Pyriproxyfen_CONF370_octanol

Title:	Pyriproxyfen_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349169
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_CONF370_octanol
O	2.304148	1.780665	-0.824784
O	3.091254	-0.753191	0.850264
O	-2.843550	1.678871	1.118582
N	3.347758	-2.464838	-0.662831
C	3.893337	0.090642	0.016360
C	3.111306	0.666562	-1.158532
C	4.481916	1.155972	0.917127
C	1.037256	1.649231	-0.375508
C	0.403476	2.843553	-0.032174
C	0.335569	0.452714	-0.252254
C	-1.585118	1.648026	0.570279
C	2.848782	-2.013109	0.467996
C	-0.900055	2.845135	0.429637
C	-0.968114	0.456287	0.226885
C	-3.906191	1.163392	0.438973
C	2.053407	-2.788803	1.319577
C	-3.931025	1.006717	-0.942207
C	-5.018047	0.826752	1.204516
C	1.796185	-4.089749	0.946714
C	3.090694	-3.726435	-1.007956
C	2.325250	-4.582445	-0.245402
C	-5.074296	0.499624	-1.546492
C	-6.153569	0.330114	0.584983
C	-6.187782	0.157267	-0.793083
H	4.704527	-0.499209	-0.418171
H	3.841872	1.052993	-1.871632
H	2.543008	-0.106350	-1.682492
H	5.087379	1.848514	0.331637
H	3.716091	1.732931	1.435729
H	5.132379	0.704595	1.666590
H	0.939357	3.779279	-0.133246
H	0.770769	-0.498409	-0.522564
H	-1.379446	3.780186	0.691479
H	-1.492150	-0.485736	0.333582
H	1.659791	-2.372329	2.237218
H	-3.077842	1.276345	-1.551369
H	-4.989342	0.956637	2.279438
H	1.185784	-4.721573	1.579014
H	3.522010	-4.059941	-1.945172
H	2.143986	-5.597455	-0.569926
H	-5.088869	0.377426	-2.622058
H	-7.014390	0.070118	1.187845
H	-7.073196	-0.237485	-1.273610

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	C8	1.350607
O1	C6	1.415668
O2	C5	1.432057
O2	C12	1.338774
O3	C15	1.362642
O3	C11	1.373040
N4	C12	1.315981
N4	C20	1.332974
C5	C7	1.514178
C5	C6	1.524345
C5	H25	1.093056
C6	H26	1.091589
C6	H27	1.093110
C7	H28	1.090412
C7	H29	1.090100
C7	H30	1.090201
C8	C9	1.394977
C8	C10	1.392555
C9	C13	1.382919
C9	H31	1.083036
C10	C14	1.388948
C10	H32	1.080325
C11	C13	1.386420
C11	C14	1.385227
C12	C16	1.399826
C13	H33	1.082912
C14	H34	1.083238
C15	C18	1.391261
C15	C17	1.390260
C16	C19	1.377552
C16	H35	1.081873
C17	H36	1.082450
C17	C22	1.389018
C18	H37	1.083121
C18	C23	1.385598
C19	H38	1.082402
C19	C21	1.394202
C20	H39	1.084266
C20	C21	1.378458
C21	H40	1.080934
C22	H41	1.082583
C22	C24	1.387330
C23	H42	1.082614
C23	C24	1.389285
C24	H43	1.081986

Solvation input


CPCM Dielectric	-0.02266777Eh
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	-1054.07495752	Eh
Nuclear Repulsion	1915.32116508	Eh
Electronic Energy	-2969.39612260	Eh
One Electron Energy	-5237.68110550	Eh
Two Electron Energy	2268.28498291	Eh
Potential Energy	-2103.55126486	Eh
Kinetic Energy	1049.47630734	Eh
Virial Ratio	2.00438185
Dispersion correction	-0.019657979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28023	-4.83282	0.44741
y	-2.16641	0.94764	-1.21878
z	-1.75021	1.29412	-0.45609
μ [Debye]			3.49773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07495752	Eh
Final Single Point Energy	-1054.0946155
CPCM Dielectric	-0.02266777	Eh
Nuclear Repulsion	1915.32116508	Eh
Dispersion correction	-0.019657979	Eh

Report data

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