Pyriproxyfen_CONF24_octanol

Title:	Pyriproxyfen_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349195
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_CONF24_octanol
O	2.454450	1.762621	-1.187409
O	3.327757	-0.330070	0.736492
O	-2.336562	0.396710	1.161027
N	2.496673	-1.789821	-0.840587
C	4.179875	0.315792	-0.217365
C	3.669506	1.727752	-0.455899
C	5.582840	0.332876	0.353989
C	1.279893	1.463603	-0.569389
C	0.371182	0.695499	-1.290939
C	0.936170	1.908745	0.701593
C	-1.183903	0.783984	0.529307
C	2.452145	-1.273620	0.367224
C	-0.855634	0.352396	-0.748936
C	-0.295569	1.571051	1.244649
C	-3.523052	0.375983	0.486011
C	1.517999	-1.662916	1.334505
C	-4.407030	-0.646010	0.806963
C	-3.878088	1.352225	-0.438215
C	0.588062	-2.615029	0.981740
C	1.591765	-2.712539	-1.165438
C	0.612943	-3.157385	-0.302311
C	-5.655688	-0.686633	0.204520
C	-5.127377	1.292873	-1.039687
C	-6.021033	0.278054	-0.724330
H	4.171615	-0.234820	-1.159319
H	3.597779	2.273287	0.490376
H	4.394723	2.257106	-1.075805
H	6.270482	0.804433	-0.348185
H	5.631866	0.883199	1.295328
H	5.938603	-0.682113	0.531750
H	0.636392	0.346115	-2.280710
H	1.611552	2.521239	1.284503
H	-1.534435	-0.269640	-1.319148
H	-0.557703	1.914233	2.237821
H	1.527094	-1.213867	2.318687
H	-4.116996	-1.399900	1.528317
H	-3.195787	2.155731	-0.686160
H	-0.157712	-2.932532	1.699184
H	1.659105	-3.110203	-2.171953
H	-0.103428	-3.903146	-0.616940
H	-6.342105	-1.483889	0.459492
H	-5.403465	2.054309	-1.757884
H	-6.993761	0.241378	-1.196820

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	1.418691
O1	C8	1.360494
O2	C12	1.339157
O2	C5	1.432859
O3	C15	1.365223
O3	C11	1.370282
N4	C12	1.314250
N4	C20	1.332590
C5	C7	1.514942
C5	H25	1.091109
C5	C6	1.520199
C6	H27	1.091072
C6	H26	1.094618
C7	H28	1.090076
C7	H29	1.091503
C7	H30	1.090123
C8	C10	1.389853
C8	C9	1.391537
C9	C13	1.384400
C9	H31	1.082614
C10	H32	1.082162
C10	C14	1.387850
C11	C13	1.388501
C11	C14	1.385758
C12	C16	1.399933
C13	H33	1.082978
C14	H34	1.082995
C15	C18	1.390429
C15	C17	1.388847
C16	H35	1.081823
C16	C19	1.376861
C17	H36	1.082969
C17	C22	1.386988
C18	H37	1.082882
C18	C23	1.387809
C19	C21	1.394115
C19	H38	1.082457
C20	C21	1.378756
C20	H39	1.084317
C21	H40	1.080897
C22	H41	1.082495
C22	C24	1.388114
C23	H42	1.082505
C23	C24	1.388499
C24	H43	1.082031

Solvation input


CPCM Dielectric	-0.02425256Eh
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	-1054.07282261	Eh
Nuclear Repulsion	2013.19282562	Eh
Electronic Energy	-3067.26564823	Eh
One Electron Energy	-5434.10700900	Eh
Two Electron Energy	2366.84136077	Eh
Potential Energy	-2103.56475827	Eh
Kinetic Energy	1049.49193566	Eh
Virial Ratio	2.00436486
Dispersion correction	-0.023282582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.71272	-6.53970	0.17302
y	0.18130	-0.25908	-0.07778
z	-0.68688	0.84598	0.15909
μ [Debye]			0.62930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07282261	Eh
Final Single Point Energy	-1054.0961052
CPCM Dielectric	-0.02425256	Eh
Nuclear Repulsion	2013.19282562	Eh
Dispersion correction	-0.023282582	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License