Pyriproxyfen_CONF32_water

Title:	Pyriproxyfen_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349046
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_CONF32_water
O	2.570667	1.876491	-0.725656
O	2.980643	-0.498162	1.019666
O	-2.515610	-0.249486	-0.576556
N	2.952137	-1.779920	-0.900050
C	4.026104	0.352980	0.531103
C	3.473447	1.758944	0.364392
C	5.154061	0.331042	1.541298
C	1.303160	1.382666	-0.611888
C	0.525518	1.498046	0.535574
C	0.768800	0.765402	-1.736860
C	-1.284358	0.360374	-0.564176
C	2.406093	-1.429662	0.244229
C	-0.759565	0.976349	0.563706
C	-0.524358	0.268843	-1.719918
C	-3.587896	0.313343	0.062479
C	1.225889	-1.995615	0.739737
C	-3.800784	1.686083	0.116164
C	-4.510475	-0.566802	0.614105
C	0.593505	-2.944705	-0.031599
C	2.325277	-2.700738	-1.634645
C	1.147414	-3.309836	-1.257899
C	-4.942714	2.169662	0.740016
C	-5.653298	-0.068838	1.221879
C	-5.873095	1.300259	1.293869
H	4.387026	-0.011364	-0.431328
H	3.033736	2.111034	1.302352
H	4.300886	2.428320	0.126884
H	5.975876	0.959347	1.199213
H	4.830756	0.698336	2.516504
H	5.540114	-0.680427	1.665460
H	0.906779	1.979668	1.426206
H	1.368069	0.675172	-2.633922
H	-1.337748	1.051571	1.475849
H	-0.930599	-0.212704	-2.600293
H	0.824153	-1.678624	1.692565
H	-3.092480	2.377507	-0.322167
H	-4.334183	-1.633948	0.561118
H	-0.327305	-3.396043	0.314310
H	2.800814	-2.961405	-2.573020
H	0.680178	-4.047196	-1.894816
H	-5.106045	3.238632	0.784192
H	-6.370482	-0.758686	1.647387
H	-6.761620	1.686110	1.775325

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	1.420223
O1	C8	1.365057
O2	C12	1.341306
O2	C5	1.433920
O3	C15	1.369284
O3	C11	1.374068
N4	C12	1.315378
N4	C20	1.334350
C5	C7	1.514352
C5	C6	1.519854
C5	H25	1.090543
C6	H27	1.090472
C6	H26	1.094112
C7	H29	1.091081
C7	H28	1.089573
C7	H30	1.089735
C8	C10	1.390006
C8	C9	1.390938
C9	C13	1.387227
C9	H31	1.081917
C10	H32	1.082583
C10	C14	1.385321
C11	C13	1.388146
C11	C14	1.386260
C12	C16	1.399540
C13	H33	1.082570
C14	H34	1.082580
C15	C17	1.390186
C15	C18	1.389280
C16	H35	1.081553
C16	C19	1.376823
C17	C22	1.388180
C17	H36	1.082541
C18	H37	1.082907
C18	C23	1.386868
C19	H38	1.082243
C19	C21	1.394255
C20	H39	1.083804
C20	C21	1.378513
C21	H40	1.080589
C22	H41	1.082278
C22	C24	1.388605
C23	H42	1.082266
C23	C24	1.388496
C24	H43	1.081738

Solvation input


CPCM Dielectric	-0.02867312Eh
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	-1054.06397899	Eh
Nuclear Repulsion	2005.17861107	Eh
Electronic Energy	-3059.24259006	Eh
One Electron Energy	-5418.20883297	Eh
Two Electron Energy	2358.96624291	Eh
Potential Energy	-2103.52943867	Eh
Kinetic Energy	1049.46545968	Eh
Virial Ratio	2.00438177
Dispersion correction	-0.023027719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03065	-6.06209	-0.03144
y	1.90044	-1.74711	0.15334
z	5.58845	-4.64440	0.94405
μ [Debye]			2.43236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06397899	Eh
Final Single Point Energy	-1054.08700671
CPCM Dielectric	-0.02867312	Eh
Nuclear Repulsion	2005.17861107	Eh
Dispersion correction	-0.023027719	Eh

Report data

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