benzofenap_CONF287_octanol

Title:	benzofenap_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377350
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_CONF287_octanol
Cl	-0.872719	1.018871	-1.733422
Cl	-3.279001	5.764394	-0.766453
O	2.301234	-1.156408	1.089889
O	0.021014	0.735701	2.019727
O	2.500785	-3.692608	0.465266
N	3.517181	0.228702	-0.267430
N	3.504070	1.455849	-0.821351
C	1.597504	1.120634	0.327956
C	2.414870	-0.006832	0.443190
C	2.354976	1.997868	-0.500883
C	0.349436	1.351189	1.019488
C	-0.555194	2.438038	0.523722
C	2.033334	3.371552	-0.974171
C	1.081435	-1.871908	1.037823
C	4.674473	-0.621174	-0.412069
C	-1.165923	2.401822	-0.725615
C	-2.019571	3.409723	-1.178015
C	-0.831444	3.498973	1.374545
C	1.381672	-3.329963	0.749801
C	0.249218	-4.279929	0.841840
C	-2.236375	4.466628	-0.290720
C	-1.664686	4.523194	0.968321
C	-2.683726	3.394209	-2.519000
C	-1.067036	-3.859403	1.043543
C	0.502397	-5.647166	0.723709
C	-1.844440	-6.149342	1.017740
C	-2.094734	-4.782327	1.125040
C	-0.528366	-6.564134	0.814464
C	-2.956932	-7.142588	1.145337
H	2.914894	3.814434	-1.436217
H	1.237395	3.369280	-1.719675
H	1.715996	4.022359	-0.159630
H	0.561659	-1.781254	1.992488
H	0.418458	-1.490183	0.254985
H	5.153427	-0.388224	-1.358878
H	5.384759	-0.456396	0.397614
H	4.376755	-1.665905	-0.416591
H	-0.376502	3.534856	2.355898
H	-1.869369	5.355194	1.627840
H	-2.463124	4.307917	-3.071484
H	-2.363379	2.557510	-3.131917
H	-3.768280	3.331088	-2.417129
H	-1.312957	-2.808864	1.133313
H	1.513944	-5.998227	0.565631
H	-3.109320	-4.433624	1.275920
H	-0.308892	-7.621293	0.725446
H	-2.696043	-8.100006	0.695926
H	-3.189221	-7.328398	2.196630
H	-3.871932	-6.782905	0.674622

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	1.736144
Cl2	C21	1.731354
O3	C14	1.415119
O3	C9	1.323880
O4	C11	1.219494
O5	C19	1.210325
N6	C9	1.332496
N6	N7	1.346436
N6	C15	1.443099
N7	C10	1.310306
C8	C9	1.397335
C8	C11	1.445353
C8	C10	1.424878
C10	C13	1.488107
C11	C12	1.498459
C12	C18	1.387731
C12	C16	1.391095
C13	H31	1.090550
C13	H30	1.089394
C13	H32	1.089830
C14	C19	1.516253
C14	H33	1.090766
C14	H34	1.094572
C15	H35	1.086329
C15	H37	1.086333
C15	H36	1.089608
C16	C17	1.396154
C17	C23	1.496524
C17	C21	1.396905
C18	C22	1.381426
C18	H38	1.082272
C19	C20	1.480999
C20	C25	1.395490
C20	C24	1.396442
C21	C22	1.383912
C22	H39	1.081242
C23	H40	1.090306
C23	H42	1.091155
C23	H41	1.085520
C24	H43	1.082667
C24	C27	1.383688
C25	H44	1.082340
C25	C28	1.382584
C26	C28	1.394785
C26	C29	1.496816
C26	C27	1.393876
C27	H45	1.083394
C28	H46	1.083364
C29	H48	1.092566
C29	H49	1.090032
C29	H47	1.089350

Solvation input


CPCM Dielectric	-0.03312407Eh
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	-2106.09576751	Eh
Nuclear Repulsion	2986.19700021	Eh
Electronic Energy	-5092.29276772	Eh
One Electron Energy	-8823.57066414	Eh
Two Electron Energy	3731.27789642	Eh
Potential Energy	-4205.78991578	Eh
Kinetic Energy	2099.69414827	Eh
Virial Ratio	2.00304883
Dispersion correction	-0.026423214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12758	-5.73743	-1.60986
y	-27.77027	27.27015	-0.50012
z	2.36932	-2.67329	-0.30397
μ [Debye]			4.35395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09576751	Eh
Final Single Point Energy	-2106.12219073
CPCM Dielectric	-0.03312407	Eh
Nuclear Repulsion	2986.19700021	Eh
Dispersion correction	-0.026423214	Eh

Report data

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