benzofenap_CONF226_octanol

Title:	benzofenap_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377365
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_CONF226_octanol
Cl	0.429990	2.751519	-2.263987
Cl	-4.282835	0.289720	-1.242687
O	1.715941	-0.382938	-1.414876
O	1.102478	3.023719	1.491523
O	1.851565	-1.661822	1.002591
N	3.799047	0.194378	-0.740797
N	4.500422	1.085026	-0.015716
C	2.290989	1.483597	0.199584
C	2.484317	0.382847	-0.645269
C	3.618535	1.859120	0.563163
C	1.090541	2.142240	0.648253
C	-0.239064	1.704981	0.117486
C	4.065846	2.965296	1.449097
C	0.627004	-1.165330	-0.965253
C	4.468046	-0.847212	-1.482295
C	-0.648696	1.927002	-1.188784
C	-1.897006	1.524296	-1.674122
C	-1.121607	1.095942	1.000688
C	0.793965	-1.748406	0.418453
C	-0.391204	-2.401212	1.015815
C	-2.726424	0.876877	-0.756172
C	-2.359883	0.669842	0.565189
C	-2.275454	1.777684	-3.098550
C	-0.388446	-2.685658	2.381309
C	-1.528372	-2.710473	0.267757
C	-2.640427	-3.555422	2.241550
C	-1.500205	-3.246200	2.983097
C	-2.631253	-3.284705	0.873744
C	-3.835439	-4.183152	2.888617
H	3.705049	3.933489	1.101023
H	3.707467	2.835978	2.470394
H	5.154583	2.998298	1.473106
H	-0.305458	-0.606309	-1.033363
H	0.547775	-1.988617	-1.681052
H	5.529762	-0.777183	-1.266561
H	4.111768	-1.829445	-1.175908
H	4.319217	-0.729620	-2.554727
H	-0.827815	0.928169	2.028783
H	-3.033979	0.172366	1.248707
H	-1.581149	1.284786	-3.780477
H	-3.273366	1.417714	-3.329509
H	-2.249811	2.843975	-3.325985
H	0.478968	-2.447756	2.983447
H	-1.572087	-2.511937	-0.795570
H	-1.485631	-3.441152	4.048660
H	-3.503537	-3.517737	0.275094
H	-3.888324	-3.947455	3.951040
H	-4.763242	-3.855185	2.419902
H	-3.796915	-5.271284	2.798951

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	1.731893
Cl2	C21	1.733166
O3	C9	1.330084
O3	C14	1.414243
O4	C11	1.219939
O5	C19	1.211293
N6	C9	1.331601
N6	C15	1.443014
N6	N7	1.345705
N7	C10	1.308452
C8	C9	1.401001
C8	C11	1.440899
C8	C10	1.426739
C10	C13	1.486133
C11	C12	1.496916
C12	C18	1.389193
C12	C16	1.386879
C13	H31	1.090049
C13	H32	1.089502
C13	H30	1.090288
C14	H33	1.089325
C14	C19	1.510793
C14	H34	1.093822
C15	H37	1.089077
C15	H35	1.085673
C15	H36	1.088847
C16	C17	1.398572
C17	C23	1.495468
C17	C21	1.396323
C18	H38	1.082331
C18	C22	1.380054
C19	C20	1.479061
C20	C24	1.394809
C20	C25	1.395845
C21	C22	1.386799
C22	H39	1.081242
C23	H42	1.090578
C23	H41	1.085702
C23	H40	1.090886
C24	H43	1.082393
C24	C27	1.382883
C25	H44	1.082586
C25	C28	1.383224
C26	C28	1.394369
C26	C27	1.394854
C26	C29	1.496928
C27	H45	1.083348
C28	H46	1.083312
C29	H48	1.089988
C29	H49	1.092500
C29	H47	1.089538

Solvation input


CPCM Dielectric	-0.03700562Eh
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	-2106.09107557	Eh
Nuclear Repulsion	3212.76120195	Eh
Electronic Energy	-5318.85227752	Eh
One Electron Energy	-9276.42824930	Eh
Two Electron Energy	3957.57597179	Eh
Potential Energy	-4205.80337788	Eh
Kinetic Energy	2099.71230231	Eh
Virial Ratio	2.00303793
Dispersion correction	-0.032268400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92846	-5.39567	-2.46721
y	-19.08190	16.00206	-3.07984
z	10.88659	-12.07388	-1.18729
μ [Debye]			10.47461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09107557	Eh
Final Single Point Energy	-2106.12334397
CPCM Dielectric	-0.03700562	Eh
Nuclear Repulsion	3212.76120195	Eh
Dispersion correction	-0.032268400	Eh

Report data

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