Pyriproxyfen_CONF161_octanol

Title:	Pyriproxyfen_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349213
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_CONF161_octanol
O	2.346324	1.860077	-1.141850
O	2.873517	-0.524663	0.462290
O	-2.743202	1.836698	0.970582
N	3.115288	-2.537771	-0.621205
C	3.845211	0.080091	-0.392218
C	3.534895	1.565656	-0.433463
C	5.247099	-0.163644	0.133978
C	1.129353	1.832723	-0.549382
C	0.892296	1.717340	0.816392
C	0.042498	1.966792	-1.413743
C	-1.483270	1.810635	0.429077
C	2.534555	-1.807923	0.305811
C	-0.410906	1.692775	1.295525
C	-1.253728	1.967074	-0.932253
C	-3.756724	1.124289	0.399055
C	1.547726	-2.300342	1.168739
C	-5.040266	1.629711	0.569912
C	-3.557221	-0.070808	-0.283648
C	1.174048	-3.618285	1.029157
C	2.738809	-3.811078	-0.744622
C	1.778989	-4.403258	0.048366
C	-6.124767	0.941075	0.048697
C	-4.652282	-0.741669	-0.810651
C	-5.937645	-0.242456	-0.652728
H	3.752976	-0.326499	-1.402753
H	3.538848	2.001753	0.570281
H	4.332135	2.056666	-0.993541
H	5.468391	-1.229425	0.180170
H	5.983007	0.295162	-0.527120
H	5.379011	0.257770	1.132181
H	1.697424	1.626125	1.530700
H	0.218913	2.077299	-2.476700
H	-0.585608	1.585382	2.358920
H	-2.076896	2.083708	-1.626173
H	1.099886	-1.657391	1.914985
H	-5.183879	2.557801	1.109465
H	-2.563959	-0.483510	-0.407536
H	0.414704	-4.035648	1.677881
H	3.239362	-4.380603	-1.519435
H	1.511824	-5.441331	-0.090528
H	-7.121274	1.341568	0.184745
H	-4.492980	-1.669087	-1.345805
H	-6.784777	-0.772436	-1.067780

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	1.414637
O1	C8	1.353804
O2	C12	1.336464
O2	C5	1.428321
O3	C11	1.371618
O3	C15	1.364330
N4	C20	1.333521
N4	C12	1.315024
C5	H25	1.093162
C5	C7	1.517096
C5	C6	1.518190
C6	H27	1.091041
C6	H26	1.094394
C7	H30	1.091513
C7	H29	1.090465
C7	H28	1.089492
C8	C10	1.395116
C8	C9	1.390988
C9	C13	1.388707
C9	H31	1.080179
C10	C14	1.382763
C10	H32	1.083149
C11	C14	1.389382
C11	C13	1.383686
C12	C16	1.400340
C13	H33	1.082988
C14	H34	1.082928
C15	C18	1.390734
C15	C17	1.390008
C16	H35	1.082049
C16	C19	1.376987
C17	H36	1.083094
C17	C22	1.386372
C18	C23	1.388145
C18	H37	1.082701
C19	C21	1.394305
C19	H38	1.082422
C20	H39	1.084088
C20	C21	1.378681
C21	H40	1.080863
C22	H41	1.082557
C22	C24	1.388437
C23	H42	1.082530
C23	C24	1.387916
C24	H43	1.082026

Solvation input


CPCM Dielectric	-0.02319967Eh
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	-1054.07468435	Eh
Nuclear Repulsion	1927.16163712	Eh
Electronic Energy	-2981.23632146	Eh
One Electron Energy	-5261.55244056	Eh
Two Electron Energy	2280.31611910	Eh
Potential Energy	-2103.56180733	Eh
Kinetic Energy	1049.48712299	Eh
Virial Ratio	2.00437124
Dispersion correction	-0.019283147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50556	-6.94393	0.56163
y	-3.88522	3.11766	-0.76755
z	-0.49946	0.71955	0.22009
μ [Debye]			2.48135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07468435	Eh
Final Single Point Energy	-1054.0939675
CPCM Dielectric	-0.02319967	Eh
Nuclear Repulsion	1927.16163712	Eh
Dispersion correction	-0.019283147	Eh

Report data

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