Pyriproxyfen_CONF46_gas

Title:	Pyriproxyfen_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349280
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_CONF46_gas
O	2.614066	1.386049	0.621872
O	3.610535	-1.108644	-0.404319
O	-2.815881	2.150219	0.184889
N	1.382882	-1.486400	0.023723
C	3.288772	-0.020991	-1.264936
C	3.466377	1.279529	-0.490559
C	4.239769	-0.078380	-2.444258
C	1.293411	1.608094	0.439085
C	0.722123	2.076691	-0.738377
C	0.476632	1.351794	1.537889
C	-1.457101	1.979349	0.267387
C	2.645576	-1.742887	0.272853
C	-0.651773	2.260044	-0.819718
C	-0.889773	1.531890	1.452406
C	-3.570505	1.126597	-0.297756
C	3.064177	-2.686724	1.218206
C	-4.946933	1.332861	-0.306031
C	-3.043266	-0.070378	-0.769290
C	2.092202	-3.364454	1.918668
C	0.456010	-2.144377	0.712758
C	0.748377	-3.092839	1.670603
C	-5.788332	0.344457	-0.784142
C	-3.903336	-1.051176	-1.246262
C	-5.274071	-0.855671	-1.257662
H	2.258270	-0.117281	-1.615127
H	4.479290	1.319598	-0.085057
H	3.364480	2.133996	-1.170416
H	5.280518	-0.002353	-2.126711
H	4.119838	-1.013292	-2.989445
H	4.037040	0.737213	-3.138580
H	1.320706	2.299420	-1.610824
H	0.925265	0.987202	2.452349
H	-1.095169	2.615191	-1.741027
H	-1.522001	1.317264	2.304257
H	4.117521	-2.863557	1.384565
H	-5.344592	2.268729	0.064285
H	-1.975044	-0.242074	-0.779048
H	2.375461	-4.100387	2.659809
H	-0.573130	-1.887695	0.487280
H	-0.041364	-3.600228	2.205584
H	-6.857097	0.514159	-0.785353
H	-3.485565	-1.978945	-1.615381
H	-5.934617	-1.625732	-1.631847

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	1.405448
O1	C8	1.351608
O2	C12	1.338646
O2	C5	1.423791
O3	C11	1.371964
O3	C15	1.360223
N4	C12	1.312344
N4	C20	1.329208
C5	C7	1.516077
C5	C6	1.523993
C5	H25	1.092630
C6	H26	1.091801
C6	H27	1.096678
C7	H30	1.090126
C7	H28	1.090768
C7	H29	1.088886
C8	C9	1.390097
C8	C10	1.392906
C9	H31	1.081237
C9	C13	1.388461
C10	C14	1.380871
C10	H32	1.081867
C11	C14	1.387930
C11	C13	1.381716
C12	C16	1.399910
C13	H33	1.082377
C14	H34	1.082325
C15	C17	1.391822
C15	C18	1.390350
C16	H35	1.080962
C16	C19	1.376481
C17	H36	1.082181
C17	C22	1.383288
C18	H37	1.081976
C18	C23	1.388952
C19	H38	1.082184
C19	C21	1.393261
C20	H39	1.084369
C20	C21	1.379321
C21	H40	1.080435
C22	H41	1.082155
C22	C24	1.388882
C23	C24	1.384654
C23	H42	1.082376
C24	H43	1.081355

Total SCF energy

	Value	Units
Total Energy	-1054.05349765	Eh
Nuclear Repulsion	1989.05788326	Eh
Electronic Energy	-3043.11138092	Eh
One Electron Energy	-5384.32325893	Eh
Two Electron Energy	2341.21187801	Eh
Potential Energy	-2103.59294329	Eh
Kinetic Energy	1049.53944564	Eh
Virial Ratio	2.00430098
Dispersion correction	-0.021911134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45223	-4.78654	0.66569
y	-3.68682	3.19762	-0.48920
z	-6.56912	6.29585	-0.27327
μ [Debye]			2.21171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05349765	Eh
Final Single Point Energy	-1054.07540878
Nuclear Repulsion	1989.05788326	Eh
Dispersion correction	-0.021911134	Eh

Report data

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