benzofenap_CONF58_octanol

Title:	benzofenap_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377329
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_CONF58_octanol
Cl	-1.053827	1.394881	-3.008928
Cl	-3.824131	3.626690	1.062068
O	3.424947	-1.496157	0.029450
O	0.451139	-0.819500	-1.378166
O	1.589792	-1.391696	1.973780
N	4.193248	0.614561	0.160589
N	3.864239	1.910734	-0.000769
C	2.076674	0.604579	-0.433180
C	3.172984	-0.202684	-0.102422
C	2.599766	1.928841	-0.333865
C	0.734369	0.223716	-0.816084
C	-0.369418	1.154282	-0.416947
C	1.926324	3.224048	-0.627456
C	2.410379	-2.476893	0.037045
C	5.519969	0.231570	0.577831
C	-1.291653	1.672155	-1.316728
C	-2.379940	2.456971	-0.924431
C	-0.534098	1.427933	0.935143
C	1.377058	-2.223853	1.118664
C	0.119907	-2.996992	1.063817
C	-2.507965	2.681379	0.447414
C	-1.605425	2.179960	1.372617
C	-3.330544	3.003227	-1.943148
C	-0.964884	-2.575005	1.832734
C	-0.026577	-4.123258	0.253274
C	-2.328445	-4.365587	0.952550
C	-2.171922	-3.245662	1.768718
C	-1.231656	-4.801164	0.209679
C	-3.648940	-5.061184	0.843325
H	1.409184	3.200364	-1.587184
H	1.192565	3.490980	0.133621
H	2.668820	4.020412	-0.667370
H	1.949642	-2.570564	-0.945343
H	2.922521	-3.417826	0.253615
H	5.479599	-0.417598	1.450877
H	6.056785	-0.277597	-0.221755
H	6.058664	1.136544	0.841404
H	0.176986	1.040107	1.652804
H	-1.736489	2.377862	2.427498
H	-2.814823	3.652052	-2.651955
H	-3.791941	2.198476	-2.516856
H	-4.129837	3.582954	-1.491587
H	-0.869663	-1.704683	2.469253
H	0.797030	-4.490725	-0.346016
H	-3.009202	-2.892674	2.358700
H	-1.325351	-5.678704	-0.418748
H	-4.181633	-4.729705	-0.051225
H	-3.530271	-6.141671	0.762395
H	-4.288695	-4.850326	1.699323

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	1.731180
Cl2	C21	1.733120
O3	C14	1.411116
O3	C9	1.324367
O4	C11	1.218382
O5	C19	1.212008
N6	N7	1.346977
N6	C15	1.442554
N6	C9	1.333418
N7	C10	1.307736
C8	C11	1.446878
C8	C10	1.427291
C8	C9	1.401060
C10	C13	1.489054
C11	C12	1.497868
C12	C18	1.389299
C12	C16	1.388638
C13	H30	1.090446
C13	H32	1.089536
C13	H31	1.090364
C14	H34	1.092953
C14	C19	1.517129
C14	H33	1.089100
C15	H37	1.085652
C15	H35	1.088696
C15	H36	1.089385
C16	C17	1.397928
C17	C21	1.395961
C17	C23	1.496605
C18	C22	1.380098
C18	H38	1.082168
C19	C20	1.476882
C20	C25	1.395318
C20	C24	1.395019
C21	C22	1.386362
C22	H39	1.081257
C23	H40	1.090573
C23	H42	1.085753
C23	H41	1.090712
C24	C27	1.382324
C24	H43	1.082443
C25	H44	1.082825
C25	C28	1.383356
C26	C27	1.394583
C26	C29	1.496493
C26	C28	1.394464
C27	H45	1.083382
C28	H46	1.083409
C29	H47	1.092639
C29	H48	1.089993
C29	H49	1.089257

Solvation input


CPCM Dielectric	-0.03249431Eh
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	-2106.09358221	Eh
Nuclear Repulsion	3121.92926039	Eh
Electronic Energy	-5228.02284260	Eh
One Electron Energy	-9096.44586627	Eh
Two Electron Energy	3868.42302366	Eh
Potential Energy	-4205.80655360	Eh
Kinetic Energy	2099.71297139	Eh
Virial Ratio	2.00303880
Dispersion correction	-0.028945025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88119	-6.17864	-0.29746
y	-18.70615	17.04378	-1.66237
z	5.56391	-5.34450	0.21941
μ [Debye]			4.32860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09358221	Eh
Final Single Point Energy	-2106.12252724
CPCM Dielectric	-0.03249431	Eh
Nuclear Repulsion	3121.92926039	Eh
Dispersion correction	-0.028945025	Eh

Report data

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