Pyriproxyfen_CONF69_water

Title:	Pyriproxyfen_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348995
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_CONF69_water
O	2.265841	1.395906	0.641771
O	4.096197	-0.498074	-0.322149
O	-2.981336	-0.266666	0.429227
N	2.206353	-1.810843	-0.185453
C	3.477282	0.400390	-1.249734
C	3.062348	1.659146	-0.499214
C	4.489159	0.737074	-2.323120
C	0.967536	1.028323	0.500334
C	0.262956	1.046123	-0.698925
C	0.325891	0.606937	1.662479
C	-1.692121	0.215072	0.427268
C	3.348517	-1.408443	0.328201
C	-1.060425	0.628402	-0.734530
C	-0.999391	0.211200	1.629052
C	-3.966618	0.413788	-0.235606
C	3.872860	-1.911880	1.522416
C	-5.008271	-0.348150	-0.750176
C	-3.975974	1.798440	-0.361151
C	3.137300	-2.862582	2.197002
C	1.497080	-2.714684	0.489523
C	1.910341	-3.274414	1.680535
C	-6.063548	0.280170	-1.394607
C	-5.033678	2.411507	-1.018842
C	-6.079545	1.661236	-1.539243
H	2.612526	-0.079983	-1.708120
H	3.950339	2.163285	-0.114036
H	2.569707	2.353650	-1.186758
H	4.053782	1.435699	-3.037580
H	5.384324	1.199079	-1.904158
H	4.784201	-0.156058	-2.873225
H	0.723114	1.361089	-1.625406
H	0.870100	0.589667	2.598345
H	-1.586200	0.626802	-1.681004
H	-1.490262	-0.113054	2.537892
H	4.822622	-1.556910	1.899751
H	-4.991221	-1.425523	-0.643045
H	-3.174238	2.400948	0.046313
H	3.509053	-3.274164	3.126232
H	0.553408	-3.006881	0.043297
H	1.299322	-4.008329	2.186160
H	-6.873038	-0.317997	-1.792493
H	-5.037009	3.489066	-1.119609
H	-6.899678	2.147910	-2.049781

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	1.416180
O1	C8	1.356730
O2	C12	1.345642
O2	C5	1.432029
O3	C11	1.376281
O3	C15	1.369599
N4	C12	1.315411
N4	C20	1.332512
C5	H25	1.090266
C5	C7	1.513079
C5	C6	1.523127
C6	H27	1.094417
C6	H26	1.091351
C7	H30	1.089656
C7	H28	1.089992
C7	H29	1.091008
C8	C10	1.392787
C8	C9	1.391033
C9	C13	1.388199
C9	H31	1.081349
C10	H32	1.082731
C10	C14	1.383509
C11	C14	1.387146
C11	C13	1.385517
C12	C16	1.398046
C13	H33	1.082707
C14	H34	1.082629
C15	C17	1.389379
C15	C18	1.390363
C16	H35	1.081866
C16	C19	1.378386
C17	H36	1.082821
C17	C22	1.386970
C18	C23	1.388217
C18	H37	1.082508
C19	C21	1.393475
C19	H38	1.082159
C20	C21	1.379345
C20	H39	1.083980
C21	H40	1.080570
C22	H41	1.082308
C22	C24	1.388711
C23	H42	1.082265
C23	C24	1.388367
C24	H43	1.081720

Solvation input


CPCM Dielectric	-0.03005280Eh
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	-1054.06520687	Eh
Nuclear Repulsion	1960.45910361	Eh
Electronic Energy	-3014.52431048	Eh
One Electron Energy	-5328.76470830	Eh
Two Electron Energy	2314.24039782	Eh
Potential Energy	-2103.53594151	Eh
Kinetic Energy	1049.47073463	Eh
Virial Ratio	2.00437789
Dispersion correction	-0.021260059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.84605	-4.50826	0.33779
y	3.83957	-3.33589	0.50368
z	-6.70274	6.19197	-0.51077
μ [Debye]			2.01538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06520687	Eh
Final Single Point Energy	-1054.08646693
CPCM Dielectric	-0.0300528	Eh
Nuclear Repulsion	1960.45910361	Eh
Dispersion correction	-0.021260059	Eh

Report data

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