Pyriproxyfen_CONF321_water

Title:	Pyriproxyfen_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349045
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_CONF321_water
O	2.450077	1.772636	0.391279
O	3.547466	-0.772816	0.029933
O	-3.041979	2.141017	0.681545
N	2.040622	-2.496794	-0.241075
C	3.002343	-0.080192	-1.097551
C	3.148899	1.396875	-0.782508
C	3.752783	-0.441863	-2.362883
C	1.093422	1.828905	0.374081
C	0.467801	1.917261	1.615518
C	0.315607	1.828771	-0.780746
C	-1.679611	1.999137	0.548819
C	3.061814	-1.966411	0.396968
C	-0.911276	1.996487	1.703690
C	-1.066130	1.923091	-0.690813
C	-3.883991	1.320869	-0.022416
C	3.695299	-2.582505	1.482505
C	-3.562255	0.008373	-0.348663
C	-5.122593	1.849267	-0.364096
C	3.212365	-3.801676	1.901938
C	1.584319	-3.678013	0.181661
C	2.125872	-4.373111	1.240995
C	-4.490515	-0.766990	-1.029807
C	-6.043169	1.058289	-1.035137
C	-5.731400	-0.250786	-1.377207
H	1.948587	-0.339906	-1.214064
H	4.195620	1.635180	-0.586158
H	2.844328	1.991642	-1.648236
H	4.806097	-0.164734	-2.296352
H	3.691160	-1.510696	-2.565339
H	3.318239	0.079456	-3.216142
H	1.066225	1.918480	2.517761
H	0.758272	1.765902	-1.765042
H	-1.387673	2.060490	2.673668
H	-1.652853	1.932844	-1.600705
H	4.535501	-2.106216	1.969540
H	-2.603383	-0.414941	-0.078943
H	-5.362146	2.872048	-0.101880
H	3.676558	-4.308107	2.737916
H	0.741455	-4.082924	-0.365932
H	1.717346	-5.327504	1.540787
H	-4.236700	-1.787298	-1.286176
H	-7.007203	1.474113	-1.297357
H	-6.448379	-0.862745	-1.907718

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	1.416801
O1	C8	1.357930
O2	C5	1.431121
O2	C12	1.339866
O3	C11	1.376151
O3	C15	1.370105
N4	C20	1.334989
N4	C12	1.315765
C5	C6	1.517385
C5	H25	1.091526
C5	C7	1.514936
C6	H26	1.091315
C6	H27	1.093616
C7	H30	1.090254
C7	H28	1.091191
C7	H29	1.089582
C8	C10	1.392344
C8	C9	1.392973
C9	H31	1.082661
C9	C13	1.384162
C10	H32	1.081084
C10	C14	1.387869
C11	C13	1.387109
C11	C14	1.385218
C12	C16	1.399738
C13	H33	1.082547
C14	H34	1.082701
C15	C17	1.390179
C15	C18	1.389275
C16	H35	1.081662
C16	C19	1.376781
C17	C22	1.388096
C17	H36	1.082303
C18	H37	1.082693
C18	C23	1.386868
C19	H38	1.082038
C19	C21	1.394220
C20	C21	1.377908
C20	H39	1.083619
C21	H40	1.080571
C22	C24	1.388146
C22	H41	1.082209
C23	C24	1.388484
C23	H42	1.082142
C24	H43	1.081663

Solvation input


CPCM Dielectric	-0.03018179Eh
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	-1054.06742989	Eh
Nuclear Repulsion	1908.62205101	Eh
Electronic Energy	-2962.68948090	Eh
One Electron Energy	-5224.66699182	Eh
Two Electron Energy	2261.97751092	Eh
Potential Energy	-2103.53648142	Eh
Kinetic Energy	1049.46905153	Eh
Virial Ratio	2.00438162
Dispersion correction	-0.018472155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59044	-4.03674	0.55369
y	-4.83795	3.88742	-0.95053
z	-7.97024	7.12194	-0.84831
μ [Debye]			3.53091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06742989	Eh
Final Single Point Energy	-1054.08590205
CPCM Dielectric	-0.03018179	Eh
Nuclear Repulsion	1908.62205101	Eh
Dispersion correction	-0.018472155	Eh

Report data

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