
C15	H37	1.086762
C15	H36	1.084826
C15	H35	1.088003
C16	C17	1.396645
C17	C23	1.496129
C17	C21	1.396928
C18	H38	1.082013
C18	C22	1.380727
C19	C20	1.477879
C20	C25	1.396577
C20	C24	1.396252
C21	C22	1.384009
C22	H39	1.081069
C23	H42	1.085165
C23	H41	1.091251
C23	H40	1.089088
C24	H43	1.082737
C24	C27	1.384353
C25	H44	1.082043
C25	C28	1.381227
C26	C29	1.496094
C26	C28	1.395542
C26	C27	1.393644
C27	H45	1.082990
C28	H46	1.083147
C29	H48	1.089342
C29	H49	1.092248
C29	H47	1.089261

Solvation input


CPCM Dielectric	-0.04424502Eh
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	-2106.08397631	Eh
Nuclear Repulsion	3131.21933364	Eh
Electronic Energy	-5237.30330995	Eh
One Electron Energy	-9113.32415945	Eh
Two Electron Energy	3876.02084950	Eh
Potential Energy	-4205.79601300	Eh
Kinetic Energy	2099.71203669	Eh
Virial Ratio	2.00303467
Dispersion correction	-0.028913663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.89713	-6.87790	-2.98077
y	-23.87332	21.36212	-2.51120
z	13.70935	-14.51395	-0.80460
μ [Debye]			10.11575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08397631	Eh
Final Single Point Energy	-2106.11288997
CPCM Dielectric	-0.04424502	Eh
Nuclear Repulsion	3131.21933364	Eh
Dispersion correction	-0.028913663	Eh

Report data

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