benzofenap_CONF291_octanol

Title:	benzofenap_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377349
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_CONF291_octanol
Cl	-0.906736	1.141837	-1.728652
Cl	-3.257163	5.847913	-0.476083
O	2.296568	-1.200877	1.022506
O	0.026109	0.662984	1.990799
O	2.480829	-3.711821	0.288233
N	3.499113	0.193214	-0.334533
N	3.490349	1.430029	-0.865900
C	1.598010	1.093605	0.306424
C	2.405434	-0.044744	0.387744
C	2.352370	1.978075	-0.517255
C	0.361883	1.319866	1.019166
C	-0.528249	2.445929	0.587432
C	2.039928	3.364113	-0.958356
C	1.078094	-1.918761	0.979283
C	4.644118	-0.666650	-0.513985
C	-1.168136	2.474521	-0.647261
C	-2.026917	3.507524	-1.028654
C	-0.772102	3.469151	1.492564
C	1.370577	-3.362573	0.620471
C	0.241332	-4.316754	0.702065
C	-2.211693	4.523488	-0.088049
C	-1.603855	4.519390	1.155169
C	-2.729184	3.558477	-2.348651
C	0.489321	-5.677907	0.507186
C	-1.063435	-3.908584	0.976217
C	-1.842472	-6.195646	0.881655
C	-0.535269	-6.598612	0.599641
C	-2.088109	-4.837408	1.060057
C	-2.939000	-7.206535	1.005898
H	2.921990	3.808386	-1.418002
H	1.238746	3.384104	-1.698023
H	1.734722	4.000580	-0.128233
H	0.593079	-1.871258	1.955679
H	0.385729	-1.506734	0.238372
H	5.112672	-0.418077	-1.461908
H	5.367546	-0.528949	0.289163
H	4.333728	-1.707422	-0.537907
H	-0.294304	3.455162	2.463515
H	-1.783142	5.321799	1.857268
H	-2.492105	4.480944	-2.879811
H	-2.458401	2.730805	-2.996475
H	-3.811653	3.531521	-2.215465
H	1.493321	-6.019574	0.291374
H	-1.305949	-2.864043	1.124880
H	-0.319744	-7.650768	0.455442
H	-3.094500	-4.497777	1.271914
H	-3.918473	-6.734506	1.069020
H	-2.946976	-7.891810	0.157325
H	-2.805904	-7.814297	1.903397

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	1.736025
Cl2	C21	1.731381
O3	C14	1.414887
O3	C9	1.323412
O4	C11	1.219963
O5	C19	1.210378
N6	C9	1.332082
N6	N7	1.346157
N6	C15	1.443124
N7	C10	1.310307
C8	C9	1.397993
C8	C11	1.444716
C8	C10	1.424708
C10	C13	1.487713
C11	C12	1.498915
C12	C16	1.390949
C12	C18	1.387700
C13	H31	1.090596
C13	H30	1.089351
C13	H32	1.089654
C14	C19	1.516208
C14	H33	1.091259
C14	H34	1.094571
C15	H35	1.086227
C15	H37	1.086334
C15	H36	1.089659
C16	C17	1.396446
C17	C23	1.496051
C17	C21	1.396804
C18	H38	1.082235
C18	C22	1.381539
C19	C20	1.480646
C20	C24	1.397216
C20	C25	1.394338
C21	C22	1.383862
C22	H39	1.081179
C23	H40	1.090542
C23	H42	1.090965
C23	H41	1.085376
C24	H43	1.082279
C24	C27	1.380591
C25	H44	1.082580
C25	C28	1.385532
C26	C29	1.496565
C26	C27	1.396672
C26	C28	1.391753
C27	H45	1.083640
C28	H46	1.083077
C29	H49	1.092059
C29	H47	1.089111
C29	H48	1.090753

Solvation input


CPCM Dielectric	-0.03284599Eh
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	-2106.09601720	Eh
Nuclear Repulsion	2982.78893635	Eh
Electronic Energy	-5088.88495355	Eh
One Electron Energy	-8816.80718608	Eh
Two Electron Energy	3727.92223254	Eh
Potential Energy	-4205.79620875	Eh
Kinetic Energy	2099.70019156	Eh
Virial Ratio	2.00304607
Dispersion correction	-0.026341402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15313	-5.71035	-1.55723
y	-28.32686	27.78975	-0.53711
z	1.56957	-1.80693	-0.23736
μ [Debye]			4.23023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0960172	Eh
Final Single Point Energy	-2106.1223586
CPCM Dielectric	-0.03284599	Eh
Nuclear Repulsion	2982.78893635	Eh
Dispersion correction	-0.026341402	Eh

Report data

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