Pyriproxyfen_CONF104_water

Title:	Pyriproxyfen_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349097
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_CONF104_water
O	2.229098	2.054816	-0.511955
O	3.056405	-0.389843	0.852583
O	-2.664473	-0.391844	0.193955
N	3.534333	-1.891723	-0.827609
C	3.982532	0.558926	0.311420
C	3.382052	1.307546	-0.869367
C	4.370683	1.473054	1.454677
C	1.038708	1.405488	-0.371732
C	0.208442	1.835049	0.659820
C	0.600979	0.400289	-1.226531
C	-1.461861	0.250034	-0.004374
C	2.813442	-1.545615	0.217113
C	-1.037534	1.262319	0.845643
C	-0.648821	-0.174961	-1.039783
C	-3.813659	0.353095	0.245296
C	1.779892	-2.332793	0.736747
C	-4.851994	-0.154236	1.016363
C	-3.974180	1.538059	-0.463326
C	1.512640	-3.532306	0.115537
C	3.257743	-3.055658	-1.419523
C	2.266693	-3.912805	-0.993788
C	-6.056452	0.530526	1.077899
C	-5.183210	2.215805	-0.384831
C	-6.228022	1.720456	0.382976
H	4.874708	0.046330	-0.057596
H	4.117237	2.033883	-1.218384
H	3.186313	0.632462	-1.704290
H	4.839232	0.908009	2.260162
H	5.094328	2.208925	1.105240
H	3.516353	2.010080	1.866880
H	0.545252	2.617860	1.327686
H	1.211118	0.053173	-2.049395
H	-1.665871	1.599210	1.660786
H	-0.981983	-0.961101	-1.705290
H	1.211970	-1.997865	1.594356
H	-4.715483	-1.079080	1.562398
H	-3.174193	1.934368	-1.075304
H	0.719949	-4.168502	0.486618
H	3.867417	-3.305667	-2.279671
H	2.085935	-4.844766	-1.509876
H	-6.861875	0.132511	1.681145
H	-5.305676	3.138832	-0.936317
H	-7.165788	2.256527	0.439074

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	C8	1.363201
O1	C6	1.419669
O2	C12	1.341142
O2	C5	1.432037
O3	C15	1.370474
O3	C11	1.377540
N4	C20	1.334769
N4	C12	1.315644
C5	H25	1.093117
C5	C7	1.514374
C5	C6	1.521600
C6	H27	1.091398
C6	H26	1.090814
C7	H28	1.089780
C7	H30	1.090040
C7	H29	1.089621
C8	C9	1.392108
C8	C10	1.390220
C9	H31	1.082718
C9	C13	1.383837
C10	C14	1.388448
C10	H32	1.081603
C11	C14	1.383375
C11	C13	1.388273
C12	C16	1.399248
C13	H33	1.082941
C14	H34	1.082549
C15	C17	1.389269
C15	C18	1.389983
C16	C19	1.377010
C16	H35	1.081760
C17	C22	1.386869
C17	H36	1.082648
C18	C23	1.388256
C18	H37	1.082385
C19	C21	1.394266
C19	H38	1.082038
C20	H39	1.083541
C20	C21	1.377727
C21	H40	1.080542
C22	C24	1.388628
C22	H41	1.082140
C23	H42	1.082180
C23	C24	1.387995
C24	H43	1.081630

Solvation input


CPCM Dielectric	-0.02729095Eh
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	-1054.06463452	Eh
Nuclear Repulsion	1965.78428296	Eh
Electronic Energy	-3019.84891748	Eh
One Electron Energy	-5339.21807765	Eh
Two Electron Energy	2319.36916018	Eh
Potential Energy	-2103.54292155	Eh
Kinetic Energy	1049.47828703	Eh
Virial Ratio	2.00437012
Dispersion correction	-0.021676150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10727	-4.81778	0.28949
y	3.09040	-3.43048	-0.34008
z	1.25601	-1.52699	-0.27099
μ [Debye]			1.32781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06463452	Eh
Final Single Point Energy	-1054.08631067
CPCM Dielectric	-0.02729095	Eh
Nuclear Repulsion	1965.78428296	Eh
Dispersion correction	-0.021676150	Eh

Report data

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