Pyriproxyfen_CONF524_water

Title:	Pyriproxyfen_CONF524_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349007
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_CONF524_water
O	2.240186	0.896069	-0.447924
O	3.513993	-1.015504	1.145327
O	-3.221355	1.031754	-1.088648
N	3.924404	-1.658752	-1.031924
C	4.055348	0.300582	0.965642
C	2.905607	1.265310	0.749309
C	4.830798	0.651881	2.216120
C	0.890752	0.956414	-0.519054
C	0.117653	1.865915	0.196346
C	0.270799	0.064470	-1.390112
C	-1.869269	0.995721	-0.835953
C	3.226723	-1.783650	0.077008
C	-1.261025	1.886616	0.034774
C	-1.104888	0.083065	-1.546238
C	-4.116161	1.039945	-0.052672
C	2.208859	-2.727087	0.242085
C	-3.871740	0.414438	1.164071
C	-5.330709	1.670344	-0.291507
C	1.911841	-3.549323	-0.824553
C	3.616269	-2.453074	-2.056467
C	2.622875	-3.410176	-2.013177
C	-4.856001	0.433808	2.143502
C	-6.306643	1.672899	0.693687
C	-6.073943	1.060296	1.917760
H	4.724282	0.316971	0.103299
H	2.228075	1.226455	1.608270
H	3.290833	2.286429	0.669593
H	5.256117	1.650734	2.118523
H	4.195348	0.641427	3.102959
H	5.654999	-0.043261	2.371248
H	0.574722	2.582528	0.866331
H	0.865938	-0.649722	-1.946091
H	-1.846568	2.612670	0.584487
H	-1.580046	-0.614685	-2.223760
H	1.669716	-2.801609	1.176678
H	-2.932923	-0.088688	1.356603
H	-5.510847	2.150784	-1.244786
H	1.125620	-4.287435	-0.735082
H	4.202229	-2.317074	-2.958016
H	2.415115	-4.027651	-2.875333
H	-4.664201	-0.052715	3.090916
H	-7.251563	2.163878	0.501327
H	-6.834682	1.069381	2.686728

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	C8	1.352654
O1	C6	1.418623
O2	C5	1.434376
O2	C12	1.346803
O3	C15	1.368938
O3	C11	1.375969
N4	C20	1.332510
N4	C12	1.316088
C5	H25	1.091502
C5	C6	1.516379
C5	C7	1.512755
C6	H26	1.094702
C6	H27	1.094275
C7	H28	1.090013
C7	H29	1.091050
C7	H30	1.089309
C8	C10	1.392353
C8	C9	1.391643
C9	C13	1.388268
C9	H31	1.082278
C10	C14	1.384643
C10	H32	1.083224
C11	C14	1.386263
C11	C13	1.386297
C12	C16	1.397630
C13	H33	1.082682
C14	H34	1.082435
C15	C18	1.389090
C15	C17	1.389771
C16	C19	1.379133
C16	H35	1.081523
C17	H36	1.082396
C17	C22	1.388679
C18	H37	1.082596
C18	C23	1.386745
C19	H38	1.082108
C19	C21	1.392034
C20	H39	1.083806
C20	C21	1.380127
C21	H40	1.080626
C22	H41	1.082167
C22	C24	1.388103
C23	C24	1.388447
C23	H42	1.082098
C24	H43	1.081720

Solvation input


CPCM Dielectric	-0.02988205Eh
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	-1054.06501539	Eh
Nuclear Repulsion	1922.88737945	Eh
Electronic Energy	-2976.95239485	Eh
One Electron Energy	-5253.24694859	Eh
Two Electron Energy	2276.29455374	Eh
Potential Energy	-2103.53744481	Eh
Kinetic Energy	1049.47242941	Eh
Virial Ratio	2.00437609
Dispersion correction	-0.019918825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10507	-5.22071	-0.11563
y	1.79598	-1.64702	0.14896
z	7.83989	-6.84184	0.99805
μ [Debye]			2.58174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06501539	Eh
Final Single Point Energy	-1054.08493422
CPCM Dielectric	-0.02988205	Eh
Nuclear Repulsion	1922.88737945	Eh
Dispersion correction	-0.019918825	Eh

Report data

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