benzofenap_CONF305_octanol

Title:	benzofenap_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377340
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_CONF305_octanol
Cl	-1.309957	0.628478	-2.488405
Cl	-3.519959	2.512827	2.068319
O	1.792204	0.109340	1.110175
O	1.205285	2.420801	-2.637621
O	1.794396	-2.493024	1.706872
N	3.930506	0.338334	0.297610
N	4.633838	0.919099	-0.692742
C	2.440137	1.349742	-0.965907
C	2.623036	0.572218	0.183337
C	3.762615	1.506661	-1.472983
C	1.241883	1.945582	-1.518322
C	0.033582	2.038984	-0.634904
C	4.210458	2.238246	-2.685738
C	0.662458	-0.646743	0.716520
C	4.626401	-0.340093	1.364985
C	-1.206307	1.520469	-1.004027
C	-2.337751	1.625894	-0.193617
C	0.145304	2.707261	0.575958
C	0.787288	-2.087441	1.172204
C	-0.375757	-2.966160	0.911271
C	-2.166387	2.321698	1.006528
C	-0.955267	2.862987	1.397207
C	-3.667920	1.036796	-0.543671
C	-0.295657	-4.315343	1.255343
C	-1.553503	-2.495145	0.324799
C	-2.540192	-4.699060	0.441155
C	-1.361814	-5.165427	1.021238
C	-2.615750	-3.349713	0.096418
C	-3.702051	-5.609980	0.195267
H	5.298390	2.235084	-2.738305
H	3.825478	1.779379	-3.596540
H	3.873339	3.275018	-2.679270
H	-0.222357	-0.192225	1.167505
H	0.526988	-0.648419	-0.368584
H	4.954131	0.370154	2.123706
H	3.979974	-1.080577	1.824086
H	5.495364	-0.841684	0.947997
H	1.098912	3.120456	0.879161
H	-0.866520	3.395915	2.333749
H	-4.424110	1.817055	-0.642415
H	-3.645890	0.483073	-1.476808
H	-4.009575	0.354998	0.235999
H	0.606700	-4.706638	1.707078
H	-1.665299	-1.457105	0.038657
H	-1.277330	-6.210460	1.293475
H	-3.519765	-2.961488	-0.357599
H	-4.002811	-5.592020	-0.853517
H	-3.470327	-6.640537	0.460278
H	-4.571141	-5.302051	0.779652

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	1.734869
Cl2	C21	1.730921
O3	C9	1.327993
O3	C14	1.415257
O4	C11	1.216554
O5	C19	1.210221
N6	N7	1.346388
N6	C9	1.333131
N6	C15	1.443545
N7	C10	1.308829
C8	C11	1.447757
C8	C10	1.425026
C8	C9	1.399556
C10	C13	1.485448
C11	C12	1.499714
C12	C18	1.387538
C12	C16	1.393712
C13	H32	1.090223
C13	H30	1.089206
C13	H31	1.090105
C14	H33	1.092187
C14	C19	1.516193
C14	H34	1.093529
C15	H36	1.084877
C15	H35	1.089732
C15	H37	1.086540
C16	C17	1.395724
C17	C21	1.397804
C17	C23	1.496303
C18	H38	1.082604
C18	C22	1.382012
C19	C20	1.480847
C20	C24	1.394667
C20	C25	1.397458
C21	C22	1.382908
C22	H39	1.081203
C23	H41	1.085283
C23	H40	1.091044
C23	H42	1.090625
C24	C27	1.383524
C24	H43	1.082324
C25	H44	1.082545
C25	C28	1.382322
C26	C28	1.394737
C26	C29	1.496714
C26	C27	1.393761
C27	H45	1.083210
C28	H46	1.083556
C29	H48	1.089025
C29	H47	1.091204
C29	H49	1.091624

Solvation input


CPCM Dielectric	-0.03571056Eh
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	-2106.09529816	Eh
Nuclear Repulsion	3117.13763112	Eh
Electronic Energy	-5223.23292927	Eh
One Electron Energy	-9084.16961742	Eh
Two Electron Energy	3860.93668815	Eh
Potential Energy	-4205.79113322	Eh
Kinetic Energy	2099.69583506	Eh
Virial Ratio	2.00304780
Dispersion correction	-0.029468295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.84452	-6.92649	-2.08197
y	-21.51669	20.13475	-1.38195
z	1.45384	-0.02299	1.43086
μ [Debye]			7.31920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09529816	Eh
Final Single Point Energy	-2106.12476645
CPCM Dielectric	-0.03571056	Eh
Nuclear Repulsion	3117.13763112	Eh
Dispersion correction	-0.029468295	Eh

Report data

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