Pyriproxyfen_CONF260_gas

Title:	Pyriproxyfen_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349311
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_CONF260_gas
O	1.297709	0.684768	-0.606588
O	3.461862	-1.725346	0.855156
O	-3.685176	2.991898	-0.291474
N	5.018416	-2.554805	-0.612247
C	3.149112	-0.682836	-0.068828
C	1.738819	-0.269209	0.326679
C	4.147468	0.453875	0.027945
C	0.058374	1.200504	-0.464493
C	-0.801837	0.899981	0.586585
C	-0.361318	2.090499	-1.450898
C	-2.472738	2.360335	-0.340340
C	4.380669	-2.639965	0.532934
C	-2.059329	1.484829	0.649062
C	-1.619379	2.659196	-1.393740
C	-4.815940	2.264558	-0.075819
C	4.602984	-3.663257	1.462748
C	-5.854296	2.902097	0.590803
C	-4.971020	0.959142	-0.527587
C	5.536836	-4.623221	1.145909
C	5.917274	-3.491424	-0.902635
C	6.218824	-4.545787	-0.066709
C	-7.047760	2.231436	0.803061
C	-6.168752	0.298700	-0.300826
C	-7.211386	0.925902	0.364120
H	3.138595	-1.080488	-1.087366
H	1.082646	-1.148751	0.325664
H	1.746646	0.144573	1.344033
H	5.143758	0.118851	-0.253970
H	3.864947	1.263081	-0.643777
H	4.187146	0.853421	1.042555
H	-0.513357	0.218355	1.374516
H	0.306573	2.324192	-2.269567
H	-2.714114	1.249354	1.478296
H	-1.942992	3.344780	-2.165817
H	4.049892	-3.687209	2.391289
H	-5.719346	3.918696	0.935548
H	-4.168204	0.460693	-1.054602
H	5.736553	-5.431408	1.837239
H	6.421414	-3.382214	-1.856011
H	6.959530	-5.280122	-0.348266
H	-7.853306	2.733611	1.322230
H	-6.285852	-0.716595	-0.655781
H	-8.142809	0.404007	0.535897

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	1.405574
O1	C8	1.349861
O2	C5	1.427721
O2	C12	1.335875
O3	C15	1.361675
O3	C11	1.367942
N4	C12	1.313550
N4	C20	1.330235
C5	C7	1.515979
C5	H25	1.093461
C5	C6	1.521985
C6	H27	1.098311
C6	H26	1.097341
C7	H30	1.091167
C7	H29	1.088964
C7	H28	1.088260
C8	C9	1.391058
C8	C10	1.393279
C9	C13	1.388250
C9	H31	1.081050
C10	H32	1.082086
C10	C14	1.381811
C11	C13	1.384317
C11	C14	1.388233
C12	C16	1.400394
C13	H33	1.082507
C14	H34	1.082060
C15	C17	1.388893
C15	C18	1.390056
C16	C19	1.376226
C16	H35	1.081052
C17	H36	1.081912
C17	C22	1.385350
C18	H37	1.081993
C18	C23	1.386422
C19	H38	1.082123
C19	C21	1.393394
C20	C21	1.378908
C20	H39	1.083979
C21	H40	1.080355
C22	H41	1.081952
C22	C24	1.387033
C23	C24	1.386586
C23	H42	1.081910
C24	H43	1.081402

Total SCF energy

	Value	Units
Total Energy	-1054.05765824	Eh
Nuclear Repulsion	1802.98843821	Eh
Electronic Energy	-2857.04609645	Eh
One Electron Energy	-5011.88292091	Eh
Two Electron Energy	2154.83682446	Eh
Potential Energy	-2103.58328824	Eh
Kinetic Energy	1049.52563000	Eh
Virial Ratio	2.00431817
Dispersion correction	-0.017124046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95045	-4.53152	0.41893
y	-3.53374	2.62313	-0.91061
z	1.89787	-1.48764	0.41024
μ [Debye]			2.75290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05765824	Eh
Final Single Point Energy	-1054.07478228
Nuclear Repulsion	1802.98843821	Eh
Dispersion correction	-0.017124046	Eh

Report data

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