Pyriproxyfen_CONF435_gas

Title:	Pyriproxyfen_CONF435_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349288
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_CONF435_gas
O	1.831062	0.870235	0.406982
O	3.844564	-1.056317	0.844237
O	-3.305287	2.532260	-0.629489
N	3.807755	-2.382916	-1.028707
C	4.041718	0.093667	0.027509
C	2.738256	0.539219	-0.613653
C	4.658372	1.155792	0.917930
C	0.586965	1.266235	0.079144
C	-0.266498	1.545224	1.147918
C	0.116465	1.412029	-1.220443
C	-2.033755	2.088208	-0.380645
C	3.715687	-2.257249	0.277108
C	-1.563007	1.956657	0.922107
C	-1.196515	1.814883	-1.443453
C	-4.359631	1.808718	-0.162630
C	3.492112	-3.339331	1.137814
C	-4.292581	0.443317	0.089876
C	-5.551198	2.497846	0.030092
C	3.367280	-4.588983	0.576016
C	3.688996	-3.599615	-1.554434
C	3.468334	-4.736118	-0.806201
C	-5.423740	-0.221053	0.541209
C	-6.672524	1.818759	0.476017
C	-6.616000	0.457204	0.739158
H	4.727776	-0.145451	-0.790780
H	2.948884	1.406472	-1.254783
H	2.343800	-0.256589	-1.254292
H	4.008021	1.411873	1.752389
H	5.612874	0.815064	1.317249
H	4.843725	2.062780	0.341997
H	0.105192	1.438239	2.158466
H	0.747799	1.211054	-2.074851
H	-2.213389	2.176141	1.759246
H	-1.563770	1.922176	-2.455687
H	3.420567	-3.180384	2.204626
H	-3.370870	-0.102157	-0.063708
H	-5.589169	3.560292	-0.171770
H	3.194223	-5.449974	1.208236
H	3.770104	-3.657173	-2.633934
H	3.375298	-5.701564	-1.281884
H	-5.365776	-1.283915	0.736253
H	-7.596311	2.362093	0.625851
H	-7.492052	-0.068472	1.093738

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	1.405087
O1	C8	1.346132
O2	C5	1.424211
O2	C12	1.334347
O3	C15	1.361290
O3	C11	1.369635
N4	C12	1.315075
N4	C20	1.330733
C5	H25	1.094281
C5	C6	1.519414
C5	C7	1.516978
C6	H26	1.098881
C6	H27	1.095137
C7	H30	1.090267
C7	H29	1.089323
C7	H28	1.088511
C8	C10	1.389803
C8	C9	1.395891
C9	H31	1.082038
C9	C13	1.378841
C10	H32	1.081197
C10	C14	1.391381
C11	C14	1.380304
C11	C13	1.391428
C12	C16	1.400608
C13	H33	1.082576
C14	H34	1.082130
C15	C18	1.389918
C15	C17	1.390171
C16	H35	1.080958
C16	C19	1.375802
C17	H36	1.081980
C17	C22	1.387303
C18	C23	1.384695
C18	H37	1.082119
C19	H38	1.082107
C19	C21	1.393695
C20	H39	1.084072
C20	C21	1.378471
C21	H40	1.080285
C22	H41	1.082163
C22	C24	1.385893
C23	H42	1.082148
C23	C24	1.387901
C24	H43	1.081448

Total SCF energy

	Value	Units
Total Energy	-1054.05745066	Eh
Nuclear Repulsion	1856.95353290	Eh
Electronic Energy	-2911.01098356	Eh
One Electron Energy	-5120.02939065	Eh
Two Electron Energy	2209.01840709	Eh
Potential Energy	-2103.58878073	Eh
Kinetic Energy	1049.53133007	Eh
Virial Ratio	2.00431252
Dispersion correction	-0.017568097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60287	-5.06350	0.53937
y	-1.61865	0.91975	-0.69890
z	0.80330	-0.85552	-0.05222
μ [Debye]			2.24789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05745066	Eh
Final Single Point Energy	-1054.07501876
Nuclear Repulsion	1856.9535329	Eh
Dispersion correction	-0.017568097	Eh

Report data

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