pyrazoxyfen_CONF3_water

Title:	pyrazoxyfen_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376654
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_CONF3_water
Cl	0.569486	0.517492	1.557661
Cl	5.694214	1.382247	0.295038
O	-2.759512	-1.818247	-0.941450
O	-0.183763	-0.318306	-2.243802
O	-2.767429	-0.238680	1.217486
N	-1.680261	-3.337049	0.351716
N	-0.466800	-3.708612	0.804829
C	-0.276558	-1.854530	-0.463974
C	-1.618798	-2.251272	-0.415493
C	0.383861	-2.824059	0.348852
C	0.320231	-0.790873	-1.235314
C	1.651177	-0.261286	-0.805175
C	1.831034	-2.968206	0.662985
C	-2.870795	-4.066290	0.720518
C	-2.983760	-0.434787	-1.131640
C	-2.836472	0.346871	0.157795
C	1.863991	0.351662	0.423924
C	2.711974	-0.323730	-1.703033
C	-2.777929	1.822705	0.068251
C	3.101475	0.868524	0.771511
C	3.963264	0.165556	-1.374693
C	4.142720	0.757897	-0.134673
C	-2.531113	2.557129	1.230289
C	-2.943498	2.496713	-1.142433
C	-2.439537	3.936373	1.178373
C	-2.858343	3.879192	-1.189971
C	-2.600939	4.599621	-0.032435
H	2.179093	-2.199076	1.353115
H	2.007477	-3.934405	1.133043
H	2.451088	-2.909310	-0.230781
H	-2.601217	-4.774662	1.496869
H	-3.627357	-3.389067	1.111388
H	-3.280615	-4.612154	-0.127449
H	-2.344471	-0.042014	-1.919818
H	-4.017785	-0.347470	-1.474250
H	2.563868	-0.787100	-2.669683
H	3.246267	1.350930	1.728178
H	4.780632	0.089926	-2.077876
H	-2.403501	2.049026	2.176529
H	-3.143166	1.959839	-2.060131
H	-2.239792	4.497015	2.081584
H	-2.987184	4.392591	-2.133148
H	-2.524605	5.678186	-0.073034

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	1.728757
Cl2	C22	1.726730
O3	C15	1.414362
O3	C9	1.328672
O4	C11	1.222447
O5	C16	1.212676
N6	N7	1.347538
N6	C9	1.330902
N6	C14	1.444015
N7	C10	1.309188
C8	C10	1.427174
C8	C11	1.443083
C8	C9	1.400487
C10	C13	1.487874
C11	C12	1.495627
C12	C18	1.391164
C12	C17	1.389849
C13	H29	1.088865
C13	H28	1.090406
C13	H30	1.089382
C14	H32	1.088024
C14	H31	1.084981
C14	H33	1.088562
C15	C16	1.515033
C15	H34	1.088203
C15	H35	1.092801
C16	C19	1.479707
C17	C20	1.385399
C18	C21	1.383089
C18	H36	1.082155
C19	C23	1.396649
C19	C24	1.395513
C20	H37	1.081153
C20	C22	1.384774
C21	C22	1.385901
C21	H38	1.080868
C23	H39	1.081584
C23	C25	1.383255
C24	C26	1.385915
C24	H40	1.081790
C25	C27	1.389966
C25	H41	1.081669
C26	C27	1.387503
C26	H42	1.081555
C27	H43	1.082025

Solvation input


CPCM Dielectric	-0.03843036Eh
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	-2027.44407209	Eh
Nuclear Repulsion	2802.01995922	Eh
Electronic Energy	-4829.46403130	Eh
One Electron Energy	-8352.60911939	Eh
Two Electron Energy	3523.14508808	Eh
Potential Energy	-4048.94612736	Eh
Kinetic Energy	2021.50205528	Eh
Virial Ratio	2.00293941
Dispersion correction	-0.026234144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.93063	19.29931	-0.63132
y	-5.41166	6.44018	1.02852
z	-4.08645	3.21682	-0.86963
μ [Debye]			3.78094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44407209	Eh
Final Single Point Energy	-2027.47030623
CPCM Dielectric	-0.03843036	Eh
Nuclear Repulsion	2802.01995922	Eh
Dispersion correction	-0.026234144	Eh

Report data

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