Pyriproxyfen_CONF247_gas

Title:	Pyriproxyfen_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349313
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_CONF247_gas
O	0.660802	-0.649583	-0.430471
O	4.161023	-0.661270	0.181347
O	-4.072535	1.749759	1.004355
N	5.014066	-2.791284	0.191917
C	2.958746	-1.159679	-0.404204
C	1.899577	-0.146256	0.004290
C	3.100665	-1.294625	-1.907672
C	-0.467235	0.002002	-0.078903
C	-1.668718	-0.645372	-0.367107
C	-0.497868	1.245335	0.540030
C	-2.901742	1.177367	0.589384
C	5.155306	-1.511641	0.455240
C	-2.876193	-0.067350	-0.031936
C	-1.716305	1.830699	0.864602
C	-5.100832	1.906976	0.126207
C	6.311816	-0.968297	1.027418
C	-4.913084	2.097071	-1.237993
C	-6.381829	1.914948	0.664741
C	7.342338	-1.830463	1.326915
C	6.018284	-3.610663	0.490071
C	7.203708	-3.190182	1.056046
C	-6.018032	2.289639	-2.054820
C	-7.473959	2.116534	-0.162791
C	-7.300174	2.300564	-1.527319
H	2.709195	-2.130558	0.031824
H	1.909233	-0.020186	1.093885
H	2.115336	0.829775	-0.450240
H	3.370120	-0.340064	-2.362362
H	3.864161	-2.028316	-2.160012
H	2.161728	-1.627226	-2.347695
H	-1.643365	-1.617060	-0.842542
H	0.411741	1.780108	0.776129
H	-3.800146	-0.589468	-0.245690
H	-1.738817	2.798293	1.348282
H	6.378322	0.092780	1.223623
H	-3.917898	2.100854	-1.663007
H	-6.510373	1.767058	1.729113
H	8.252775	-1.449770	1.771146
H	5.857574	-4.657416	0.258034
H	7.991317	-3.895780	1.277483
H	-5.868279	2.438240	-3.116362
H	-8.468542	2.122971	0.263424
H	-8.154961	2.452624	-2.172263

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	1.406029
O1	C8	1.349307
O2	C5	1.427148
O2	C12	1.336693
O3	C15	1.361343
O3	C11	1.367695
N4	C12	1.314068
N4	C20	1.329937
C5	C6	1.521753
C5	C7	1.516169
C5	H25	1.093162
C6	H26	1.096907
C6	H27	1.098083
C7	H28	1.091117
C7	H29	1.088533
C7	H30	1.088966
C8	C10	1.389206
C8	C9	1.394889
C9	H31	1.082062
C9	C13	1.380016
C10	H32	1.081255
C10	C14	1.390175
C11	C14	1.381249
C11	C13	1.391406
C12	C16	1.400045
C13	H33	1.082584
C14	H34	1.081985
C15	C17	1.390118
C15	C18	1.389617
C16	H35	1.081112
C16	C19	1.376592
C17	C22	1.387515
C17	H36	1.082149
C18	C23	1.384989
C18	H37	1.082258
C19	H38	1.082203
C19	C21	1.393350
C20	C21	1.379261
C20	H39	1.084141
C21	H40	1.080385
C22	H41	1.082303
C22	C24	1.386458
C23	H42	1.082079
C23	C24	1.387806
C24	H43	1.081543

Total SCF energy

	Value	Units
Total Energy	-1054.05769883	Eh
Nuclear Repulsion	1796.62010434	Eh
Electronic Energy	-2850.67780317	Eh
One Electron Energy	-4999.17812744	Eh
Two Electron Energy	2148.50032427	Eh
Potential Energy	-2103.57522126	Eh
Kinetic Energy	1049.51752243	Eh
Virial Ratio	2.00432597
Dispersion correction	-0.017095390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69867	-3.85991	0.83876
y	-1.60651	1.56100	-0.04551
z	-5.31850	5.27081	-0.04770
μ [Debye]			2.13853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05769883	Eh
Final Single Point Energy	-1054.07479422
Nuclear Repulsion	1796.62010434	Eh
Dispersion correction	-0.017095390	Eh

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