benzofenap_CONF63_octanol

Title:	benzofenap_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377327
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_CONF63_octanol
Cl	-1.034913	1.429879	-2.987710
Cl	-3.802116	3.619880	1.109311
O	3.423262	-1.502948	0.000069
O	0.440866	-0.807894	-1.386499
O	1.592146	-1.414708	1.942302
N	4.203854	0.604166	0.127954
N	3.875184	1.903842	-0.020871
C	2.081058	0.603147	-0.446017
C	3.179163	-0.208818	-0.129353
C	2.607553	1.925483	-0.341014
C	0.733853	0.229375	-0.818298
C	-0.364276	1.159106	-0.400339
C	1.928416	3.223049	-0.608190
C	2.403881	-2.479159	-0.007979
C	5.536457	0.218846	0.525736
C	-1.290466	1.692585	-1.292125
C	-2.372348	2.470671	-0.875828
C	-0.516458	1.410907	0.955504
C	1.372488	-2.234720	1.077025
C	0.109811	-2.998979	1.018962
C	-2.484617	2.673232	0.502649
C	-1.582152	2.160391	1.416219
C	-3.375553	3.066915	-1.811876
C	-0.050962	-4.108163	0.191446
C	-0.967642	-2.583825	1.804950
C	-2.345898	-4.358167	0.910732
C	-1.260888	-4.782318	0.148410
C	-2.176272	-3.248086	1.741166
C	-3.669120	-5.053843	0.836304
H	1.399805	3.213968	-1.561721
H	1.202364	3.472824	0.166144
H	2.666556	4.023569	-0.641845
H	1.943865	-2.555635	-0.992169
H	2.911508	-3.426026	0.193906
H	5.508361	-0.434386	1.396150
H	6.062596	-0.285640	-0.283717
H	6.077875	1.123064	0.786439
H	0.198874	1.011460	1.662451
H	-1.703279	2.343510	2.474841
H	-3.396625	4.153631	-1.720877
H	-3.169096	2.828715	-2.850433
H	-4.379017	2.704013	-1.585489
H	0.763265	-4.467028	-0.425345
H	-0.867681	-1.723778	2.454297
H	-1.363951	-5.646438	-0.496206
H	-3.007079	-2.898972	2.342935
H	-4.428103	-4.400024	0.401907
H	-3.618947	-5.954399	0.225833
H	-4.025438	-5.337600	1.827692

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	1.734742
Cl2	C21	1.732046
O3	C14	1.411450
O3	C9	1.323294
O4	C11	1.218450
O5	C19	1.212177
N6	C15	1.443098
N6	N7	1.348826
N6	C9	1.333095
N7	C10	1.307612
C8	C10	1.427163
C8	C11	1.446810
C8	C9	1.401926
C10	C13	1.488720
C11	C12	1.498325
C12	C18	1.387398
C12	C16	1.392017
C13	H32	1.089411
C13	H30	1.090291
C13	H31	1.090473
C14	H33	1.089079
C14	H34	1.093160
C14	C19	1.516824
C15	H37	1.085684
C15	H35	1.088633
C15	H36	1.089285
C16	C17	1.396134
C17	C21	1.397796
C17	C23	1.496032
C18	C22	1.381915
C18	H38	1.082142
C19	C20	1.477097
C20	C24	1.393169
C20	C25	1.396795
C21	C22	1.382772
C22	H39	1.081150
C23	H41	1.085341
C23	H40	1.090723
C23	H42	1.090820
C24	H43	1.082673
C24	C27	1.385734
C25	C28	1.380615
C25	H44	1.082277
C26	C28	1.396665
C26	C29	1.496804
C26	C27	1.392223
C27	H45	1.082984
C28	H46	1.083627
C29	H47	1.091895
C29	H48	1.089125
C29	H49	1.091023

Solvation input


CPCM Dielectric	-0.03259145Eh
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	-2106.09345014	Eh
Nuclear Repulsion	3123.53359819	Eh
Electronic Energy	-5229.62704833	Eh
One Electron Energy	-9099.69957500	Eh
Two Electron Energy	3870.07252667	Eh
Potential Energy	-4205.80137287	Eh
Kinetic Energy	2099.70792273	Eh
Virial Ratio	2.00304115
Dispersion correction	-0.028998180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55648	-5.89764	-0.34116
y	-18.59376	16.97117	-1.62259
z	5.69520	-5.40611	0.28910
μ [Debye]			4.27805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09345014	Eh
Final Single Point Energy	-2106.12244832
CPCM Dielectric	-0.03259145	Eh
Nuclear Repulsion	3123.53359819	Eh
Dispersion correction	-0.028998180	Eh

Report data

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