pyrazoxyfen_CONF244_octanol

Title:	pyrazoxyfen_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376718
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF244_octanol
Cl	1.558962	-1.122156	-2.461327
Cl	4.712298	2.654236	-0.373506
O	-0.608811	0.152913	-0.243547
O	1.927499	-3.245544	0.905052
O	-1.685430	1.081713	2.893925
N	-2.061368	-1.640515	-0.479131
N	-2.098229	-2.981257	-0.381706
C	-0.040149	-2.240473	0.137441
C	-0.858184	-1.154729	-0.174609
C	-0.903052	-3.361588	-0.000951
C	1.374372	-2.267200	0.435043
C	2.191441	-1.036761	0.179287
C	-0.595264	-4.801445	0.192306
C	-3.255183	-0.923818	-0.861490
C	-0.330970	0.836469	0.978201
C	-1.592136	1.280927	1.702585
C	2.321665	-0.438108	-1.068692
C	2.895046	-0.487366	1.247347
C	-2.666184	1.966001	0.947501
C	3.100018	0.693545	-1.251044
C	3.667494	0.650192	1.096887
C	3.756171	1.232710	-0.157087
C	-2.420335	2.627695	-0.255432
C	-3.957020	1.964077	1.478458
C	-3.452062	3.280849	-0.911859
C	-4.988762	2.597978	0.809077
C	-4.736418	3.260534	-0.385939
H	0.253515	-5.116872	-0.414739
H	-0.349108	-5.022888	1.231122
H	-1.456853	-5.405946	-0.087696
H	-2.996487	0.010568	-1.350048
H	-3.811279	-1.541314	-1.561837
H	-3.881351	-0.716710	0.005130
H	0.251424	0.219249	1.662859
H	0.269687	1.710545	0.716192
H	2.816994	-0.946031	2.224948
H	3.197497	1.139359	-2.231318
H	4.190562	1.071222	1.944301
H	-1.426867	2.659007	-0.683301
H	-4.157478	1.449456	2.409467
H	-3.253259	3.803911	-1.837894
H	-5.989830	2.578571	1.219486
H	-5.542015	3.762143	-0.906517

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	C17	1.728893
Cl2	C22	1.726775
O3	C9	1.332992
O3	C15	1.427275
O4	C11	1.218202
O5	C16	1.211479
N6	C9	1.332807
N6	N7	1.344782
N6	C14	1.443969
N7	C10	1.310753
C8	C9	1.394775
C8	C11	1.445735
C8	C10	1.421497
C10	C13	1.485015
C11	C12	1.498997
C12	C17	1.390250
C12	C18	1.391994
C13	H28	1.090148
C13	H29	1.090307
C13	H30	1.089109
C14	H31	1.085675
C14	H32	1.086752
C14	H33	1.089041
C15	H35	1.092450
C15	H34	1.090367
C15	C16	1.520794
C16	C19	1.480897
C17	C20	1.385541
C18	H36	1.082668
C18	C21	1.383240
C19	C23	1.394750
C19	C24	1.395771
C20	H37	1.081291
C20	C22	1.384911
C21	H38	1.081192
C21	C22	1.385511
C23	C25	1.386350
C23	H39	1.082142
C24	H40	1.082495
C24	C26	1.383616
C25	H41	1.081969
C25	C27	1.388011
C26	H42	1.082104
C26	C27	1.389504
C27	H43	1.082405

Solvation input


CPCM Dielectric	-0.03578164Eh
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	-2027.44923084	Eh
Nuclear Repulsion	2782.95256177	Eh
Electronic Energy	-4810.40179261	Eh
One Electron Energy	-8311.89024160	Eh
Two Electron Energy	3501.48844898	Eh
Potential Energy	-4048.94786695	Eh
Kinetic Energy	2021.49863611	Eh
Virial Ratio	2.00294366
Dispersion correction	-0.026747893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.28929	27.84858	-1.44071
y	-2.47438	5.05505	2.58067
z	6.15968	-7.16220	-1.00252
μ [Debye]			7.93292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44923084	Eh
Final Single Point Energy	-2027.47597873
CPCM Dielectric	-0.03578164	Eh
Nuclear Repulsion	2782.95256177	Eh
Dispersion correction	-0.026747893	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License