Pyriproxyfen_CONF85_gas

Title:	Pyriproxyfen_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF85_gas
O	2.591047	1.622339	-1.195310
O	3.295327	-0.258578	0.817875
O	-2.340970	0.613069	1.040311
N	2.552158	-2.145424	-0.260068
C	4.188110	0.030959	-0.252491
C	3.438178	0.530355	-1.486742
C	5.165333	1.057226	0.285966
C	1.358155	1.345005	-0.690838
C	0.498851	0.414166	-1.266074
C	0.937424	2.053420	0.426707
C	-1.153510	0.874711	0.412597
C	2.436731	-1.279040	0.722177
C	-0.745206	0.169266	-0.709540
C	-0.317764	1.830305	0.968824
C	-3.486250	0.517808	0.309984
C	1.438699	-1.349828	1.700177
C	-3.723509	1.284493	-0.825391
C	-4.455327	-0.362072	0.774389
C	0.523434	-2.371718	1.605718
C	1.662836	-3.133397	-0.330585
C	0.627983	-3.294153	0.566045
C	-4.932014	1.155773	-1.492835
C	-5.661255	-0.473839	0.101450
C	-5.905213	0.278591	-1.038109
H	4.727356	-0.875863	-0.548761
H	4.171013	0.888044	-2.213425
H	2.898208	-0.294949	-1.954600
H	5.671744	0.683503	1.175149
H	5.925780	1.276925	-0.463466
H	4.663773	1.990018	0.541357
H	0.792730	-0.142864	-2.145619
H	1.603308	2.779102	0.874514
H	-1.390212	-0.578834	-1.151756
H	-0.642046	2.381742	1.841755
H	1.384949	-0.602076	2.478252
H	-2.975103	1.977768	-1.186403
H	-4.257959	-0.949797	1.661286
H	-0.276096	-2.448908	2.330633
H	1.790100	-3.825143	-1.155730
H	-0.074977	-4.107520	0.457446
H	-5.112634	1.754323	-2.376107
H	-6.411803	-1.161677	0.468275
H	-6.844905	0.184885	-1.565161

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.412442
O1	C8	1.360672
O2	C5	1.423579
O2	C12	1.337044
O3	C15	1.361660
O3	C11	1.368409
N4	C12	1.314819
N4	C20	1.331149
C5	C7	1.515957
C5	C6	1.528126
C5	H25	1.095850
C6	H26	1.092271
C6	H27	1.091598
C7	H30	1.089444
C7	H28	1.089389
C7	H29	1.090044
C8	C10	1.388443
C8	C9	1.391316
C9	C13	1.384696
C9	H31	1.081779
C10	H32	1.081918
C10	C14	1.385340
C11	C14	1.386009
C11	C13	1.386923
C12	C16	1.399129
C13	H33	1.082239
C14	H34	1.082243
C15	C17	1.390386
C15	C18	1.388874
C16	H35	1.080473
C16	C19	1.375097
C17	H36	1.082161
C17	C22	1.386555
C18	H37	1.082110
C18	C23	1.385497
C19	C21	1.393821
C19	H38	1.081993
C20	C21	1.378662
C20	H39	1.084238
C21	H40	1.080515
C22	C24	1.386845
C22	H41	1.082153
C23	C24	1.387177
C23	H42	1.082129
C24	H43	1.081474

Total SCF energy

	Value	Units
Total Energy	-1054.05176237	Eh
Nuclear Repulsion	2022.43994665	Eh
Electronic Energy	-3076.49170901	Eh
One Electron Energy	-5451.25793602	Eh
Two Electron Energy	2374.76622701	Eh
Potential Energy	-2103.59265412	Eh
Kinetic Energy	1049.54089175	Eh
Virial Ratio	2.00429795
Dispersion correction	-0.023659250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31531	-5.31504	0.00026
y	-0.53296	0.07872	-0.45424
z	-2.81955	2.59837	-0.22117
μ [Debye]			1.28417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05176237	Eh
Final Single Point Energy	-1054.07542162
Nuclear Repulsion	2022.43994665	Eh
Dispersion correction	-0.023659250	Eh

Report data

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