benzofenap_CONF13_octanol

Title:	benzofenap_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377388
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_CONF13_octanol
Cl	-0.747438	0.152476	-1.244163
Cl	-3.816508	4.493367	-0.262571
O	3.199478	-1.193619	1.043294
O	0.743825	0.436796	2.303388
O	1.860906	-2.221307	-1.036898
N	3.900897	0.301710	-0.517370
N	3.580936	1.461194	-1.122568
C	1.973130	0.899116	0.354228
C	2.982800	-0.070355	0.370279
C	2.421779	1.824920	-0.634489
C	0.821484	0.994144	1.220220
C	-0.328361	1.855797	0.794681
C	1.793326	3.088404	-1.106884
C	2.122641	-2.070134	1.314338
C	5.099073	-0.419091	-0.875203
C	-1.115724	1.564344	-0.310346
C	-2.214299	2.339633	-0.693055
C	-0.666321	2.950459	1.579467
C	1.403518	-2.500827	0.050206
C	0.144559	-3.260103	0.203597
C	-2.487263	3.445578	0.111825
C	-1.734494	3.753878	1.235329
C	-3.022012	1.972814	-1.897817
C	-0.588289	-3.590580	-0.937186
C	-0.353178	-3.637663	1.451771
C	-2.294505	-4.640726	0.416118
C	-1.789496	-4.266151	-0.829019
C	-1.553026	-4.319662	1.552019
C	-3.587615	-5.385063	0.533791
H	0.890195	2.902660	-1.689576
H	1.519560	3.745095	-0.281299
H	2.492123	3.625253	-1.747677
H	2.569001	-2.949992	1.785594
H	1.432729	-1.629385	2.033966
H	5.808814	-0.445348	-0.049676
H	4.859969	-1.438374	-1.174410
H	5.557306	0.093789	-1.715086
H	-0.077031	3.189440	2.455313
H	-1.983479	4.614242	1.841208
H	-3.832817	2.671923	-2.078018
H	-2.399689	1.952744	-2.793514
H	-3.462321	0.980886	-1.787574
H	-0.224285	-3.308490	-1.916734
H	0.182329	-3.405024	2.363465
H	-2.349335	-4.502496	-1.725968
H	-1.923927	-4.598739	2.531026
H	-3.408118	-6.455252	0.660253
H	-4.162471	-5.053161	1.398618
H	-4.206315	-5.261138	-0.354111

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	1.732345
Cl2	C21	1.733472
O3	C9	1.327261
O3	C14	1.414681
O4	C11	1.220623
O5	C19	1.212077
N6	N7	1.346493
N6	C9	1.330134
N6	C15	1.443338
N7	C10	1.309260
C8	C11	1.444043
C8	C10	1.426871
C8	C9	1.399845
C10	C13	1.488120
C11	C12	1.498557
C12	C18	1.388665
C12	C16	1.387793
C13	H30	1.090723
C13	H32	1.089559
C13	H31	1.089854
C14	H33	1.093375
C14	H34	1.090001
C14	C19	1.516794
C15	H37	1.085554
C15	H36	1.088868
C15	H35	1.088998
C16	C17	1.398001
C17	C23	1.496131
C17	C21	1.394796
C18	C22	1.380184
C18	H38	1.082350
C19	C20	1.478177
C20	C24	1.395588
C20	C25	1.395791
C21	C22	1.387073
C22	H39	1.081346
C23	H42	1.090847
C23	H41	1.090854
C23	H40	1.085648
C24	H43	1.082399
C24	C27	1.382387
C25	C28	1.383766
C25	H44	1.082624
C26	C29	1.496669
C26	C27	1.394886
C26	C28	1.393967
C27	H45	1.083419
C28	H46	1.083470
C29	H48	1.090204
C29	H47	1.092482
C29	H49	1.089274

Solvation input


CPCM Dielectric	-0.03261653Eh
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	-2106.09581026	Eh
Nuclear Repulsion	3141.21623571	Eh
Electronic Energy	-5247.31204596	Eh
One Electron Energy	-9134.93008545	Eh
Two Electron Energy	3887.61803948	Eh
Potential Energy	-4205.80278067	Eh
Kinetic Energy	2099.70697041	Eh
Virial Ratio	2.00304273
Dispersion correction	-0.029287233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79978	-4.72841	-0.92863
y	-21.06867	19.73984	-1.32883
z	-0.25222	0.81561	0.56339
μ [Debye]			4.36240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09581026	Eh
Final Single Point Energy	-2106.12509749
CPCM Dielectric	-0.03261653	Eh
Nuclear Repulsion	3141.21623571	Eh
Dispersion correction	-0.029287233	Eh

Report data

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