Pyriproxyfen_CONF106_water

Title:	Pyriproxyfen_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349095
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_CONF106_water
O	2.850837	1.548380	0.483577
O	3.511899	-1.037483	-0.099179
O	-2.649400	1.869592	0.418917
N	1.403231	-1.873329	-0.485073
C	3.446878	-0.128911	-1.205006
C	3.647086	1.279128	-0.657382
C	4.527085	-0.477803	-2.204815
C	1.499941	1.611949	0.381011
C	0.791916	1.483334	1.573985
C	0.805962	1.810742	-0.808856
C	-1.274845	1.753263	0.392528
C	2.374141	-1.594312	0.359378
C	-0.590812	1.551516	1.580461
C	-0.580168	1.879910	-0.798419
C	-3.403901	0.871021	-0.134184
C	2.310388	-1.880928	1.724182
C	-2.920200	-0.411947	-0.359800
C	-4.720849	1.192500	-0.444178
C	1.158437	-2.467883	2.205365
C	0.294950	-2.433467	-0.003659
C	0.115380	-2.749392	1.327748
C	-3.765501	-1.369030	-0.906761
C	-5.552480	0.224382	-0.984691
C	-5.080262	-1.060393	-1.224086
H	2.474270	-0.216704	-1.689931
H	4.675362	1.403261	-0.314188
H	3.481879	2.009596	-1.455493
H	5.521870	-0.423511	-1.760552
H	4.377899	-1.482189	-2.600258
H	4.494845	0.215944	-3.044827
H	1.328991	1.325744	2.500660
H	1.321078	1.918677	-1.753648
H	-1.132853	1.449538	2.511953
H	-1.112400	2.036066	-1.728388
H	3.135624	-1.634821	2.378349
H	-1.900366	-0.676495	-0.111720
H	-5.087788	2.194746	-0.261685
H	1.067448	-2.695563	3.259179
H	-0.481968	-2.648713	-0.728337
H	-0.805484	-3.202414	1.665815
H	-3.383708	-2.366722	-1.082165
H	-6.575523	0.481431	-1.226564
H	-5.730731	-1.810988	-1.652415

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	1.417144
O1	C8	1.356275
O2	C12	1.347155
O2	C5	1.432684
O3	C15	1.368333
O3	C11	1.379721
N4	C12	1.316668
N4	C20	1.331841
C5	H25	1.090333
C5	C6	1.523991
C5	C7	1.512677
C6	H26	1.091120
C6	H27	1.094467
C7	H29	1.089689
C7	H28	1.090832
C7	H30	1.089929
C8	C9	1.393208
C8	C10	1.391729
C9	H31	1.082594
C9	C13	1.384423
C10	H32	1.081493
C10	C14	1.387894
C11	C13	1.385564
C11	C14	1.384547
C12	C16	1.396031
C13	H33	1.082537
C14	H34	1.082819
C15	C18	1.390610
C15	C17	1.389560
C16	H35	1.081442
C16	C19	1.379509
C17	H36	1.082400
C17	C22	1.389139
C18	C23	1.386008
C18	H37	1.082795
C19	H38	1.081962
C19	C21	1.391915
C20	C21	1.380108
C20	H39	1.084016
C21	H40	1.080513
C22	H41	1.082553
C22	C24	1.387281
C23	H42	1.082217
C23	C24	1.389585
C24	H43	1.081651

Solvation input


CPCM Dielectric	-0.03104783Eh
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	-1054.06527854	Eh
Nuclear Repulsion	2019.99317454	Eh
Electronic Energy	-3074.05845308	Eh
One Electron Energy	-5447.40281096	Eh
Two Electron Energy	2373.34435788	Eh
Potential Energy	-2103.54123814	Eh
Kinetic Energy	1049.47595960	Eh
Virial Ratio	2.00437296
Dispersion correction	-0.023411310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28608	-4.99406	0.29202
y	-3.65887	3.26645	-0.39242
z	-6.46056	6.04638	-0.41419
μ [Debye]			1.62917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06527854	Eh
Final Single Point Energy	-1054.08868985
CPCM Dielectric	-0.03104783	Eh
Nuclear Repulsion	2019.99317454	Eh
Dispersion correction	-0.023411310	Eh

Report data

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