Pyriproxyfen_CONF268_gas

Title:	Pyriproxyfen_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349310
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_CONF268_gas
O	1.090658	0.396337	-0.590404
O	3.885485	-1.316336	0.784037
O	-3.756860	2.720024	0.570067
N	4.812833	-2.795665	-0.704270
C	3.133321	-0.735711	-0.280504
C	1.929204	-0.117579	0.415205
C	3.960272	0.277329	-1.047816
C	-0.088900	0.947197	-0.237484
C	-0.911161	1.363842	-1.285089
C	-0.519204	1.119366	1.072331
C	-2.567076	2.106321	0.284771
C	4.697154	-2.346128	0.524969
C	-2.137448	1.941451	-1.028377
C	-1.760335	1.693218	1.326284
C	-4.912865	2.184694	0.090544
C	5.385752	-2.898164	1.611871
C	-5.062862	0.832894	-0.196835
C	-5.982877	3.056709	-0.072738
C	6.213266	-3.970493	1.366584
C	5.615885	-3.832877	-0.923566
C	6.337787	-4.461962	0.068875
C	-6.287604	0.366546	-0.652216
C	-7.200165	2.574364	-0.523379
C	-7.360229	1.228141	-0.820636
H	2.788834	-1.519379	-0.960549
H	1.409774	-0.884165	1.003997
H	2.254142	0.674216	1.103252
H	4.805140	-0.204366	-1.536936
H	3.354909	0.751031	-1.819294
H	4.338096	1.057703	-0.385070
H	-0.572352	1.233078	-2.304471
H	0.089968	0.813624	1.911680
H	-2.762809	2.265256	-1.850683
H	-2.094631	1.826032	2.346853
H	5.259355	-2.488950	2.604480
H	-4.238099	0.145015	-0.064591
H	-5.851618	4.106152	0.156640
H	6.760700	-4.426487	2.181104
H	5.678382	-4.171460	-1.951464
H	6.977058	-5.302193	-0.160216
H	-6.399650	-0.686947	-0.873032
H	-8.027538	3.260422	-0.649182
H	-8.310295	0.855381	-1.178389

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	1.406598
O1	C8	1.348835
O2	C5	1.426928
O2	C12	1.336561
O3	C15	1.361201
O3	C11	1.368799
N4	C12	1.313961
N4	C20	1.329959
C5	H25	1.093283
C5	C6	1.521840
C5	C7	1.516201
C6	H27	1.098150
C6	H26	1.097332
C7	H30	1.091314
C7	H28	1.088609
C7	H29	1.089053
C8	C10	1.389395
C8	C9	1.395415
C9	H31	1.082142
C9	C13	1.379606
C10	H32	1.081238
C10	C14	1.390757
C11	C14	1.380664
C11	C13	1.391445
C12	C16	1.400095
C13	H33	1.082642
C14	H34	1.082106
C15	C18	1.389963
C15	C17	1.390126
C16	C19	1.376530
C16	H35	1.081067
C17	C22	1.387388
C17	H36	1.082081
C18	C23	1.384747
C18	H37	1.082208
C19	H38	1.082154
C19	C21	1.393232
C20	H39	1.084029
C20	C21	1.379068
C21	H40	1.080342
C22	H41	1.082202
C22	C24	1.386086
C23	H42	1.082150
C23	C24	1.387912
C24	H43	1.081463

Total SCF energy

	Value	Units
Total Energy	-1054.05785404	Eh
Nuclear Repulsion	1800.32193604	Eh
Electronic Energy	-2854.37979008	Eh
One Electron Energy	-5006.55704895	Eh
Two Electron Energy	2152.17725887	Eh
Potential Energy	-2103.57467597	Eh
Kinetic Energy	1049.51682193	Eh
Virial Ratio	2.00432678
Dispersion correction	-0.017154633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04824	-4.40095	0.64730
y	-2.67869	1.98648	-0.69221
z	-2.05815	2.29085	0.23270
μ [Debye]			2.48044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05785404	Eh
Final Single Point Energy	-1054.07500867
Nuclear Repulsion	1800.32193604	Eh
Dispersion correction	-0.017154633	Eh

Report data

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