Pyriproxyfen_CONF160_gas

Title:	Pyriproxyfen_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349341
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_CONF160_gas
O	2.393711	1.819617	-1.172305
O	2.735209	-0.536081	0.403662
O	-2.765518	2.187091	0.715060
N	3.162442	-2.587724	-0.527229
C	3.816458	0.031061	-0.326088
C	3.536387	1.522569	-0.410146
C	5.144928	-0.238939	0.358196
C	1.158631	1.879172	-0.624033
C	0.865175	1.820294	0.733478
C	0.115295	2.047114	-1.534262
C	-1.480713	2.066660	0.254471
C	2.406421	-1.817814	0.222193
C	-0.452756	1.907190	1.163832
C	-1.192489	2.143963	-1.101993
C	-3.690401	1.258948	0.350093
C	1.245120	-2.264835	0.863804
C	-3.362207	-0.013030	-0.105486
C	-5.024040	1.631360	0.479991
C	0.897194	-3.586651	0.703278
C	2.806711	-3.861133	-0.677139
C	1.692968	-4.417028	-0.083968
C	-4.377485	-0.898899	-0.437794
C	-6.024112	0.733525	0.149068
C	-5.709240	-0.535538	-0.316918
H	3.835458	-0.385341	-1.337448
H	3.500374	1.968283	0.590268
H	4.371714	1.994185	-0.932128
H	5.346098	-1.307520	0.395650
H	5.960055	0.231342	-0.193446
H	5.155296	0.152044	1.376722
H	1.635569	1.679217	1.476565
H	0.344252	2.103895	-2.590333
H	-0.678085	1.851469	2.220923
H	-1.990506	2.276026	-1.821571
H	0.650961	-1.581066	1.454257
H	-2.328369	-0.316855	-0.204444
H	-5.264899	2.623676	0.838306
H	0.007845	-3.972862	1.183922
H	3.455746	-4.461880	-1.304071
H	1.450760	-5.459528	-0.231743
H	-4.116129	-1.886655	-0.794626
H	-7.059102	1.032895	0.250400
H	-6.493194	-1.232054	-0.580892

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	1.405287
O1	C8	1.352617
O2	C12	1.335617
O2	C5	1.422422
O3	C15	1.360169
O3	C11	1.370171
N4	C12	1.313759
N4	C20	1.330634
C5	H25	1.093892
C5	C6	1.519902
C5	C7	1.518544
C6	H27	1.092089
C6	H26	1.095804
C7	H29	1.090828
C7	H30	1.091041
C7	H28	1.087997
C8	C9	1.390115
C8	C10	1.394730
C9	H31	1.079624
C9	C13	1.389136
C10	C14	1.380773
C10	H32	1.082096
C11	C14	1.388900
C11	C13	1.381689
C12	C16	1.400040
C13	H33	1.082275
C14	H34	1.082619
C15	C18	1.390740
C15	C17	1.390393
C16	C19	1.376233
C16	H35	1.081295
C17	C22	1.387798
C17	H36	1.082092
C18	H37	1.082171
C18	C23	1.384110
C19	C21	1.393750
C19	H38	1.082183
C20	H39	1.084060
C20	C21	1.378874
C21	H40	1.080420
C22	H41	1.082265
C22	C24	1.385718
C23	H42	1.082171
C23	C24	1.388095
C24	H43	1.081388

Total SCF energy

	Value	Units
Total Energy	-1054.05466630	Eh
Nuclear Repulsion	1936.19171463	Eh
Electronic Energy	-2990.24638093	Eh
One Electron Energy	-5278.48890951	Eh
Two Electron Energy	2288.24252858	Eh
Potential Energy	-2103.58596939	Eh
Kinetic Energy	1049.53130309	Eh
Virial Ratio	2.00430989
Dispersion correction	-0.019572388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44772	-6.88573	0.56199
y	-4.77755	4.12889	-0.64866
z	0.50182	-0.37080	0.13103
μ [Debye]			2.20678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0546663	Eh
Final Single Point Energy	-1054.07423869
Nuclear Repulsion	1936.19171463	Eh
Dispersion correction	-0.019572388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License