Pyriproxyfen_CONF22_water

Title:	Pyriproxyfen_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349071
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_CONF22_water
O	2.493582	1.568095	-1.394594
O	3.301081	-0.324248	0.778133
O	-2.311857	0.532861	1.104048
N	2.427003	-2.002328	-0.544651
C	4.158924	0.160520	-0.263994
C	3.710393	1.557315	-0.660375
C	5.575403	0.179454	0.272374
C	1.315061	1.347663	-0.740602
C	0.402469	0.499363	-1.358798
C	0.981272	1.950463	0.465765
C	-1.145358	0.830209	0.438110
C	2.395335	-1.289071	0.559853
C	-0.825772	0.238999	-0.776233
C	-0.250634	1.691976	1.051183
C	-3.492007	0.503999	0.406221
C	1.450117	-1.480439	1.574017
C	-3.785835	1.423825	-0.593773
C	-4.418808	-0.461183	0.774714
C	0.483128	-2.441008	1.379469
C	1.478271	-2.924406	-0.718870
C	0.483216	-3.182984	0.199061
C	-5.018953	1.364220	-1.227135
C	-5.651360	-0.502462	0.138579
C	-5.955914	0.404552	-0.867260
H	4.103070	-0.497533	-1.131500
H	3.664427	2.208122	0.218235
H	4.456599	1.979701	-1.334018
H	5.885824	-0.820428	0.574489
H	6.264351	0.521076	-0.499551
H	5.674030	0.844836	1.131501
H	0.662095	0.027129	-2.297404
H	1.664578	2.626332	0.962979
H	-1.512838	-0.442311	-1.261891
H	-0.506996	2.157743	1.994210
H	1.477048	-0.875473	2.470023
H	-3.067635	2.182599	-0.877508
H	-4.176102	-1.171756	1.554610
H	-0.273046	-2.608148	2.135267
H	1.529754	-3.487440	-1.643358
H	-0.263590	-3.939256	0.004292
H	-5.247062	2.080328	-2.005685
H	-6.372288	-1.255940	0.427504
H	-6.914722	0.365179	-1.366407

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	1.421205
O1	C8	1.365726
O2	C5	1.434198
O2	C12	1.341233
O3	C15	1.371331
O3	C11	1.375721
N4	C12	1.315168
N4	C20	1.334418
C5	C6	1.519649
C5	C7	1.514748
C5	H25	1.090284
C6	H26	1.094357
C6	H27	1.090426
C7	H30	1.091128
C7	H29	1.089598
C7	H28	1.089678
C8	C10	1.389282
C8	C9	1.390900
C9	C13	1.384105
C9	H31	1.082309
C10	H32	1.082094
C10	C14	1.388208
C11	C14	1.385291
C11	C13	1.387910
C12	C16	1.399495
C13	H33	1.082639
C14	H34	1.082571
C15	C17	1.390109
C15	C18	1.387921
C16	H35	1.081451
C16	C19	1.376811
C17	H36	1.082615
C17	C22	1.387545
C18	H37	1.082616
C18	C23	1.387644
C19	C21	1.394235
C19	H38	1.082112
C20	C21	1.378258
C20	H39	1.083668
C21	H40	1.080556
C22	C24	1.388657
C22	H41	1.082120
C23	C24	1.388215
C23	H42	1.082102
C24	H43	1.081670

Solvation input


CPCM Dielectric	-0.02842517Eh
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	-1054.06377828	Eh
Nuclear Repulsion	2016.70863081	Eh
Electronic Energy	-3070.77240909	Eh
One Electron Energy	-5441.32688127	Eh
Two Electron Energy	2370.55447218	Eh
Potential Energy	-2103.54351789	Eh
Kinetic Energy	1049.47973961	Eh
Virial Ratio	2.00436792
Dispersion correction	-0.023502875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.71013	-6.60276	0.10736
y	-0.01248	-0.02038	-0.03287
z	-0.87320	1.04085	0.16765
μ [Debye]			0.51288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06377828	Eh
Final Single Point Energy	-1054.08728115
CPCM Dielectric	-0.02842517	Eh
Nuclear Repulsion	2016.70863081	Eh
Dispersion correction	-0.023502875	Eh

Report data

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