Pyriproxyfen_CONF21_water

Title:	Pyriproxyfen_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349072
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_CONF21_water
O	2.502929	1.961465	-1.075101
O	3.252659	-0.382651	0.664347
O	-2.252584	0.354914	1.210687
N	2.336710	-1.797221	-0.912985
C	4.102915	0.260930	-0.296047
C	3.721651	1.729264	-0.382117
C	5.535947	0.102375	0.169621
C	1.325926	1.598784	-0.479920
C	0.999936	1.932673	0.828774
C	0.412727	0.891437	-1.252687
C	-1.112006	0.807884	0.592141
C	2.334166	-1.289815	0.300269
C	-0.218822	1.538177	1.360888
C	-0.805148	0.494513	-0.724197
C	-3.434293	0.316604	0.514764
C	1.408665	-1.655065	1.284879
C	-4.232976	-0.805546	0.682419
C	-3.854538	1.374609	-0.282398
C	0.431110	-2.562807	0.944556
C	1.379334	-2.671763	-1.226775
C	0.401554	-3.084896	-0.347599
C	-5.468307	-0.864598	0.052347
C	-5.087072	1.297145	-0.914733
C	-5.898534	0.181561	-0.751751
H	3.980576	-0.203545	-1.274797
H	3.715429	2.180521	0.615073
H	4.483777	2.247747	-0.964550
H	5.798748	-0.951814	0.253183
H	6.216546	0.557110	-0.549528
H	5.702144	0.576281	1.138110
H	1.684121	2.497992	1.448023
H	0.661411	0.631639	-2.273467
H	-0.466488	1.789757	2.384157
H	-1.488635	-0.079411	-1.336885
H	1.457545	-1.219724	2.273630
H	-3.891981	-1.622700	1.305387
H	-3.234612	2.253363	-0.408031
H	-0.309386	-2.859080	1.675900
H	1.405348	-3.061363	-2.237546
H	-0.353244	-3.794042	-0.655857
H	-6.091375	-1.739120	0.186202
H	-5.415637	2.121089	-1.534531
H	-6.859480	0.130420	-1.245663

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	1.421066
O1	C8	1.367887
O2	C5	1.435092
O2	C12	1.341316
O3	C15	1.371938
O3	C11	1.374300
N4	C20	1.334113
N4	C12	1.315087
C5	C6	1.519465
C5	C7	1.515113
C5	H25	1.090255
C6	H26	1.094559
C6	H27	1.090362
C7	H28	1.089661
C7	H30	1.090953
C7	H29	1.089575
C8	C9	1.389400
C8	C10	1.389763
C9	H31	1.082203
C9	C13	1.387135
C10	C14	1.385666
C10	H32	1.082280
C11	C13	1.386390
C11	C14	1.387483
C12	C16	1.399792
C13	H33	1.082456
C14	H34	1.082557
C15	C18	1.389765
C15	C17	1.387524
C16	C19	1.376746
C16	H35	1.081453
C17	C22	1.387992
C17	H36	1.082639
C18	H37	1.082728
C18	C23	1.387439
C19	H38	1.082116
C19	C21	1.393957
C20	H39	1.083570
C20	C21	1.378290
C21	H40	1.080570
C22	H41	1.082090
C22	C24	1.387846
C23	H42	1.082122
C23	C24	1.389087
C24	H43	1.081657

Solvation input


CPCM Dielectric	-0.02825483Eh
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	-1054.06330696	Eh
Nuclear Repulsion	2023.07445001	Eh
Electronic Energy	-3077.13775697	Eh
One Electron Energy	-5454.04474570	Eh
Two Electron Energy	2376.90698872	Eh
Potential Energy	-2103.54032082	Eh
Kinetic Energy	1049.47701385	Eh
Virial Ratio	2.00437007
Dispersion correction	-0.023750127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.68022	-6.65574	0.02448
y	-0.50961	0.31615	-0.19347
z	-1.10172	1.25313	0.15141
μ [Debye]			0.62753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06330696	Eh
Final Single Point Energy	-1054.08705709
CPCM Dielectric	-0.02825483	Eh
Nuclear Repulsion	2023.07445001	Eh
Dispersion correction	-0.023750127	Eh

Report data

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