Pyriproxyfen_CONF226_gas

Title:	Pyriproxyfen_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349316
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_CONF226_gas
O	2.088200	1.448350	-1.270908
O	2.954076	-0.696910	0.388483
O	-2.945706	2.202853	0.823922
N	3.826892	-2.628298	-0.486885
C	3.878224	0.066954	-0.377670
C	3.278900	1.455061	-0.521329
C	5.236766	0.125200	0.298781
C	0.878714	1.587694	-0.683639
C	0.611749	1.414871	0.669750
C	-0.164701	1.942360	-1.539113
C	-1.703958	1.960318	0.299837
C	2.918414	-2.025307	0.246735
C	-0.678247	1.600151	1.152720
C	-1.444912	2.127008	-1.055235
C	-4.017057	1.492025	0.380163
C	1.887496	-2.703033	0.907461
C	-5.265587	2.074595	0.568417
C	-3.913971	0.233809	-0.201836
C	1.837630	-4.072227	0.775410
C	3.760222	-3.951229	-0.608092
C	2.793817	-4.724688	-0.000070
C	-6.406702	1.397836	0.173078
C	-5.067533	-0.428470	-0.598187
C	-6.316195	0.144744	-0.417474
H	3.984957	-0.377944	-1.371145
H	3.146785	1.926280	0.458824
H	3.992799	2.071547	-1.074811
H	5.671294	-0.869307	0.373250
H	5.924441	0.743427	-0.280030
H	5.164694	0.548463	1.302021
H	1.381154	1.107796	1.362323
H	0.042767	2.082863	-2.591787
H	-0.882236	1.465034	2.206932
H	-2.240531	2.413770	-1.731260
H	1.157960	-2.156282	1.488518
H	-5.330627	3.053397	1.025505
H	-2.947515	-0.231342	-0.344415
H	1.055538	-4.633490	1.269675
H	4.526915	-4.407914	-1.223470
H	2.784229	-5.797505	-0.127048
H	-7.374249	1.859115	0.322084
H	-4.981738	-1.407567	-1.051227
H	-7.209142	-0.378398	-0.731531

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	1.407011
O1	C8	1.351724
O2	C5	1.422859
O2	C12	1.336414
O3	C11	1.369462
O3	C15	1.360144
N4	C12	1.314203
N4	C20	1.330144
C5	H25	1.093764
C5	C6	1.518772
C5	C7	1.518754
C6	H27	1.093640
C6	H26	1.095537
C7	H29	1.090928
C7	H30	1.091255
C7	H28	1.087844
C8	C10	1.395112
C8	C9	1.390252
C9	C13	1.389848
C9	H31	1.079785
C10	C14	1.381004
C10	H32	1.082084
C11	C14	1.389644
C11	C13	1.381743
C12	C16	1.399523
C13	H33	1.082234
C14	H34	1.082706
C15	C18	1.390128
C15	C17	1.390559
C16	H35	1.081104
C16	C19	1.376451
C17	H36	1.082226
C17	C22	1.384355
C18	C23	1.387953
C18	H37	1.082003
C19	H38	1.082119
C19	C21	1.393330
C20	H39	1.084006
C20	C21	1.379082
C21	H40	1.080348
C22	C24	1.388230
C22	H41	1.082187
C23	H42	1.082237
C23	C24	1.385781
C24	H43	1.081510

Total SCF energy

	Value	Units
Total Energy	-1054.05532816	Eh
Nuclear Repulsion	1892.16003944	Eh
Electronic Energy	-2946.21536760	Eh
One Electron Energy	-5190.45789210	Eh
Two Electron Energy	2244.24252450	Eh
Potential Energy	-2103.57499219	Eh
Kinetic Energy	1049.51966403	Eh
Virial Ratio	2.00432166
Dispersion correction	-0.018584563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42057	-6.86250	0.55806
y	-2.99927	2.42777	-0.57150
z	0.14911	-0.05185	0.09726
μ [Debye]			2.04532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05532816	Eh
Final Single Point Energy	-1054.07391272
Nuclear Repulsion	1892.16003944	Eh
Dispersion correction	-0.018584563	Eh

Report data

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