pyrazoxyfen_CONF157_octanol

Title:	pyrazoxyfen_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376746
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_CONF157_octanol
Cl	2.428709	-2.137667	-1.234197
Cl	2.944340	3.117368	-2.146140
O	-0.986383	-1.473135	-1.196917
O	1.556734	-1.359975	2.530608
O	-2.610584	-0.241403	0.628075
N	-1.680888	-3.241983	0.039205
N	-1.431621	-3.954750	1.152836
C	-0.017509	-2.201516	1.026918
C	-0.872792	-2.190092	-0.081975
C	-0.449086	-3.344637	1.764919
C	1.045755	-1.312572	1.423552
C	1.525972	-0.248675	0.486109
C	0.080058	-3.886214	3.043503
C	-2.768003	-3.600781	-0.839898
C	-1.157788	-0.069368	-1.236809
C	-1.983695	0.492549	-0.101706
C	2.162216	-0.508392	-0.721292
C	1.383902	1.076855	0.885982
C	-1.969004	1.963522	0.080079
C	2.615663	0.518395	-1.535275
C	1.810271	2.121182	0.085407
C	2.417940	1.827504	-1.124648
C	-2.425584	2.491492	1.288493
C	-1.490815	2.825715	-0.907266
C	-2.386763	3.857244	1.511226
C	-1.469897	4.193839	-0.687975
C	-1.910733	4.710198	0.523168
H	-0.429074	-4.819053	3.284218
H	1.150207	-4.088645	2.985384
H	-0.073026	-3.193125	3.871297
H	-3.478545	-2.780065	-0.929707
H	-2.406033	-3.872873	-1.830141
H	-3.274863	-4.456989	-0.405482
H	-0.195677	0.436260	-1.303342
H	-1.681459	0.134229	-2.175531
H	0.906160	1.299395	1.831590
H	3.112473	0.299132	-2.470642
H	1.666935	3.144494	0.403391
H	-2.793458	1.832374	2.064076
H	-1.134214	2.446042	-1.856358
H	-2.726806	4.257947	2.457304
H	-1.103017	4.855774	-1.461215
H	-1.881637	5.777961	0.698549

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	1.728765
Cl2	C22	1.727510
O3	C9	1.330423
O3	C15	1.414755
O4	C11	1.220213
O5	C16	1.210064
N6	N7	1.345491
N6	C14	1.443391
N6	C9	1.331983
N7	C10	1.308533
C8	C11	1.441551
C8	C9	1.400458
C8	C10	1.427456
C10	C13	1.485960
C11	C12	1.497092
C12	C17	1.389272
C12	C18	1.391802
C13	H29	1.090676
C13	H30	1.090436
C13	H28	1.089655
C14	H33	1.085687
C14	H32	1.088870
C14	H31	1.089271
C15	H35	1.094021
C15	C16	1.512062
C15	H34	1.088919
C16	C19	1.482236
C17	C20	1.386533
C18	C21	1.383232
C18	H36	1.082560
C19	C24	1.395311
C19	C23	1.395522
C20	H37	1.081577
C20	C22	1.386173
C21	H38	1.081123
C21	C22	1.385547
C23	H39	1.082265
C23	C25	1.384339
C24	C26	1.385745
C24	H40	1.082632
C25	C27	1.389386
C25	H41	1.082246
C26	C27	1.388463
C26	H42	1.081970
C27	H43	1.082461

Solvation input


CPCM Dielectric	-0.03666367Eh
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	-2027.44854611	Eh
Nuclear Repulsion	2853.38531859	Eh
Electronic Energy	-4880.83386470	Eh
One Electron Energy	-8453.54507658	Eh
Two Electron Energy	3572.71121188	Eh
Potential Energy	-4048.92843052	Eh
Kinetic Energy	2021.47988441	Eh
Virial Ratio	2.00295262
Dispersion correction	-0.028657536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.61748	20.54954	-1.06795
y	0.07924	2.64188	2.72112
z	9.65977	-11.92064	-2.26087
μ [Debye]			9.39316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44854611	Eh
Final Single Point Energy	-2027.47720364
CPCM Dielectric	-0.03666367	Eh
Nuclear Repulsion	2853.38531859	Eh
Dispersion correction	-0.028657536	Eh

Report data

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