Pyriproxyfen_CONF309_gas

Title:	Pyriproxyfen_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349304
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_CONF309_gas
O	2.104040	1.538404	0.968146
O	3.540529	-0.857932	0.540940
O	-3.059787	2.420657	-0.714958
N	2.845066	-2.590415	-0.792365
C	3.327897	0.043060	-0.539981
C	3.196603	1.419428	0.093961
C	4.487682	0.018016	-1.520855
C	0.859817	1.717773	0.476885
C	-0.157068	1.814329	1.428406
C	0.533994	1.831697	-0.869751
C	-1.783567	2.145161	-0.304562
C	3.267655	-2.153986	0.373476
C	-1.464306	2.031898	1.044748
C	-0.786630	2.038311	-1.253419
C	-4.072639	1.577616	-0.376601
C	3.457098	-2.987721	1.482608
C	-3.882146	0.231701	-0.085667
C	-5.352375	2.120471	-0.367417
C	3.184422	-4.327791	1.328900
C	2.582592	-3.888018	-0.921998
C	2.734722	-4.802874	0.098358
C	-4.980716	-0.559670	0.218644
C	-6.438295	1.316085	-0.066252
C	-6.260443	-0.027477	0.233226
H	2.407501	-0.230406	-1.063766
H	4.082005	1.622480	0.700067
H	3.168480	2.182192	-0.693210
H	4.596192	-0.967895	-1.967541
H	4.315864	0.728212	-2.331075
H	5.426606	0.283942	-1.032618
H	0.096449	1.729984	2.476955
H	1.283582	1.760121	-1.645528
H	-2.238651	2.118015	1.796488
H	-1.035001	2.123676	-2.303057
H	3.802670	-2.578079	2.421318
H	-2.891134	-0.202433	-0.098641
H	-5.485454	3.169306	-0.598256
H	3.317843	-5.004629	2.162654
H	2.233811	-4.203478	-1.898783
H	2.512154	-5.848371	-0.058626
H	-4.826950	-1.607154	0.443006
H	-7.430845	1.747031	-0.059774
H	-7.110043	-0.651883	0.473567

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	1.404296
O1	C8	1.349667
O2	C5	1.423162
O2	C12	1.335013
O3	C11	1.368598
O3	C15	1.360541
N4	C12	1.314624
N4	C20	1.330215
C5	C6	1.521022
C5	H25	1.093738
C5	C7	1.519158
C6	H26	1.092031
C6	H27	1.096466
C7	H28	1.087807
C7	H29	1.091034
C7	H30	1.091178
C8	C9	1.395984
C8	C10	1.390168
C9	C13	1.379638
C9	H31	1.082054
C10	H32	1.081127
C10	C14	1.390661
C11	C13	1.391184
C11	C14	1.380446
C12	C16	1.400420
C13	H33	1.082654
C14	H34	1.081996
C15	C17	1.390114
C15	C18	1.390144
C16	H35	1.080927
C16	C19	1.376142
C17	H36	1.082010
C17	C22	1.387706
C18	H37	1.082151
C18	C23	1.384543
C19	H38	1.082154
C19	C21	1.393617
C20	C21	1.378851
C20	H39	1.084100
C21	H40	1.080391
C22	C24	1.386053
C22	H41	1.082222
C23	H42	1.082087
C23	C24	1.387976
C24	H43	1.081419

Total SCF energy

	Value	Units
Total Energy	-1054.05579161	Eh
Nuclear Repulsion	1880.06671083	Eh
Electronic Energy	-2934.12250244	Eh
One Electron Energy	-5166.20051707	Eh
Two Electron Energy	2232.07801463	Eh
Potential Energy	-2103.58169371	Eh
Kinetic Energy	1049.52590210	Eh
Virial Ratio	2.00431613
Dispersion correction	-0.017999483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06942	-5.46414	0.60528
y	-3.79253	3.15712	-0.63542
z	-3.28829	3.27411	-0.01419
μ [Debye]			2.23087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05579161	Eh
Final Single Point Energy	-1054.07379109
Nuclear Repulsion	1880.06671083	Eh
Dispersion correction	-0.017999483	Eh

Report data

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