Pyriproxyfen_CONF10_octanol

Title:	Pyriproxyfen_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349237
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_CONF10_octanol
O	2.429205	1.987274	-0.112986
O	3.850212	-1.382246	-0.270415
O	-3.055507	2.430844	0.070295
N	1.971805	-2.113268	0.838848
C	3.130631	-0.252674	-0.775283
C	3.137744	0.834816	0.300237
C	3.836748	0.185526	-2.040382
C	1.076293	2.001348	-0.052532
C	0.293696	0.965200	0.448578
C	0.454908	3.157376	-0.520829
C	-1.699180	2.239276	0.008129
C	3.225504	-2.294531	0.484859
C	-1.088319	1.092358	0.487850
C	-0.923989	3.272141	-0.499462
C	-3.914018	1.438414	-0.302898
C	3.970833	-3.421083	0.850859
C	-3.615773	0.507676	-1.292158
C	-5.153233	1.422510	0.326154
C	3.346550	-4.381875	1.614962
C	1.380381	-3.054429	1.575605
C	2.015552	-4.205147	1.990744
C	-4.564891	-0.444772	-1.636022
C	-6.094649	0.471142	-0.036018
C	-5.805049	-0.471660	-1.013326
H	2.105529	-0.548112	-1.014172
H	2.757211	0.456183	1.253803
H	4.164047	1.166967	0.469965
H	3.836200	-0.613982	-2.782151
H	3.326124	1.039677	-2.484324
H	4.870737	0.475531	-1.845222
H	0.732563	0.042341	0.806065
H	1.056284	3.968756	-0.912010
H	-1.676143	0.278353	0.893546
H	-1.396376	4.172533	-0.871887
H	5.000573	-3.526847	0.536479
H	-2.658649	0.517075	-1.797714
H	-5.376701	2.154593	1.092296
H	3.889917	-5.267723	1.917622
H	0.347610	-2.865987	1.845933
H	1.493147	-4.937910	2.589280
H	-4.327536	-1.169610	-2.404241
H	-7.057983	0.464949	0.457760
H	-6.538887	-1.217584	-1.288526

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	1.414546
O1	C8	1.354335
O2	C12	1.339016
O2	C5	1.431301
O3	C11	1.371199
O3	C15	1.364270
N4	C20	1.333558
N4	C12	1.315266
C5	H25	1.093245
C5	C7	1.513637
C5	C6	1.529519
C6	H27	1.091984
C6	H26	1.094284
C7	H28	1.090612
C7	H29	1.089677
C7	H30	1.091478
C8	C10	1.393493
C8	C9	1.391823
C9	C13	1.388408
C9	H31	1.082622
C10	H32	1.083057
C10	C14	1.383830
C11	C14	1.387581
C11	C13	1.385173
C12	C16	1.399497
C13	H33	1.082927
C14	H34	1.082846
C15	C18	1.389825
C15	C17	1.390632
C16	H35	1.081843
C16	C19	1.377209
C17	H36	1.082479
C17	C22	1.387885
C18	H37	1.082985
C18	C23	1.386555
C19	H38	1.082394
C19	C21	1.394274
C20	C21	1.378381
C20	H39	1.084068
C21	H40	1.080784
C22	H41	1.082538
C22	C24	1.387972
C23	H42	1.082528
C23	C24	1.388479
C24	H43	1.081969

Solvation input


CPCM Dielectric	-0.02032226Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07574585	Eh
Nuclear Repulsion	1899.18104961	Eh
Electronic Energy	-2953.25679547	Eh
One Electron Energy	-5205.19796091	Eh
Two Electron Energy	2251.94116544	Eh
Potential Energy	-2103.55843407	Eh
Kinetic Energy	1049.48268822	Eh
Virial Ratio	2.00437650
Dispersion correction	-0.019084437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.33493	-3.77491	0.56002
y	-5.16791	3.57704	-1.59087
z	-3.44131	3.61170	0.17038
μ [Debye]			4.30870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07574585	Eh
Final Single Point Energy	-1054.09483029
CPCM Dielectric	-0.02032226	Eh
Nuclear Repulsion	1899.18104961	Eh
Dispersion correction	-0.019084437	Eh

Report data

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