Pyriproxyfen_CONF67_water

Title:	Pyriproxyfen_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348996
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_CONF67_water
O	2.671845	1.321557	0.403295
O	3.660503	-1.116206	-0.615150
O	-2.817423	1.562200	0.823108
N	1.513723	-1.760229	-0.080860
C	3.213011	-0.097907	-1.518855
C	3.365311	1.250930	-0.830201
C	4.071618	-0.159471	-2.761819
C	1.315291	1.386290	0.415785
C	0.701152	1.090181	1.629689
C	0.530272	1.731518	-0.679761
C	-1.454606	1.472074	0.650778
C	2.783648	-1.663071	0.249233
C	-0.677232	1.126184	1.745909
C	-0.851749	1.778924	-0.558192
C	-3.653610	0.907272	-0.041704
C	3.302677	-2.142577	1.454506
C	-4.897602	1.486630	-0.260503
C	-3.320859	-0.300160	-0.644773
C	2.425626	-2.717062	2.350174
C	0.676520	-2.301746	0.802652
C	1.072432	-2.792972	2.029277
C	-5.813908	0.851990	-1.085324
C	-4.246413	-0.918631	-1.475203
C	-5.492640	-0.350487	-1.701161
H	2.171876	-0.277981	-1.790617
H	4.414177	1.415477	-0.577771
H	3.070575	2.053139	-1.513030
H	3.984535	-1.131048	-3.247022
H	3.742132	0.596048	-3.474510
H	5.123283	0.024090	-2.537419
H	1.306316	0.809672	2.482594
H	0.967534	1.972771	-1.638949
H	-1.147012	0.884998	2.690885
H	-1.447762	2.059913	-1.417518
H	4.358235	-2.052482	1.673054
H	-5.143897	2.427288	0.215697
H	-2.357444	-0.763761	-0.471742
H	2.790068	-3.093122	3.296992
H	-0.365046	-2.344550	0.504875
H	0.351102	-3.221169	2.710225
H	-6.781219	1.307758	-1.251775
H	-3.986850	-1.858535	-1.944687
H	-6.206548	-0.840278	-2.349649

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	1.416826
O1	C8	1.358155
O2	C12	1.347254
O2	C5	1.433131
O3	C15	1.369686
O3	C11	1.376623
N4	C12	1.315717
N4	C20	1.332195
C5	C7	1.511938
C5	C6	1.522104
C5	H25	1.090983
C6	H26	1.091291
C6	H27	1.093921
C7	H29	1.089632
C7	H30	1.090894
C7	H28	1.089480
C8	C9	1.392268
C8	C10	1.391279
C9	H31	1.082754
C9	C13	1.383743
C10	C14	1.388167
C10	H32	1.081408
C11	C13	1.386817
C11	C14	1.385353
C12	C16	1.397140
C13	H33	1.082517
C14	H34	1.082879
C15	C17	1.389620
C15	C18	1.390075
C16	H35	1.081704
C16	C19	1.378939
C17	H36	1.082712
C17	C22	1.386620
C18	H37	1.083067
C18	C23	1.388802
C19	H38	1.081990
C19	C21	1.392793
C20	H39	1.084142
C20	C21	1.379369
C21	H40	1.080444
C22	C24	1.388675
C22	H41	1.082183
C23	C24	1.388138
C23	H42	1.082224
C24	H43	1.081710

Solvation input


CPCM Dielectric	-0.03033936Eh
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	-1054.06532414	Eh
Nuclear Repulsion	1991.22358576	Eh
Electronic Energy	-3045.28890990	Eh
One Electron Energy	-5390.04533592	Eh
Two Electron Energy	2344.75642602	Eh
Potential Energy	-2103.54189949	Eh
Kinetic Energy	1049.47657535	Eh
Virial Ratio	2.00437242
Dispersion correction	-0.022312891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66989	-4.27033	0.39955
y	-1.73544	1.52546	-0.20998
z	-7.94079	7.35611	-0.58468
μ [Debye]			1.87747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06532414	Eh
Final Single Point Energy	-1054.08763703
CPCM Dielectric	-0.03033936	Eh
Nuclear Repulsion	1991.22358576	Eh
Dispersion correction	-0.022312891	Eh

Report data

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