Pyriproxyfen_CONF101_gas

Title:	Pyriproxyfen_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349373
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_CONF101_gas
O	2.312920	2.060712	-0.456886
O	3.091801	-0.323686	0.926932
O	-2.529986	-0.486695	0.165528
N	3.283837	-1.778777	-0.837716
C	4.053957	0.543976	0.336734
C	3.453166	1.318088	-0.833699
C	4.536476	1.452678	1.449996
C	1.126762	1.406763	-0.345580
C	0.346345	1.687407	0.771266
C	0.648057	0.521251	-1.303492
C	-1.347863	0.182208	-0.012940
C	2.683935	-1.416203	0.274329
C	-0.885221	1.082095	0.938348
C	-0.586383	-0.089388	-1.134443
C	-3.690845	0.221581	0.223000
C	1.609711	-2.116109	0.835145
C	-4.762612	-0.393765	0.859525
C	-3.843722	1.482459	-0.341874
C	1.165761	-3.238269	0.175915
C	2.843705	-2.870106	-1.460315
C	1.791974	-3.635918	-1.004749
C	-5.984585	0.253279	0.928688
C	-5.073621	2.119359	-0.259349
C	-6.148085	1.514836	0.373571
H	4.893481	-0.038027	-0.059253
H	4.190690	2.043601	-1.183577
H	3.250939	0.641588	-1.666879
H	4.950849	0.871001	2.272539
H	5.321086	2.113166	1.080667
H	3.729885	2.072288	1.839596
H	0.721247	2.374845	1.517986
H	1.224209	0.292602	-2.189992
H	-1.480595	1.298615	1.816439
H	-0.951102	-0.788982	-1.874806
H	1.140440	-1.759129	1.740876
H	-4.629259	-1.375582	1.294611
H	-3.017057	1.966370	-0.845033
H	0.327874	-3.798817	0.568834
H	3.364666	-3.135296	-2.373419
H	1.468326	-4.510320	-1.550791
H	-6.813846	-0.231647	1.426919
H	-5.187754	3.100222	-0.702092
H	-7.102603	2.019704	0.432459

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	C8	1.359047
O1	C6	1.411963
O2	C12	1.336353
O2	C5	1.423698
O3	C11	1.369926
O3	C15	1.361085
N4	C20	1.331294
N4	C12	1.314529
C5	H25	1.095597
C5	C7	1.515888
C5	C6	1.526471
C6	H27	1.092125
C6	H26	1.092120
C7	H28	1.089326
C7	H30	1.089171
C7	H29	1.090074
C8	C10	1.389563
C8	C9	1.391099
C9	H31	1.081995
C9	C13	1.382416
C10	C14	1.387552
C10	H32	1.081718
C11	C14	1.382529
C11	C13	1.388806
C12	C16	1.399407
C13	H33	1.082772
C14	H34	1.081938
C15	C17	1.390144
C15	C18	1.390060
C16	C19	1.375107
C16	H35	1.080740
C17	H36	1.082149
C17	C22	1.384438
C18	C23	1.387481
C18	H37	1.081995
C19	C21	1.394358
C19	H38	1.081968
C20	H39	1.084198
C20	C21	1.378458
C21	H40	1.080504
C22	H41	1.082156
C22	C24	1.387953
C23	H42	1.082192
C23	C24	1.385824
C24	H43	1.081418

Total SCF energy

	Value	Units
Total Energy	-1054.05264377	Eh
Nuclear Repulsion	1994.68099867	Eh
Electronic Energy	-3048.73364244	Eh
One Electron Energy	-5395.71437095	Eh
Two Electron Energy	2346.98072851	Eh
Potential Energy	-2103.59771873	Eh
Kinetic Energy	1049.54507496	Eh
Virial Ratio	2.00429478
Dispersion correction	-0.022748617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09540	-4.81704	0.27836
y	3.04847	-3.28058	-0.23211
z	1.14075	-1.23534	-0.09459
μ [Debye]			0.95210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05264377	Eh
Final Single Point Energy	-1054.07539239
Nuclear Repulsion	1994.68099867	Eh
Dispersion correction	-0.022748617	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License