Pyriproxyfen_CONF47_octanol

Title:	Pyriproxyfen_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349148
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_CONF47_octanol
O	2.863885	1.920414	-0.015344
O	2.671279	-0.734147	0.972161
O	-2.534830	1.269884	-0.913329
N	2.557076	-1.829990	-1.045370
C	3.941514	-0.171851	0.632014
C	3.798793	0.929916	-0.412058
C	4.535858	0.326150	1.932901
C	1.543232	1.705033	-0.260556
C	0.644080	2.038030	0.747953
C	1.057655	1.231110	-1.474818
C	-1.194562	1.389344	-0.648917
C	1.997451	-1.484387	0.093492
C	-0.719600	1.896845	0.553682
C	-0.306856	1.057783	-1.658991
C	-3.374792	0.665648	-0.025323
C	0.699434	-1.857980	0.459328
C	-2.962503	-0.299456	0.886688
C	-4.714483	1.030046	-0.103075
C	-0.029521	-2.603893	-0.439750
C	1.838153	-2.554037	-1.903433
C	0.543764	-2.961424	-1.659446
C	-3.901110	-0.886593	1.724641
C	-5.640435	0.428405	0.734737
C	-5.239928	-0.528959	1.657668
H	4.593374	-0.940746	0.204791
H	4.762120	1.433048	-0.514378
H	3.556957	0.509044	-1.388734
H	4.627446	-0.483985	2.656617
H	5.535598	0.721602	1.754134
H	3.935581	1.118339	2.381328
H	1.016087	2.416567	1.691904
H	1.725452	0.989861	-2.291160
H	-1.402819	2.173847	1.346996
H	-0.678190	0.678822	-2.602897
H	0.289085	-1.554122	1.413330
H	-1.924451	-0.597742	0.953631
H	-5.026606	1.777500	-0.821925
H	-1.041954	-2.902791	-0.200037
H	2.332707	-2.819310	-2.831139
H	0.000876	-3.540666	-2.392863
H	-3.573893	-1.632032	2.438225
H	-6.681619	0.716614	0.666277
H	-5.963140	-0.990294	2.317144

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	1.418634
O1	C8	1.360383
O2	C5	1.430166
O2	C12	1.337521
O3	C11	1.371314
O3	C15	1.363522
N4	C12	1.315153
N4	C20	1.333179
C5	C7	1.514449
C5	H25	1.094824
C5	C6	1.524581
C6	H27	1.090648
C6	H26	1.091609
C7	H28	1.090171
C7	H30	1.090405
C7	H29	1.089872
C8	C10	1.390978
C8	C9	1.391564
C9	H31	1.082923
C9	C13	1.384665
C10	H32	1.081928
C10	C14	1.387751
C11	C14	1.384992
C11	C13	1.389025
C12	C16	1.399377
C13	H33	1.082989
C14	H34	1.082801
C15	C18	1.390541
C15	C17	1.390386
C16	H35	1.082052
C16	C19	1.376991
C17	H36	1.082131
C17	C22	1.388481
C18	C23	1.386105
C18	H37	1.082984
C19	C21	1.394325
C19	H38	1.082508
C20	C21	1.378745
C20	H39	1.084247
C21	H40	1.080809
C22	H41	1.082568
C22	C24	1.387379
C23	H42	1.082504
C23	C24	1.388796
C24	H43	1.082023

Solvation input


CPCM Dielectric	-0.02352093Eh
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	-1054.07310392	Eh
Nuclear Repulsion	2032.96687218	Eh
Electronic Energy	-3087.03997610	Eh
One Electron Energy	-5473.12707408	Eh
Two Electron Energy	2386.08709798	Eh
Potential Energy	-2103.56796537	Eh
Kinetic Energy	1049.49486144	Eh
Virial Ratio	2.00436233
Dispersion correction	-0.024117231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76157	-5.57430	0.18726
y	-2.88074	2.00532	-0.87543
z	4.42921	-4.35569	0.07352
μ [Debye]			2.28316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07310392	Eh
Final Single Point Energy	-1054.09722116
CPCM Dielectric	-0.02352093	Eh
Nuclear Repulsion	2032.96687218	Eh
Dispersion correction	-0.024117231	Eh

Report data

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