Pyriproxyfen_CONF439_gas

Title:	Pyriproxyfen_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349287
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_CONF439_gas
O	1.074295	-0.384650	-0.328567
O	3.660575	-0.832367	0.645681
O	-4.311266	0.395663	0.453027
N	5.150794	-1.983490	-0.664938
C	3.398022	0.052505	-0.438387
C	2.025853	0.636235	-0.175546
C	4.453059	1.141515	-0.517575
C	-0.228742	-0.102526	-0.127583
C	-0.716016	1.128189	0.300280
C	-1.128349	-1.138468	-0.374130
C	-2.966838	0.282829	0.231032
C	4.524383	-1.836128	0.481208
C	-2.080198	1.314459	0.487279
C	-2.485067	-0.944928	-0.204647
C	-4.991560	1.495004	0.028426
C	4.714339	-2.688695	1.575847
C	-4.660848	2.195408	-1.126626
C	-6.092598	1.875193	0.786109
C	5.601255	-3.730272	1.428372
C	6.001499	-2.998586	-0.791193
C	6.268368	-3.900986	0.216754
C	-5.436359	3.280285	-1.508542
C	-6.862642	2.955099	0.386490
C	-6.537058	3.667886	-0.758791
H	3.379548	-0.504633	-1.379151
H	1.995776	1.066870	0.833722
H	1.841998	1.450357	-0.888536
H	5.435252	0.710715	-0.702581
H	4.233946	1.824690	-1.338954
H	4.498284	1.722005	0.405196
H	-0.052840	1.956859	0.506940
H	-0.750428	-2.096363	-0.707046
H	-2.441312	2.273712	0.835943
H	-3.179215	-1.751566	-0.401326
H	4.170967	-2.524244	2.495748
H	-3.810968	1.898198	-1.727430
H	-6.338679	1.318368	1.680986
H	5.774725	-4.411871	2.250933
H	6.491339	-3.086635	-1.754368
H	6.970691	-4.707856	0.064778
H	-5.176291	3.822513	-2.408496
H	-7.719418	3.244597	0.981105
H	-7.136293	4.514253	-1.065615

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	1.403953
O1	C8	1.348293
O2	C5	1.423775
O2	C12	1.334448
O3	C15	1.360749
O3	C11	1.367297
N4	C12	1.314442
N4	C20	1.330436
C5	C6	1.514158
C5	H25	1.093518
C5	C7	1.518327
C6	H26	1.097713
C6	H27	1.097703
C7	H29	1.090597
C7	H28	1.088356
C7	H30	1.091110
C8	C10	1.394006
C8	C9	1.391101
C9	H31	1.081298
C9	C13	1.389481
C10	H32	1.082229
C10	C14	1.380893
C11	C13	1.384216
C11	C14	1.388995
C12	C16	1.400424
C13	H33	1.082652
C14	H34	1.082215
C15	C18	1.389573
C15	C17	1.390713
C16	C19	1.375955
C16	H35	1.080979
C17	H36	1.082403
C17	C22	1.387168
C18	C23	1.385229
C18	H37	1.082319
C19	H38	1.082255
C19	C21	1.393629
C20	C21	1.378950
C20	H39	1.084160
C21	H40	1.080460
C22	C24	1.387047
C22	H41	1.082388
C23	C24	1.387710
C23	H42	1.082331
C24	H43	1.081462

Total SCF energy

	Value	Units
Total Energy	-1054.05762232	Eh
Nuclear Repulsion	1817.83274893	Eh
Electronic Energy	-2871.89037126	Eh
One Electron Energy	-5041.74222643	Eh
Two Electron Energy	2169.85185517	Eh
Potential Energy	-2103.57609335	Eh
Kinetic Energy	1049.51847103	Eh
Virial Ratio	2.00432498
Dispersion correction	-0.016952795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67641	-6.94444	0.73197
y	6.38780	-6.08938	0.29842
z	-2.13680	2.16763	0.03082
μ [Debye]			2.01073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05762232	Eh
Final Single Point Energy	-1054.07457512
Nuclear Repulsion	1817.83274893	Eh
Dispersion correction	-0.016952795	Eh

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