Pyriproxyfen_CONF54_water

Title:	Pyriproxyfen_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349005
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_CONF54_water
O	2.304071	1.241956	1.042611
O	4.085929	-0.724101	0.167189
O	-2.592202	0.309139	-1.308955
N	2.233653	-1.753737	-0.733358
C	3.922653	0.458936	-0.625551
C	3.455609	1.583204	0.289036
C	5.253682	0.800328	-1.257220
C	1.112198	1.066835	0.415329
C	0.151647	0.344017	1.121788
C	0.807488	1.554762	-0.849510
C	-1.388463	0.587653	-0.698967
C	3.050637	-1.579991	0.284849
C	-1.091536	0.100941	0.568736
C	-0.447245	1.318831	-1.399769
C	-3.754124	0.604314	-0.644444
C	2.934413	-2.275145	1.490559
C	-3.864079	1.676230	0.233922
C	-4.853875	-0.199477	-0.918339
C	1.890975	-3.168676	1.620143
C	1.220985	-2.605533	-0.585998
C	0.999628	-3.337362	0.563618
C	-5.084514	1.928535	0.845976
C	-6.068838	0.071307	-0.305827
C	-6.190340	1.131171	0.583596
H	3.191202	0.272621	-1.413117
H	4.225534	1.797356	1.032008
H	3.306831	2.497138	-0.294156
H	5.585666	0.000479	-1.918605
H	5.157003	1.705631	-1.856314
H	6.026002	0.973371	-0.506414
H	0.389005	-0.046636	2.103608
H	1.525057	2.121604	-1.427669
H	-1.819405	-0.477769	1.124231
H	-0.678748	1.701250	-2.385934
H	3.638874	-2.107889	2.294868
H	-3.015293	2.315082	0.443243
H	-4.757096	-1.030491	-1.605967
H	1.764636	-3.721364	2.542262
H	0.559093	-2.709651	-1.437771
H	0.162187	-4.016882	0.631091
H	-5.166816	2.762674	1.530897
H	-6.921623	-0.559720	-0.520715
H	-7.137097	1.334415	1.066048

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	1.417873
O1	C8	1.358202
O2	C12	1.348414
O2	C5	1.433413
O3	C11	1.377913
O3	C15	1.370681
N4	C12	1.316965
N4	C20	1.331453
C5	H25	1.090868
C5	C7	1.512347
C5	C6	1.522688
C6	H27	1.094314
C6	H26	1.091170
C7	H29	1.089878
C7	H30	1.090932
C7	H28	1.089680
C8	C10	1.389510
C8	C9	1.394349
C9	C13	1.382193
C9	H31	1.083014
C10	H32	1.081889
C10	C14	1.390253
C11	C14	1.382619
C11	C13	1.390009
C12	C16	1.396597
C13	H33	1.083177
C14	H34	1.082755
C15	C17	1.390187
C15	C18	1.389443
C16	H35	1.082198
C16	C19	1.379838
C17	H36	1.082767
C17	C22	1.388427
C18	C23	1.387310
C18	H37	1.082951
C19	C21	1.392551
C19	H38	1.082464
C20	C21	1.380648
C20	H39	1.083725
C21	H40	1.080559
C22	H41	1.082441
C22	C24	1.388338
C23	H42	1.082411
C23	C24	1.388938
C24	H43	1.081858

Solvation input


CPCM Dielectric	-0.03045940Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06502087	Eh
Nuclear Repulsion	1981.80352025	Eh
Electronic Energy	-3035.86854112	Eh
One Electron Energy	-5371.43017405	Eh
Two Electron Energy	2335.56163294	Eh
Potential Energy	-2103.52292797	Eh
Kinetic Energy	1049.45790710	Eh
Virial Ratio	2.00438999
Dispersion correction	-0.022273462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57872	-5.43797	0.14075
y	3.07209	-2.71573	0.35636
z	-0.36276	0.79748	0.43473
μ [Debye]			1.47290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06502087	Eh
Final Single Point Energy	-1054.08729433
CPCM Dielectric	-0.0304594	Eh
Nuclear Repulsion	1981.80352025	Eh
Dispersion correction	-0.022273462	Eh

Report data

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