Pyriproxyfen_CONF238_water

Title:	Pyriproxyfen_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349069
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_CONF238_water
O	2.772951	2.225152	-0.217766
O	2.184864	-0.632880	-0.209739
O	-2.719292	2.388068	0.252169
N	2.964830	-2.800734	-0.185084
C	3.518166	-0.116572	-0.267606
C	3.440727	1.224711	-0.973208
C	4.121702	-0.032077	1.121016
C	1.411803	2.218205	-0.154082
C	0.836613	2.542133	1.069065
C	0.593868	1.963065	-1.252048
C	-1.348529	2.316801	0.113627
C	1.960211	-1.951606	-0.160990
C	-0.543206	2.590575	1.204901
C	-0.783710	2.008662	-1.114989
C	-3.438702	1.224598	0.204931
C	0.618374	-2.346580	-0.102369
C	-2.870185	-0.029859	0.392047
C	-4.805568	1.351560	-0.018197
C	0.345855	-3.695553	-0.065724
C	2.680856	-4.104883	-0.149959
C	1.399583	-4.608340	-0.088392
C	-3.681058	-1.156750	0.346368
C	-5.601521	0.217315	-0.053853
C	-5.045444	-1.043911	0.122636
H	4.138387	-0.757505	-0.900337
H	4.457765	1.591459	-1.114275
H	3.004929	1.103825	-1.968322
H	4.234115	-1.021368	1.562055
H	5.113679	0.417927	1.067103
H	3.513234	0.571247	1.794969
H	1.469867	2.748579	1.922656
H	1.012258	1.729190	-2.221676
H	-0.985671	2.833295	2.162646
H	-1.414514	1.805269	-1.971299
H	-0.172372	-1.607895	-0.090293
H	-1.810251	-0.141803	0.579063
H	-5.239617	2.333178	-0.161527
H	-0.679730	-4.037643	-0.018303
H	3.532124	-4.775187	-0.166726
H	1.227485	-5.674645	-0.059229
H	-3.231843	-2.130926	0.491716
H	-6.664475	0.322990	-0.227632
H	-5.669382	-1.926685	0.087198

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	1.362655
O1	C6	1.420387
O2	C12	1.338613
O2	C5	1.430950
O3	C11	1.379588
O3	C15	1.368738
N4	C12	1.315621
N4	C20	1.335170
C5	C7	1.516465
C5	H25	1.093535
C5	C6	1.517535
C6	H27	1.093062
C6	H26	1.090307
C7	H30	1.090159
C7	H29	1.090609
C7	H28	1.088967
C8	C9	1.389914
C8	C10	1.392711
C9	H31	1.082704
C9	C13	1.387335
C10	C14	1.385130
C10	H32	1.081631
C11	C13	1.383610
C11	C14	1.386891
C12	C16	1.399988
C13	H33	1.082573
C14	H34	1.082843
C15	C18	1.390765
C15	C17	1.389923
C16	H35	1.082165
C16	C19	1.376713
C17	H36	1.082112
C17	C22	1.389059
C18	H37	1.082828
C18	C23	1.386118
C19	H38	1.082173
C19	C21	1.394287
C20	C21	1.378013
C20	H39	1.083626
C21	H40	1.080497
C22	C24	1.387205
C22	H41	1.082561
C23	H42	1.082237
C23	C24	1.389626
C24	H43	1.081593

Solvation input


CPCM Dielectric	-0.02932674Eh
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	-1054.06390473	Eh
Nuclear Repulsion	1964.41625215	Eh
Electronic Energy	-3018.48015688	Eh
One Electron Energy	-5335.95787658	Eh
Two Electron Energy	2317.47771970	Eh
Potential Energy	-2103.53460945	Eh
Kinetic Energy	1049.47070472	Eh
Virial Ratio	2.00437668
Dispersion correction	-0.021004981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69904	-5.41185	0.28719
y	-6.19890	4.84347	-1.35544
z	0.85819	-1.36167	-0.50348
μ [Debye]			3.74704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06390473	Eh
Final Single Point Energy	-1054.08490971
CPCM Dielectric	-0.02932674	Eh
Nuclear Repulsion	1964.41625215	Eh
Dispersion correction	-0.021004981	Eh

Report data

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