Pyriproxyfen_CONF74_water

Title:	Pyriproxyfen_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348992
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_CONF74_water
O	2.505319	1.602971	0.165074
O	3.938222	-0.746377	-0.183580
O	-2.719455	-0.083268	0.622905
N	1.957851	-1.909879	-0.024660
C	3.517203	-0.046545	-1.360791
C	3.290132	1.418174	-1.000182
C	4.604706	-0.169575	-2.404964
C	1.201551	1.222292	0.182949
C	0.633072	1.052274	1.442630
C	0.428354	0.995164	-0.949782
C	-1.444839	0.400783	0.435970
C	3.019260	-1.395518	0.558933
C	-0.686072	0.653829	1.569521
C	-0.887760	0.571037	-0.821887
C	-3.753205	0.371812	-0.152300
C	3.275019	-1.512956	1.926280
C	-3.830561	1.680310	-0.615658
C	-4.772401	-0.533310	-0.420581
C	2.344269	-2.175997	2.699761
C	1.058207	-2.527584	0.738028
C	1.196845	-2.688863	2.101812
C	-4.932459	2.068405	-1.365807
C	-5.872840	-0.126997	-1.161753
C	-5.955274	1.171881	-1.645790
H	2.601070	-0.495623	-1.744783
H	4.244939	1.892987	-0.768798
H	2.869171	1.943172	-1.863698
H	4.746016	-1.209168	-2.698936
H	4.328227	0.391098	-3.298305
H	5.556168	0.223101	-2.043453
H	1.228887	1.228136	2.329292
H	0.832984	1.119166	-1.945289
H	-1.116839	0.520983	2.553773
H	-1.463051	0.372949	-1.717280
H	4.167770	-1.084366	2.360939
H	-3.047846	2.396356	-0.399676
H	-4.704150	-1.548167	-0.049254
H	2.503270	-2.279569	3.765050
H	0.187143	-2.919596	0.225891
H	0.437182	-3.199351	2.676147
H	-4.988520	3.086448	-1.728937
H	-6.663865	-0.836455	-1.367772
H	-6.809786	1.483799	-2.231444

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	1.417005
O1	C8	1.358325
O2	C12	1.348036
O2	C5	1.432776
O3	C11	1.376189
O3	C15	1.369920
N4	C12	1.315955
N4	C20	1.331395
C5	H25	1.090147
C5	C6	1.525451
C5	C7	1.512646
C6	H26	1.091166
C6	H27	1.094756
C7	H29	1.090345
C7	H30	1.090947
C7	H28	1.089560
C8	C9	1.392433
C8	C10	1.390144
C9	C13	1.383835
C9	H31	1.082632
C10	H32	1.081728
C10	C14	1.388667
C11	C14	1.386192
C11	C13	1.387335
C12	C16	1.396009
C13	H33	1.082571
C14	H34	1.082556
C15	C18	1.389238
C15	C17	1.390270
C16	H35	1.081491
C16	C19	1.379925
C17	H36	1.082595
C17	C22	1.388352
C18	H37	1.082810
C18	C23	1.387585
C19	H38	1.082058
C19	C21	1.391818
C20	C21	1.380267
C20	H39	1.083840
C21	H40	1.080531
C22	H41	1.082321
C22	C24	1.388631
C23	H42	1.082356
C23	C24	1.388586
C24	H43	1.081885

Solvation input


CPCM Dielectric	-0.03019151Eh
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	-1054.06424317	Eh
Nuclear Repulsion	1992.34389563	Eh
Electronic Energy	-3046.40813880	Eh
One Electron Energy	-5392.54995312	Eh
Two Electron Energy	2346.14181433	Eh
Potential Energy	-2103.53067494	Eh
Kinetic Energy	1049.46643177	Eh
Virial Ratio	2.00438109
Dispersion correction	-0.022650132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61172	-4.53116	0.08056
y	1.47225	-1.12544	0.34680
z	-7.35680	6.77210	-0.58469
μ [Debye]			1.74003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06424317	Eh
Final Single Point Energy	-1054.0868933
CPCM Dielectric	-0.03019151	Eh
Nuclear Repulsion	1992.34389563	Eh
Dispersion correction	-0.022650132	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License