Pyriproxyfen_CONF70_gas

Title:	Pyriproxyfen_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349251
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_CONF70_gas
O	2.089665	0.905692	1.301045
O	4.208153	-0.693840	0.252343
O	-2.743820	0.604278	-1.311929
N	2.266697	-1.602096	-0.572278
C	3.883407	0.561005	-0.336617
C	3.249048	1.452121	0.726564
C	5.174340	1.172988	-0.844891
C	0.924892	0.896225	0.614595
C	0.678190	1.600458	-0.556149
C	-0.090758	0.112678	1.160727
C	-1.561744	0.727017	-0.631380
C	3.325465	-1.700356	0.195844
C	-0.566359	1.518460	-1.169782
C	-1.321259	0.021796	0.543020
C	-3.917910	0.886438	-0.685827
C	3.610335	-2.833189	0.966022
C	-4.018332	1.752540	0.396897
C	-5.057763	0.286438	-1.208805
C	2.718669	-3.881119	0.912065
C	1.410551	-2.616730	-0.608632
C	1.583493	-3.781217	0.110810
C	-5.264559	2.005073	0.952131
C	-6.294607	0.554198	-0.647320
C	-6.406611	1.410816	0.438816
H	3.192291	0.410025	-1.168811
H	3.950831	1.573970	1.554346
H	3.070318	2.452292	0.312864
H	5.636637	0.530218	-1.592380
H	4.980999	2.138545	-1.313230
H	5.892715	1.326378	-0.038249
H	1.435703	2.217723	-1.018969
H	0.106795	-0.446529	2.065668
H	-0.754252	2.064794	-2.084762
H	-2.093503	-0.605248	0.970467
H	4.497958	-2.868117	1.582036
H	-3.137694	2.230647	0.805118
H	-4.964783	-0.383602	-2.053489
H	2.900736	-4.773942	1.495971
H	0.543568	-2.478836	-1.244318
H	0.859586	-4.581050	0.051233
H	-5.337470	2.680143	1.794774
H	-7.177301	0.083690	-1.060264
H	-7.373675	1.613194	0.878437

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	1.404558
O1	C8	1.352035
O2	C12	1.339927
O2	C5	1.423717
O3	C11	1.369495
O3	C15	1.360186
N4	C12	1.311738
N4	C20	1.328077
C5	C7	1.516369
C5	C6	1.525403
C5	H25	1.092238
C6	H27	1.097011
C6	H26	1.092048
C7	H28	1.088858
C7	H29	1.090423
C7	H30	1.090991
C8	C9	1.388325
C8	C10	1.394185
C9	C13	1.390026
C9	H31	1.081224
C10	H32	1.081969
C10	C14	1.379838
C11	C13	1.380960
C11	C14	1.390822
C12	C16	1.399155
C13	H33	1.082115
C14	H34	1.082708
C15	C17	1.390147
C15	C18	1.390241
C16	H35	1.081003
C16	C19	1.377003
C17	C22	1.387494
C17	H36	1.082014
C18	C23	1.384465
C18	H37	1.082169
C19	H38	1.082233
C19	C21	1.393059
C20	C21	1.379687
C20	H39	1.083869
C21	H40	1.080428
C22	C24	1.385971
C22	H41	1.082166
C23	H42	1.082150
C23	C24	1.387815
C24	H43	1.081405

Total SCF energy

	Value	Units
Total Energy	-1054.05329705	Eh
Nuclear Repulsion	1950.44130215	Eh
Electronic Energy	-3004.49459919	Eh
One Electron Energy	-5307.29208325	Eh
Two Electron Energy	2302.79748406	Eh
Potential Energy	-2103.59161660	Eh
Kinetic Energy	1049.53831955	Eh
Virial Ratio	2.00430187
Dispersion correction	-0.020929158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93697	-5.41071	0.52626
y	3.23676	-3.24226	-0.00551
z	-0.04385	0.21895	0.17510
μ [Debye]			1.40981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05329705	Eh
Final Single Point Energy	-1054.0742262
Nuclear Repulsion	1950.44130215	Eh
Dispersion correction	-0.020929158	Eh

Report data

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