benzofenap_CONF262_water

Title:	benzofenap_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377276
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_CONF262_water
Cl	-0.583532	0.417878	-2.953780
Cl	-4.076267	0.536737	1.166236
O	1.984081	-0.317735	0.992852
O	1.219628	2.754349	-2.031193
O	0.933210	-2.299410	-1.386309
N	4.094658	0.630236	0.712244
N	4.715343	1.608481	0.027135
C	2.523699	1.590412	-0.487069
C	2.792393	0.574401	0.427231
C	3.794303	2.196776	-0.697125
C	1.271661	1.969520	-1.097439
C	-0.009523	1.443833	-0.528951
C	4.143124	3.342747	-1.574484
C	2.123627	-1.683318	0.562001
C	4.846596	-0.238381	1.587639
C	-0.974992	0.827293	-1.317250
C	-2.247043	0.494831	-0.844001
C	-0.316048	1.720494	0.797272
C	0.864684	-2.085627	-0.191922
C	-0.396697	-2.231556	0.558247
C	-2.511798	0.832562	0.484196
C	-1.564941	1.423844	1.305711
C	-3.253087	-0.155316	-1.739495
C	-1.539521	-2.667751	-0.116440
C	-0.493098	-1.958820	1.924576
C	-2.835457	-2.559582	1.919604
C	-2.734176	-2.833979	0.555848
C	-1.696693	-2.116995	2.588905
C	-4.126094	-2.749885	2.650319
H	3.978354	3.105065	-2.625322
H	3.542623	4.222450	-1.343466
H	5.192074	3.604716	-1.447668
H	2.982345	-1.807232	-0.099153
H	2.274266	-2.305886	1.444534
H	4.209447	-0.601752	2.389411
H	5.259253	-1.085975	1.042750
H	5.659747	0.333009	2.025322
H	0.415662	2.203863	1.431503
H	-1.803803	1.663369	2.332371
H	-3.602875	0.545518	-2.499772
H	-2.824983	-1.010487	-2.259913
H	-4.121197	-0.506696	-1.190748
H	-1.494978	-2.881105	-1.176275
H	0.360848	-1.616247	2.493082
H	-3.607775	-3.173857	0.013378
H	-1.752157	-1.889941	3.646418
H	-4.131889	-3.707126	3.176125
H	-4.279775	-1.972927	3.398343
H	-4.976634	-2.745719	1.970664

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	1.731789
Cl2	C21	1.732124
O3	C14	1.438723
O3	C9	1.330114
O4	C11	1.220885
O5	C19	1.215302
N6	N7	1.345952
N6	C9	1.334258
N6	C15	1.444376
N7	C10	1.311090
C8	C11	1.443563
C8	C10	1.423459
C8	C9	1.392989
C10	C13	1.484818
C11	C12	1.496983
C12	C18	1.389016
C12	C16	1.390564
C13	H30	1.089909
C13	H32	1.088580
C13	H31	1.089884
C14	H33	1.090814
C14	C19	1.521575
C14	H34	1.090480
C15	H36	1.088855
C15	H35	1.086663
C15	H37	1.085941
C16	C17	1.397358
C17	C21	1.395803
C17	C23	1.495569
C18	H38	1.082263
C18	C22	1.380668
C19	C20	1.474832
C20	C25	1.396615
C20	C24	1.396966
C21	C22	1.386016
C22	H39	1.080952
C23	H42	1.085452
C23	H41	1.088772
C23	H40	1.091577
C24	H43	1.082014
C24	C27	1.380871
C25	C28	1.383833
C25	H44	1.081563
C26	C27	1.394770
C26	C28	1.393065
C26	C29	1.495294
C27	H45	1.083036
C28	H46	1.083034
C29	H47	1.092161
C29	H48	1.089413
C29	H49	1.088745

Solvation input


CPCM Dielectric	-0.04982789Eh
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	-2106.08178941	Eh
Nuclear Repulsion	3276.81699063	Eh
Electronic Energy	-5382.89878003	Eh
One Electron Energy	-9405.48706548	Eh
Two Electron Energy	4022.58828545	Eh
Potential Energy	-4205.80440243	Eh
Kinetic Energy	2099.72261302	Eh
Virial Ratio	2.00302858
Dispersion correction	-0.035384604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.65420	-7.91632	-0.26212
y	-10.27124	8.06423	-2.20701
z	14.21663	-10.30647	3.91017
μ [Debye]			11.43215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08178941	Eh
Final Single Point Energy	-2106.11717401
CPCM Dielectric	-0.04982789	Eh
Nuclear Repulsion	3276.81699063	Eh
Dispersion correction	-0.035384604	Eh

Report data

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