Pyriproxyfen_CONF62_water

Title:	Pyriproxyfen_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348999
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_CONF62_water
O	2.400208	1.455849	0.364049
O	4.018950	-0.714256	-0.298379
O	-2.852879	-0.197715	0.464919
N	2.050668	-1.893771	-0.085308
C	3.503465	0.093714	-1.361649
C	3.195070	1.480180	-0.808237
C	4.558144	0.182294	-2.442667
C	1.095626	1.088082	0.299152
C	0.365769	0.962951	-0.878150
C	0.479110	0.816813	1.517556
C	-1.562972	0.277432	0.382000
C	3.171700	-1.453202	0.443907
C	-0.956494	0.544775	-0.834887
C	-0.847037	0.423995	1.560477
C	-3.860341	0.443478	-0.204892
C	3.573611	-1.752013	1.747237
C	-3.838991	1.805089	-0.482886
C	-4.955223	-0.332366	-0.565530
C	2.731933	-2.525744	2.518345
C	1.236702	-2.618939	0.680054
C	1.521486	-2.961776	1.985291
C	-4.918129	2.379071	-1.140890
C	-6.030412	0.258462	-1.211520
C	-6.015774	1.614387	-1.510039
H	2.606684	-0.369560	-1.773051
H	4.123194	1.968368	-0.506682
H	2.745823	2.096473	-1.593300
H	4.203336	0.817145	-3.254485
H	5.489111	0.607385	-2.065148
H	4.769637	-0.800947	-2.861813
H	0.807517	1.163260	-1.844618
H	1.043675	0.910034	2.436695
H	-1.502404	0.428058	-1.762691
H	-1.318806	0.216085	2.512267
H	4.513251	-1.379997	2.132705
H	-2.997322	2.420634	-0.193797
H	-4.962860	-1.391071	-0.339979
H	3.008101	-2.776521	3.533730
H	0.311668	-2.942643	0.217213
H	0.826740	-3.553421	2.564008
H	-4.896267	3.438246	-1.360737
H	-6.880266	-0.350476	-1.490179
H	-6.851505	2.070298	-2.023208

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	1.416563
O1	C8	1.356981
O2	C12	1.347168
O2	C5	1.431462
O3	C15	1.369217
O3	C11	1.377135
N4	C12	1.315630
N4	C20	1.331987
C5	H25	1.089996
C5	C6	1.524356
C5	C7	1.512876
C6	H26	1.091182
C6	H27	1.094515
C7	H28	1.089942
C7	H29	1.090836
C7	H30	1.089576
C8	C9	1.390823
C8	C10	1.392188
C9	C13	1.387488
C9	H31	1.081353
C10	C14	1.383768
C10	H32	1.082700
C11	C14	1.386669
C11	C13	1.385677
C12	C16	1.396241
C13	H33	1.082802
C14	H34	1.082449
C15	C17	1.389864
C15	C18	1.389518
C16	H35	1.081621
C16	C19	1.379017
C17	H36	1.082070
C17	C22	1.388151
C18	H37	1.082492
C18	C23	1.386511
C19	H38	1.081741
C19	C21	1.392642
C20	C21	1.379233
C20	H39	1.083833
C21	H40	1.080569
C22	H41	1.081972
C22	C24	1.387745
C23	H42	1.081993
C23	C24	1.388474
C24	H43	1.081501

Solvation input


CPCM Dielectric	-0.03001642Eh
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	-1054.06484068	Eh
Nuclear Repulsion	1977.91772933	Eh
Electronic Energy	-3031.98257001	Eh
One Electron Energy	-5363.66157870	Eh
Two Electron Energy	2331.67900869	Eh
Potential Energy	-2103.55549504	Eh
Kinetic Energy	1049.49065436	Eh
Virial Ratio	2.00435848
Dispersion correction	-0.022037257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78378	-4.50994	0.27384
y	2.77178	-2.30804	0.46373
z	-6.96150	6.44895	-0.51255
μ [Debye]			1.88974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06484068	Eh
Final Single Point Energy	-1054.08687794
CPCM Dielectric	-0.03001642	Eh
Nuclear Repulsion	1977.91772933	Eh
Dispersion correction	-0.022037257	Eh

Report data

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