benzofenap_CONF292_octanol

Title:	benzofenap_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377348
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_CONF292_octanol
Cl	-0.876462	1.039052	-1.716513
Cl	-3.285952	5.770281	-0.694216
O	2.342114	-1.150968	1.053163
O	0.097700	0.760660	2.037231
O	2.482089	-3.685180	0.394870
N	3.528913	0.221855	-0.343195
N	3.505328	1.445535	-0.905213
C	1.632285	1.128365	0.302765
C	2.446261	-0.003642	0.400235
C	2.368845	1.995522	-0.555025
C	0.404832	1.369519	1.025880
C	-0.510592	2.453531	0.545061
C	2.036994	3.364388	-1.034895
C	1.111856	-1.851290	1.041778
C	4.676332	-0.636103	-0.519792
C	-1.150220	2.406954	-0.685888
C	-2.029877	3.398361	-1.129525
C	-0.780138	3.520848	1.392256
C	1.375911	-3.306537	0.707687
C	0.222713	-4.233127	0.789186
C	-2.235052	4.464491	-0.253279
C	-1.629963	4.532372	0.992953
C	-2.690391	3.286753	-2.467668
C	-1.073748	-3.793462	1.068797
C	0.434923	-5.596869	0.586537
C	-1.910135	-6.059481	0.950221
C	-2.119932	-4.694752	1.145595
C	-0.615305	-6.493166	0.670035
C	-3.052433	-7.023373	1.030035
H	2.909328	3.804011	-1.517291
H	1.228994	3.352010	-1.767224
H	1.731844	4.023393	-0.222693
H	0.639888	-1.776565	2.022863
H	0.417723	-1.443626	0.300544
H	5.414165	-0.469473	0.264609
H	4.372401	-1.679026	-0.506194
H	5.124501	-0.413016	-1.483877
H	-0.306199	3.570531	2.363991
H	-1.825709	5.368739	1.649728
H	-3.352578	4.122636	-2.670992
H	-1.948701	3.252052	-3.266817
H	-3.283107	2.373689	-2.536117
H	-1.287593	-2.744402	1.229675
H	1.430248	-5.963026	0.370580
H	-3.117238	-4.331959	1.364318
H	-0.426789	-7.549130	0.518344
H	-3.638654	-6.870050	1.937075
H	-3.733218	-6.892533	0.186281
H	-2.709499	-8.057133	1.020420

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	1.734441
Cl2	C21	1.733177
O3	C14	1.415668
O3	C9	1.324205
O4	C11	1.219783
O5	C19	1.210312
N6	C9	1.332544
N6	N7	1.346779
N6	C15	1.443554
N7	C10	1.310233
C8	C9	1.397676
C8	C11	1.444885
C8	C10	1.424881
C10	C13	1.488017
C11	C12	1.498089
C12	C16	1.387995
C12	C18	1.389086
C13	H31	1.090561
C13	H30	1.089468
C13	H32	1.089530
C14	C19	1.516274
C14	H33	1.091268
C14	H34	1.094275
C15	H37	1.086316
C15	H36	1.086392
C15	H35	1.089701
C16	C17	1.397676
C17	C23	1.496450
C17	C21	1.395184
C18	H38	1.082292
C18	C22	1.380154
C19	C20	1.481579
C20	C25	1.394952
C20	C24	1.397247
C21	C22	1.387024
C22	H39	1.081286
C23	H42	1.090726
C23	H41	1.090847
C23	H40	1.085602
C24	C27	1.383012
C24	H43	1.082653
C25	H44	1.082303
C25	C28	1.383221
C26	C29	1.496764
C26	C28	1.393977
C26	C27	1.394515
C27	H45	1.083549
C28	H46	1.083332
C29	H47	1.090818
C29	H48	1.092020
C29	H49	1.089200

Solvation input


CPCM Dielectric	-0.03302896Eh
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	-2106.09600146	Eh
Nuclear Repulsion	2990.08336551	Eh
Electronic Energy	-5096.17936697	Eh
One Electron Energy	-8831.28831161	Eh
Two Electron Energy	3735.10894464	Eh
Potential Energy	-4205.78428021	Eh
Kinetic Energy	2099.68827875	Eh
Virial Ratio	2.00305175
Dispersion correction	-0.026464976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84883	-5.46309	-1.61426
y	-27.86637	27.33226	-0.53410
z	1.67977	-2.01200	-0.33222
μ [Debye]			4.40360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09600146	Eh
Final Single Point Energy	-2106.12246643
CPCM Dielectric	-0.03302896	Eh
Nuclear Repulsion	2990.08336551	Eh
Dispersion correction	-0.026464976	Eh

Report data

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