Pyriproxyfen_CONF39_water

Title:	Pyriproxyfen_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349036
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_CONF39_water
O	2.465164	1.901260	-0.593883
O	3.036732	-0.442714	1.118069
O	-2.543112	-0.407597	-0.581530
N	3.140343	-1.568011	-0.893460
C	4.016820	0.521661	0.709153
C	3.340105	1.869544	0.523714
C	5.074148	0.596153	1.790595
C	1.218736	1.355749	-0.508573
C	0.722321	0.761138	-1.663690
C	0.424377	1.393680	0.633154
C	-1.328106	0.235606	-0.536415
C	2.538318	-1.341075	0.253285
C	-0.550755	0.215367	-1.683741
C	-0.840325	0.824252	0.621560
C	-3.647684	0.158860	-0.003817
C	1.377356	-2.009329	0.658318
C	-4.601855	-0.717385	0.498601
C	-3.856899	1.532671	0.041343
C	0.823633	-2.921792	-0.211675
C	2.589245	-2.453988	-1.724717
C	1.435119	-3.152640	-1.442936
C	-5.770957	-0.214120	1.049394
C	-5.026274	2.021347	0.607637
C	-5.987118	1.156104	1.113845
H	4.473783	0.212252	-0.231249
H	2.841967	2.179387	1.446862
H	4.109391	2.612841	0.311198
H	5.549617	-0.373992	1.932683
H	5.849829	1.306378	1.505714
H	4.655037	0.917753	2.745241
H	1.336022	0.725888	-2.554731
H	0.773969	1.852634	1.547963
H	-0.926846	-0.246933	-2.587510
H	-1.433988	0.842448	1.526690
H	0.927087	-1.796272	1.618150
H	-4.428333	-1.785426	0.454160
H	-3.124087	2.221885	-0.358411
H	-0.081977	-3.447307	0.061839
H	3.108136	-2.609133	-2.663298
H	1.028541	-3.856031	-2.155407
H	-6.511537	-0.900938	1.438279
H	-5.184917	3.091280	0.645961
H	-6.896084	1.545910	1.552066

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	1.419701
O1	C8	1.363247
O2	C12	1.342878
O2	C5	1.434505
O3	C11	1.375494
O3	C15	1.369199
N4	C12	1.314899
N4	C20	1.334036
C5	H25	1.090369
C5	C7	1.514268
C5	C6	1.519579
C6	H27	1.090621
C6	H26	1.093776
C7	H29	1.089614
C7	H30	1.091068
C7	H28	1.089698
C8	C9	1.390786
C8	C10	1.391397
C9	C13	1.385276
C9	H31	1.082509
C10	C14	1.387031
C10	H32	1.081540
C11	C13	1.386016
C11	C14	1.387566
C12	C16	1.399446
C13	H33	1.082573
C14	H34	1.082602
C15	C17	1.389486
C15	C18	1.390384
C16	C19	1.376984
C16	H35	1.081394
C17	H36	1.082957
C17	C22	1.386884
C18	H37	1.082512
C18	C23	1.388139
C19	C21	1.393991
C19	H38	1.082176
C20	H39	1.083629
C20	C21	1.378231
C21	H40	1.080592
C22	H41	1.082317
C22	C24	1.388666
C23	H42	1.082309
C23	C24	1.388565
C24	H43	1.081760

Solvation input


CPCM Dielectric	-0.02871724Eh
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	-1054.06434252	Eh
Nuclear Repulsion	2003.88038998	Eh
Electronic Energy	-3057.94473250	Eh
One Electron Energy	-5415.60309868	Eh
Two Electron Energy	2357.65836618	Eh
Potential Energy	-2103.53294554	Eh
Kinetic Energy	1049.46860302	Eh
Virial Ratio	2.00437911
Dispersion correction	-0.023060640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70981	-5.72984	-0.02003
y	2.60444	-2.38497	0.21946
z	5.75799	-4.87166	0.88633
μ [Debye]			2.32146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06434252	Eh
Final Single Point Energy	-1054.08740316
CPCM Dielectric	-0.02871724	Eh
Nuclear Repulsion	2003.88038998	Eh
Dispersion correction	-0.023060640	Eh

Report data

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