pyrazoxyfen_CONF238_water

Title:	pyrazoxyfen_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376662
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_CONF238_water
Cl	2.333945	-0.875023	-2.647809
Cl	2.484632	3.672976	0.165459
O	-1.362545	-0.746752	0.261840
O	2.385731	-2.954164	-0.273698
O	-0.757169	1.756568	-2.000499
N	-2.035912	-2.929220	0.651095
N	-1.541480	-4.176003	0.764627
C	0.119977	-2.739452	0.271723
C	-1.083517	-2.043756	0.370374
C	-0.253674	-4.087928	0.528552
C	1.434395	-2.228004	-0.036446
C	1.634657	-0.743823	-0.029820
C	0.609008	-5.295395	0.564206
C	-3.437105	-2.653552	0.878133
C	-1.550193	-0.255154	-1.068196
C	-1.344312	1.243478	-1.070941
C	2.109908	-0.056780	-1.141141
C	1.414628	-0.028003	1.142006
C	-1.887612	2.053290	0.042410
C	2.367006	1.303826	-1.097057
C	1.675166	1.328669	1.218727
C	2.155200	1.978069	0.093406
C	-1.297573	3.288572	0.314639
C	-2.992959	1.640652	0.787745
C	-1.787880	4.087218	1.332596
C	-3.497711	2.456251	1.788815
C	-2.891195	3.673082	2.069252
H	1.424836	-5.182698	1.278228
H	0.023848	-6.166837	0.852437
H	1.056399	-5.494920	-0.409527
H	-3.589947	-2.172057	1.842198
H	-3.833268	-2.017256	0.090098
H	-3.972414	-3.597227	0.864009
H	-0.841420	-0.712840	-1.761654
H	-2.563471	-0.485058	-1.417878
H	1.044467	-0.543430	2.019081
H	2.724365	1.824434	-1.974581
H	1.505780	1.865481	2.141409
H	-0.444304	3.620659	-0.261295
H	-3.487379	0.700524	0.579951
H	-1.313868	5.035125	1.549317
H	-4.364566	2.138544	2.352488
H	-3.280064	4.300898	2.860152

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	1.729093
Cl2	C22	1.728128
O3	C15	1.430341
O3	C9	1.331111
O4	C11	1.220097
O5	C16	1.213292
N6	C14	1.445988
N6	N7	1.346039
N6	C9	1.330379
N7	C10	1.312224
C8	C10	1.422661
C8	C11	1.443690
C8	C9	1.393601
C10	C13	1.484408
C11	C12	1.497645
C12	C17	1.390297
C12	C18	1.390679
C13	H28	1.090002
C13	H29	1.088531
C13	H30	1.090011
C14	H31	1.088402
C14	H33	1.085024
C14	H32	1.087574
C15	H34	1.092117
C15	H35	1.096296
C15	C16	1.512710
C16	C19	1.480041
C17	C20	1.385385
C18	H36	1.082564
C18	C21	1.383591
C19	C24	1.395560
C19	C23	1.395771
C20	C22	1.384438
C20	H37	1.081104
C21	C22	1.385099
C21	H38	1.080833
C23	C25	1.383645
C23	H39	1.081688
C24	H40	1.082345
C24	C26	1.386405
C25	H41	1.081750
C25	C27	1.389775
C26	H42	1.081713
C26	C27	1.388231
C27	H43	1.082079

Solvation input


CPCM Dielectric	-0.04883476Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44262717	Eh
Nuclear Repulsion	2843.18109713	Eh
Electronic Energy	-4870.62372430	Eh
One Electron Energy	-8433.16549634	Eh
Two Electron Energy	3562.54177204	Eh
Potential Energy	-4048.93750714	Eh
Kinetic Energy	2021.49487998	Eh
Virial Ratio	2.00294225
Dispersion correction	-0.028812289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.24842	21.70500	-3.54342
y	-10.18322	11.17068	0.98746
z	13.44595	-11.57337	1.87258
μ [Debye]			10.49164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44262717	Eh
Final Single Point Energy	-2027.47143946
CPCM Dielectric	-0.04883476	Eh
Nuclear Repulsion	2843.18109713	Eh
Dispersion correction	-0.028812289	Eh

Report data

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