Pyriproxyfen_CONF473_octanol

Title:	Pyriproxyfen_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349147
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_CONF473_octanol
O	1.825620	0.238523	-0.396764
O	4.275654	-0.586631	0.552513
O	-3.232066	2.181869	0.551057
N	3.437943	-2.443915	-0.527438
C	4.181687	0.213697	-0.630665
C	2.946331	1.086762	-0.531425
C	5.435271	1.058334	-0.717903
C	0.607376	0.775534	-0.187704
C	-0.417293	-0.124835	0.107893
C	0.320816	2.134061	-0.250712
C	-1.986479	1.683098	0.266456
C	3.767068	-1.826199	0.585619
C	-1.703438	0.322671	0.339528
C	-0.978532	2.580374	-0.031902
C	-4.339891	1.603467	0.003259
C	3.641994	-2.412499	1.850462
C	-4.350592	1.050050	-1.272239
C	-5.499893	1.632026	0.767243
C	3.135210	-3.692158	1.919832
C	2.947998	-3.679227	-0.443613
C	2.770764	-4.351818	0.747806
C	-5.530923	0.514604	-1.769136
C	-6.673654	1.102254	0.252910
C	-6.695467	0.534262	-1.013730
H	4.107680	-0.427344	-1.510710
H	3.026725	1.762626	0.328782
H	2.871702	1.700197	-1.436734
H	5.555677	1.697279	0.158655
H	6.320771	0.430587	-0.812194
H	5.391789	1.700183	-1.598624
H	-0.198166	-1.183967	0.166594
H	1.085699	2.863949	-0.478461
H	-2.476640	-0.394895	0.583373
H	-1.194756	3.639753	-0.087689
H	3.929965	-1.872437	2.742551
H	-3.455877	1.034246	-1.881522
H	-5.481138	2.069614	1.757577
H	3.018972	-4.174313	2.882060
H	2.685940	-4.152951	-1.383192
H	2.364758	-5.353472	0.762419
H	-5.535470	0.082479	-2.761698
H	-7.573365	1.127864	0.854107
H	-7.610626	0.113581	-1.408936

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	1.411962
O1	C8	1.347667
O2	C5	1.431525
O2	C12	1.340255
O3	C11	1.371589
O3	C15	1.364517
N4	C20	1.331566
N4	C12	1.314835
C5	C6	1.515980
C5	H25	1.091279
C5	C7	1.514099
C6	H26	1.096910
C6	H27	1.096110
C7	H30	1.090656
C7	H29	1.089526
C7	H28	1.091376
C8	C9	1.395704
C8	C10	1.389850
C9	H31	1.083154
C9	C13	1.381335
C10	H32	1.081505
C10	C14	1.391179
C11	C14	1.382056
C11	C13	1.391479
C12	C16	1.399721
C13	H33	1.082683
C14	H34	1.082658
C15	C17	1.390424
C15	C18	1.389277
C16	H35	1.081858
C16	C19	1.378104
C17	H36	1.082585
C17	C22	1.388089
C18	H37	1.082865
C18	C23	1.386691
C19	H38	1.082528
C19	C21	1.393419
C20	H39	1.084388
C20	C21	1.379590
C21	H40	1.080909
C22	H41	1.082558
C22	C24	1.388232
C23	H42	1.082393
C23	C24	1.388333
C24	H43	1.081978

Solvation input


CPCM Dielectric	-0.02509590Eh
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	-1054.07702027	Eh
Nuclear Repulsion	1874.23278225	Eh
Electronic Energy	-2928.30980253	Eh
One Electron Energy	-5155.90838100	Eh
Two Electron Energy	2227.59857847	Eh
Potential Energy	-2103.56679352	Eh
Kinetic Energy	1049.48977324	Eh
Virial Ratio	2.00437093
Dispersion correction	-0.018037239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48389	-6.09151	0.39238
y	0.73408	-0.82209	-0.08801
z	-2.96055	2.84205	-0.11849
μ [Debye]			1.06559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07702027	Eh
Final Single Point Energy	-1054.09505751
CPCM Dielectric	-0.0250959	Eh
Nuclear Repulsion	1874.23278225	Eh
Dispersion correction	-0.018037239	Eh

Report data

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