Pyriproxyfen_CONF258_water

Title:	Pyriproxyfen_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349063
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_CONF258_water
O	1.237285	0.699552	0.215442
O	3.316482	-2.192809	0.263972
O	-3.822463	2.600488	-0.838458
N	5.461076	-1.757335	-0.454207
C	3.058530	-0.790977	0.376176
C	1.556167	-0.677120	0.160359
C	3.512302	-0.273424	1.726068
C	-0.035912	1.084866	-0.033259
C	-0.283924	2.455918	0.008472
C	-1.078160	0.210180	-0.325493
C	-2.588439	2.069820	-0.533504
C	4.529514	-2.622209	-0.116987
C	-1.555211	2.945718	-0.232005
C	-2.349811	0.706703	-0.582236
C	-4.937755	2.121710	-0.203059
C	4.719596	-4.008160	-0.138899
C	-4.911681	1.627213	1.095732
C	-6.133264	2.192675	-0.907643
C	5.950208	-4.480299	-0.538304
C	6.646883	-2.232986	-0.839544
C	6.947563	-3.576245	-0.900628
C	-6.094116	1.191472	1.678101
C	-7.307502	1.761953	-0.308311
C	-7.294423	1.252468	0.983536
H	3.570718	-0.253093	-0.424363
H	1.291913	-1.097761	-0.815914
H	1.012978	-1.233848	0.933446
H	3.333757	0.798061	1.807898
H	2.979056	-0.770162	2.538233
H	4.580573	-0.433121	1.867906
H	0.524748	3.138852	0.236462
H	-0.925783	-0.859519	-0.366879
H	-1.739686	4.011813	-0.194569
H	-3.148236	0.015457	-0.821413
H	3.919616	-4.677056	0.148253
H	-3.986476	1.580980	1.655441
H	-6.140718	2.584228	-1.917097
H	6.136085	-5.545768	-0.568938
H	7.389232	-1.491009	-1.108456
H	7.925676	-3.908062	-1.217888
H	-6.071258	0.804967	2.688628
H	-8.236033	1.818307	-0.861263
H	-8.210380	0.909456	1.445507

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	1.414194
O1	C8	1.353274
O2	C12	1.341999
O2	C5	1.429777
O3	C11	1.377469
O3	C15	1.369977
N4	C12	1.315117
N4	C20	1.334491
C5	C6	1.522050
C5	H25	1.092025
C5	C7	1.515249
C6	H27	1.096660
C6	H26	1.095389
C7	H30	1.089415
C7	H28	1.089337
C7	H29	1.091197
C8	C10	1.391674
C8	C9	1.393928
C9	H31	1.082741
C9	C13	1.383439
C10	H32	1.081290
C10	C14	1.389082
C11	C13	1.387681
C11	C14	1.384704
C12	C16	1.399097
C13	H33	1.082585
C14	H34	1.082825
C15	C17	1.389987
C15	C18	1.389502
C16	H35	1.081594
C16	C19	1.377260
C17	H36	1.082320
C17	C22	1.388228
C18	C23	1.386923
C18	H37	1.082759
C19	H38	1.081995
C19	C21	1.394026
C20	H39	1.083478
C20	C21	1.377855
C21	H40	1.080491
C22	C24	1.388120
C22	H41	1.082161
C23	H42	1.082174
C23	C24	1.388746
C24	H43	1.081689

Solvation input


CPCM Dielectric	-0.02572568Eh
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	-1054.06717381	Eh
Nuclear Repulsion	1798.36099762	Eh
Electronic Energy	-2852.42817142	Eh
One Electron Energy	-5003.66164466	Eh
Two Electron Energy	2151.23347324	Eh
Potential Energy	-2103.52644790	Eh
Kinetic Energy	1049.45927410	Eh
Virial Ratio	2.00439074
Dispersion correction	-0.017109994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95576	-3.50238	0.45338
y	-4.31448	2.79960	-1.51488
z	4.85193	-4.55751	0.29442
μ [Debye]			4.08834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06717381	Eh
Final Single Point Energy	-1054.0842838
CPCM Dielectric	-0.02572568	Eh
Nuclear Repulsion	1798.36099762	Eh
Dispersion correction	-0.017109994	Eh

Report data

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