benzofenap_CONF225_octanol

Title:	benzofenap_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377366
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_CONF225_octanol
Cl	0.614503	2.896406	-1.967822
Cl	-4.291569	0.629767	-1.957781
O	1.682724	-0.365045	-1.352328
O	0.717745	2.540728	1.940550
O	2.053101	-1.940041	0.838021
N	3.709489	0.332039	-0.598450
N	4.316757	1.174285	0.257882
C	2.078121	1.347645	0.464821
C	2.382501	0.393230	-0.511324
C	3.360195	1.780305	0.914451
C	0.815167	1.875687	0.922378
C	-0.434791	1.597171	0.147030
C	3.690314	2.796307	1.947243
C	0.638665	-1.218831	-0.921748
C	4.478912	-0.546825	-1.445046
C	-0.628742	1.990937	-1.170679
C	-1.805068	1.726917	-1.879864
C	-1.474303	0.950947	0.807058
C	0.931115	-1.931670	0.381797
C	-0.204676	-2.579495	1.070340
C	-2.795759	1.034707	-1.181945
C	-2.647849	0.655352	0.144215
C	-1.956518	2.179898	-3.297600
C	-1.432447	-2.790726	0.445007
C	-0.052192	-2.971397	2.402471
C	-2.342614	-3.742764	2.472511
C	-2.481487	-3.373445	1.137076
C	-1.107965	-3.535653	3.091008
C	-3.487177	-4.325364	3.240496
H	3.227325	3.759276	1.729814
H	3.351002	2.491924	2.937308
H	4.769211	2.940480	1.988427
H	-0.305718	-0.680595	-0.866202
H	0.528743	-1.968706	-1.710317
H	4.324050	-0.317802	-2.498191
H	5.527764	-0.401315	-1.205853
H	4.216769	-1.587841	-1.262183
H	-1.352738	0.648614	1.839056
H	-3.442583	0.130376	0.655891
H	-1.162926	1.773143	-3.925213
H	-2.904506	1.872609	-3.728502
H	-1.900509	3.266957	-3.368482
H	-1.589550	-2.512726	-0.589416
H	0.891322	-2.815331	2.909397
H	-3.425405	-3.534804	0.631082
H	-0.975672	-3.817671	4.128941
H	-4.320044	-4.586144	2.589101
H	-3.187260	-5.221959	3.784176
H	-3.857238	-3.613500	3.981390

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	1.732331
Cl2	C21	1.733016
O3	C14	1.415771
O3	C9	1.331149
O4	C11	1.220018
O5	C19	1.211224
N6	C9	1.331252
N6	N7	1.345904
N6	C15	1.442615
N7	C10	1.308951
C8	C11	1.443343
C8	C9	1.398719
C8	C10	1.425860
C10	C13	1.485900
C11	C12	1.497041
C12	C16	1.388894
C12	C18	1.390621
C13	H31	1.089959
C13	H32	1.089266
C13	H30	1.090387
C14	H33	1.088413
C14	C19	1.514231
C14	H34	1.093726
C15	H35	1.088829
C15	H36	1.085577
C15	H37	1.088978
C16	C17	1.398711
C17	C21	1.395605
C17	C23	1.496029
C18	H38	1.082221
C18	C22	1.379836
C19	C20	1.477765
C20	C25	1.396929
C20	C24	1.393945
C21	C22	1.387259
C22	H39	1.081210
C23	H42	1.090806
C23	H41	1.085718
C23	H40	1.090475
C24	H43	1.082588
C24	C27	1.385282
C25	H44	1.082381
C25	C28	1.380987
C26	C27	1.392505
C26	C28	1.396349
C26	C29	1.496412
C27	H45	1.083073
C28	H46	1.083670
C29	H47	1.089031
C29	H48	1.090606
C29	H49	1.092071

Solvation input


CPCM Dielectric	-0.03680276Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09185656	Eh
Nuclear Repulsion	3190.72079206	Eh
Electronic Energy	-5296.81264862	Eh
One Electron Energy	-9232.37621812	Eh
Two Electron Energy	3935.56356950	Eh
Potential Energy	-4205.80534532	Eh
Kinetic Energy	2099.71348877	Eh
Virial Ratio	2.00303773
Dispersion correction	-0.031078743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63256	-5.98221	-2.34965
y	-19.18886	16.54709	-2.64176
z	12.91674	-14.23318	-1.31644
μ [Debye]			9.58928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09185656	Eh
Final Single Point Energy	-2106.1229353
CPCM Dielectric	-0.03680276	Eh
Nuclear Repulsion	3190.72079206	Eh
Dispersion correction	-0.031078743	Eh

Report data

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