Pyriproxyfen_CONF431_octanol

Title:	Pyriproxyfen_CONF431_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349158
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_CONF431_octanol
O	1.846833	0.893998	0.189880
O	4.023672	-0.870296	0.496556
O	-3.373340	2.621895	0.305845
N	3.560321	-2.723626	-0.784273
C	3.874340	-0.024837	-0.647879
C	2.410997	0.248846	-0.934713
C	4.673803	1.231211	-0.365231
C	0.552866	1.270454	0.145799
C	-0.278329	1.103506	-0.958630
C	0.043051	1.869942	1.296872
C	-2.095469	2.125892	0.239523
C	3.873661	-2.194632	0.378568
C	-1.596416	1.538936	-0.910871
C	-1.274245	2.287827	1.346532
C	-4.432531	1.834125	-0.037936
C	4.073643	-2.952809	1.538507
C	-4.429070	0.451034	0.104357
C	-5.565402	2.489939	-0.505334
C	3.938279	-4.319757	1.442571
C	3.433728	-4.048944	-0.859910
C	3.611680	-4.893773	0.214605
C	-5.567377	-0.268402	-0.233422
C	-6.696999	1.757854	-0.829978
C	-6.704061	0.375238	-0.701807
H	4.280529	-0.519214	-1.534220
H	2.351688	0.882078	-1.827897
H	1.878735	-0.682559	-1.153482
H	4.329425	1.752530	0.527825
H	5.729633	0.993609	-0.234706
H	4.592948	1.917384	-1.208671
H	0.077930	0.646109	-1.871337
H	0.685011	2.002936	2.158733
H	-2.224560	1.413927	-1.784144
H	-1.661139	2.749579	2.246244
H	4.329125	-2.471901	2.473325
H	-3.556419	-0.069473	0.477613
H	-5.557881	3.567723	-0.610429
H	4.088307	-4.940151	2.316742
H	3.176902	-4.446934	-1.835162
H	3.497670	-5.962634	0.100963
H	-5.560994	-1.345124	-0.122074
H	-7.575848	2.274941	-1.193225
H	-7.586490	-0.193917	-0.962524

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	1.413935
O1	C8	1.348337
O2	C5	1.430676
O2	C12	1.338017
O3	C11	1.372360
O3	C15	1.364057
N4	C12	1.315377
N4	C20	1.333497
C5	C7	1.515483
C5	C6	1.516097
C5	H25	1.093160
C6	H26	1.096484
C6	H27	1.094842
C7	H29	1.090077
C7	H28	1.089917
C7	H30	1.090304
C8	C9	1.392308
C8	C10	1.394369
C9	C13	1.388969
C9	H31	1.081280
C10	H32	1.082869
C10	C14	1.382882
C11	C13	1.384550
C11	C14	1.387840
C12	C16	1.400101
C13	H33	1.082958
C14	H34	1.082767
C15	C18	1.389946
C15	C17	1.390396
C16	C19	1.376980
C16	H35	1.081863
C17	C22	1.388318
C17	H36	1.082482
C18	H37	1.082922
C18	C23	1.386309
C19	H38	1.082392
C19	C21	1.394296
C20	H39	1.084192
C20	C21	1.378400
C21	H40	1.080915
C22	H41	1.082483
C22	C24	1.387699
C23	H42	1.082452
C23	C24	1.388562
C24	H43	1.081939

Solvation input


CPCM Dielectric	-0.02377874Eh
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	-1054.07829876	Eh
Nuclear Repulsion	1847.91570726	Eh
Electronic Energy	-2901.99400602	Eh
One Electron Energy	-5102.99558319	Eh
Two Electron Energy	2201.00157718	Eh
Potential Energy	-2103.56744234	Eh
Kinetic Energy	1049.48914358	Eh
Virial Ratio	2.00437275
Dispersion correction	-0.017394541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17826	-4.69507	0.48320
y	-2.27363	1.15568	-1.11795
z	-3.63624	3.07369	-0.56255
μ [Debye]			3.40995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07829876	Eh
Final Single Point Energy	-1054.0956933
CPCM Dielectric	-0.02377874	Eh
Nuclear Repulsion	1847.91570726	Eh
Dispersion correction	-0.017394541	Eh

Report data

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