Pyriproxyfen_CONF372_water

Title:	Pyriproxyfen_CONF372_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349037
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_CONF372_water
O	1.770308	1.245690	0.929918
O	3.685558	-0.876970	0.647373
O	-3.254641	2.283808	-1.089296
N	3.189797	-2.808518	-0.508223
C	3.289614	-0.073738	-0.470559
C	2.923414	1.280470	0.106394
C	4.424487	0.074050	-1.465166
C	0.549496	1.450836	0.372307
C	-0.492927	1.715947	1.261040
C	0.286233	1.427262	-0.993164
C	-2.023362	1.954528	-0.569875
C	3.721548	-2.213273	0.537988
C	-1.769790	1.973306	0.796964
C	-1.001115	1.673532	-1.456767
C	-4.391038	1.710702	-0.585633
C	4.330400	-2.905133	1.590972
C	-5.557269	2.459052	-0.690380
C	-4.418978	0.432656	-0.040379
C	4.370217	-4.280006	1.519309
C	3.236679	-4.141415	-0.559721
C	3.810358	-4.925203	0.417942
C	-6.756435	1.925099	-0.243656
C	-5.626074	-0.083685	0.411843
C	-6.797534	0.654663	0.315894
H	2.423719	-0.524887	-0.960208
H	3.737079	1.638670	0.740880
H	2.808803	2.004857	-0.704368
H	4.093646	0.669776	-2.316525
H	5.284281	0.573908	-1.015571
H	4.751592	-0.891505	-1.848668
H	-0.294715	1.740011	2.325219
H	1.057061	1.215125	-1.721033
H	-2.557093	2.199758	1.504834
H	-1.196773	1.653406	-2.521291
H	4.755903	-2.368988	2.428427
H	-5.523002	3.452133	-1.120426
H	-3.518540	-0.163503	0.031809
H	4.835422	-4.849334	2.313219
H	2.793845	-4.597155	-1.437168
H	3.824184	-6.001555	0.323662
H	-7.661424	2.512429	-0.327442
H	-5.645610	-1.078900	0.836357
H	-7.733186	0.242978	0.669584

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	1.417411
O1	C8	1.357718
O2	C5	1.432384
O2	C12	1.341255
O3	C15	1.368768
O3	C11	1.376325
N4	C12	1.315915
N4	C20	1.334715
C5	C6	1.516857
C5	H25	1.092275
C5	C7	1.516252
C6	H26	1.092214
C6	H27	1.093255
C7	H30	1.089205
C7	H28	1.090485
C7	H29	1.091439
C8	C10	1.390818
C8	C9	1.395269
C9	H31	1.082748
C9	C13	1.382743
C10	H32	1.081190
C10	C14	1.390267
C11	C13	1.390288
C11	C14	1.382217
C12	C16	1.399338
C13	H33	1.082685
C14	H34	1.082543
C15	C17	1.389638
C15	C18	1.389778
C16	H35	1.081589
C16	C19	1.377315
C17	C22	1.386603
C17	H36	1.082739
C18	H37	1.082315
C18	C23	1.388594
C19	H38	1.082055
C19	C21	1.393819
C20	C21	1.378135
C20	H39	1.083381
C21	H40	1.080562
C22	H41	1.082119
C22	C24	1.388810
C23	C24	1.388050
C23	H42	1.082149
C24	H43	1.081677

Solvation input


CPCM Dielectric	-0.02980965Eh
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	-1054.06709269	Eh
Nuclear Repulsion	1848.15009599	Eh
Electronic Energy	-2902.21718868	Eh
One Electron Energy	-5103.62274665	Eh
Two Electron Energy	2201.40555797	Eh
Potential Energy	-2103.52167600	Eh
Kinetic Energy	1049.45458331	Eh
Virial Ratio	2.00439515
Dispersion correction	-0.017650503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37871	-5.47893	0.89978
y	-2.49133	1.82304	-0.66829
z	-2.67325	2.59211	-0.08114
μ [Debye]			2.85633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06709269	Eh
Final Single Point Energy	-1054.08474319
CPCM Dielectric	-0.02980965	Eh
Nuclear Repulsion	1848.15009599	Eh
Dispersion correction	-0.017650503	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License