Pyriproxyfen_CONF250_gas

Title:	Pyriproxyfen_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349312
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_CONF250_gas
O	0.804533	-0.202337	-0.532746
O	3.990222	-1.161902	0.715838
O	-3.888310	2.343139	0.789918
N	5.115108	-2.597814	-0.677549
C	3.047955	-0.900331	-0.323206
C	1.805465	-0.437390	0.425272
C	3.576235	0.141981	-1.290831
C	-0.344071	0.391870	-0.145059
C	-0.690362	0.657055	1.174101
C	-1.223361	0.756713	-1.163468
C	-2.757309	1.655195	0.448852
C	5.010018	-1.994230	0.484761
C	-1.897775	1.281073	1.464422
C	-2.416100	1.388183	-0.873862
C	-5.067814	2.075199	0.164011
C	5.923594	-2.175145	1.530427
C	-5.453928	0.789497	-0.196833
C	-5.915336	3.151266	-0.064085
C	6.978451	-3.032909	1.316697
C	6.140062	-3.424528	-0.866711
C	7.100005	-3.681741	0.089578
C	-6.690345	0.593649	-0.793207
C	-7.151015	2.939053	-0.653616
C	-7.543352	1.662067	-1.026845
H	2.824573	-1.824571	-0.863021
H	1.494289	-1.208922	1.140948
H	2.032509	0.475666	0.991533
H	3.811718	1.073614	-0.773518
H	4.474773	-0.215859	-1.790543
H	2.833605	0.357508	-2.057203
H	-0.040577	0.383694	1.994007
H	-0.952002	0.552770	-2.191054
H	-2.164293	1.489203	2.492297
H	-3.075566	1.680100	-1.680961
H	5.791640	-1.651250	2.466784
H	-4.799918	-0.052887	-0.012228
H	-5.600562	4.145389	0.224998
H	7.706488	-3.199383	2.099901
H	6.187018	-3.903386	-1.838188
H	7.914376	-4.361926	-0.113970
H	-6.988996	-0.408464	-1.071919
H	-7.807339	3.781311	-0.828973
H	-8.506128	1.500244	-1.492095

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	1.405316
O1	C8	1.350065
O2	C5	1.426849
O2	C12	1.336469
O3	C11	1.367025
O3	C15	1.361903
N4	C20	1.330327
N4	C12	1.313896
C5	C6	1.522601
C5	C7	1.517166
C5	H25	1.093398
C6	H27	1.098122
C6	H26	1.097399
C7	H28	1.091332
C7	H29	1.088638
C7	H30	1.088704
C8	C9	1.389397
C8	C10	1.394065
C9	H31	1.081292
C9	C13	1.389795
C10	C14	1.380309
C10	H32	1.082202
C11	C13	1.382081
C11	C14	1.391866
C12	C16	1.400275
C13	H33	1.082071
C14	H34	1.082368
C15	C18	1.388611
C15	C17	1.390080
C16	H35	1.081038
C16	C19	1.376286
C17	H36	1.082321
C17	C22	1.386631
C18	H37	1.082096
C18	C23	1.385454
C19	C21	1.393406
C19	H38	1.082201
C20	C21	1.379180
C20	H39	1.084102
C21	H40	1.080409
C22	H41	1.082175
C22	C24	1.386984
C23	C24	1.387055
C23	H42	1.082086
C24	H43	1.081472

Total SCF energy

	Value	Units
Total Energy	-1054.05750954	Eh
Nuclear Repulsion	1795.56652834	Eh
Electronic Energy	-2849.62403788	Eh
One Electron Energy	-4997.08996280	Eh
Two Electron Energy	2147.46592493	Eh
Potential Energy	-2103.57296052	Eh
Kinetic Energy	1049.51545098	Eh
Virial Ratio	2.00432777
Dispersion correction	-0.017144499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83659	-4.20463	0.63196
y	-1.29755	0.88945	-0.40811
z	-3.04098	3.19854	0.15756
μ [Debye]			1.95363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05750954	Eh
Final Single Point Energy	-1054.07465404
Nuclear Repulsion	1795.56652834	Eh
Dispersion correction	-0.017144499	Eh

Report data

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