benzofenap_CONF20_octanol

Title:	benzofenap_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377373
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_CONF20_octanol
Cl	-0.841524	0.214988	-1.161171
Cl	-3.653247	4.695607	-0.038881
O	3.161391	-1.284836	0.890045
O	0.751628	0.298791	2.313899
O	1.744614	-2.165976	-1.204800
N	3.840792	0.293973	-0.594524
N	3.527194	1.496577	-1.111888
C	1.949146	0.864888	0.369330
C	2.940905	-0.120079	0.293619
C	2.389727	1.848160	-0.567060
C	0.818636	0.921047	1.266441
C	-0.310893	1.839988	0.912599
C	1.777289	3.153535	-0.936613
C	2.089878	-2.172495	1.139179
C	5.018349	-0.417189	-1.029634
C	-1.128535	1.618103	-0.185962
C	-2.186731	2.461238	-0.534968
C	-0.580355	2.927664	1.732266
C	1.340709	-2.540424	-0.125889
C	0.119237	-3.360621	0.018402
C	-2.387187	3.560664	0.299569
C	-1.608415	3.795752	1.422972
C	-3.027809	2.168866	-1.736564
C	-0.323761	-3.825905	1.257903
C	-0.623755	-3.677268	-1.119446
C	-2.222566	-4.902023	0.218134
C	-1.475928	-4.585120	1.352082
C	-1.776480	-4.434042	-1.017332
C	-3.456489	-5.741286	0.330324
H	0.853924	3.025901	-1.502701
H	1.543654	3.760910	-0.062695
H	2.470947	3.715384	-1.561167
H	2.548290	-3.074360	1.552129
H	1.416359	-1.773026	1.897092
H	5.438957	0.121376	-1.873307
H	5.765013	-0.471192	-0.238511
H	4.760919	-1.425393	-1.349268
H	0.033234	3.111653	2.604531
H	-1.804042	4.651864	2.053702
H	-3.538678	1.210765	-1.631500
H	-3.786631	2.927474	-1.902017
H	-2.416446	2.112831	-2.637875
H	0.219144	-3.602078	2.166968
H	-0.303215	-3.326377	-2.091701
H	-1.803676	-4.933280	2.324202
H	-2.342603	-4.663805	-1.911857
H	-4.071715	-5.435979	1.177269
H	-4.066446	-5.685789	-0.570291
H	-3.196278	-6.790485	0.487349

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	1.732668
Cl2	C21	1.733653
O3	C9	1.327026
O3	C14	1.413558
O4	C11	1.220189
O5	C19	1.211363
N6	N7	1.346204
N6	C9	1.330426
N6	C15	1.442814
N7	C10	1.309305
C8	C10	1.427502
C8	C11	1.444304
C8	C9	1.399814
C10	C13	1.488507
C11	C12	1.498497
C12	C18	1.388345
C12	C16	1.387302
C13	H32	1.089451
C13	H30	1.090573
C13	H31	1.089597
C14	H33	1.092717
C14	H34	1.089787
C14	C19	1.515593
C15	H35	1.085701
C15	H37	1.088536
C15	H36	1.089174
C16	C17	1.397305
C17	C23	1.495569
C17	C21	1.394766
C18	C22	1.380633
C18	H38	1.082215
C19	C20	1.478356
C20	C25	1.395350
C20	C24	1.396101
C21	C22	1.387006
C22	H39	1.081211
C23	H40	1.090863
C23	H42	1.090535
C23	H41	1.085666
C24	C27	1.383028
C24	H43	1.082240
C25	H44	1.082197
C25	C28	1.382718
C26	C29	1.496501
C26	C28	1.394409
C26	C27	1.394179
C27	H45	1.083352
C28	H46	1.083264
C29	H47	1.090427
C29	H49	1.092330
C29	H48	1.089144

Solvation input


CPCM Dielectric	-0.03279640Eh
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	-2106.09580354	Eh
Nuclear Repulsion	3129.50203318	Eh
Electronic Energy	-5235.59783672	Eh
One Electron Energy	-9111.49120433	Eh
Two Electron Energy	3875.89336762	Eh
Potential Energy	-4205.81430128	Eh
Kinetic Energy	2099.71849774	Eh
Virial Ratio	2.00303722
Dispersion correction	-0.029072702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01656	-4.85453	-0.83797
y	-22.31901	20.86063	-1.45838
z	-1.35343	1.86065	0.50722
μ [Debye]			4.46542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09580354	Eh
Final Single Point Energy	-2106.12487624
CPCM Dielectric	-0.0327964	Eh
Nuclear Repulsion	3129.50203318	Eh
Dispersion correction	-0.029072702	Eh

Report data

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