Pyriproxyfen_CONF458_gas

Title:	Pyriproxyfen_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349281
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_CONF458_gas
O	2.032839	1.036092	0.084316
O	3.981795	-0.899651	0.642432
O	-3.219984	2.646650	-0.094598
N	3.288544	-2.691800	-0.614895
C	4.032283	-0.092349	-0.529054
C	2.639600	0.327910	-0.967922
C	4.930434	1.085828	-0.203401
C	0.740706	1.396514	-0.033801
C	-0.016744	1.248407	-1.192301
C	0.149685	1.957904	1.096684
C	-1.925163	2.201078	-0.083054
C	3.580292	-2.169576	0.556438
C	-1.344133	1.654678	-1.213198
C	-1.174408	2.351444	1.074089
C	-4.238403	1.755210	-0.230611
C	3.502935	-2.886675	1.756961
C	-5.485517	2.292123	-0.533802
C	-4.092681	0.383426	-0.060625
C	3.102128	-4.201035	1.692903
C	2.903634	-3.964963	-0.658206
C	2.791628	-4.766738	0.457476
C	-6.580329	1.456722	-0.668040
C	-5.200778	-0.440469	-0.204309
C	-6.446343	0.084077	-0.508216
H	4.461159	-0.664803	-1.357710
H	2.737645	0.953864	-1.865740
H	2.051254	-0.553646	-1.242046
H	5.933274	0.746135	0.052535
H	5.012371	1.741411	-1.070446
H	4.542424	1.671252	0.628424
H	0.407621	0.827380	-2.093101
H	0.739575	2.072638	1.996472
H	-1.924291	1.542561	-2.120393
H	-1.630414	2.781842	1.956027
H	3.751008	-2.407718	2.693688
H	-5.585340	3.362214	-0.660403
H	-3.130869	-0.046623	0.184399
H	3.028551	-4.787711	2.599211
H	2.672149	-4.354715	-1.642935
H	2.472749	-5.795167	0.369369
H	-7.546139	1.883736	-0.904590
H	-5.080928	-1.507802	-0.071252
H	-7.302996	-0.566709	-0.618136

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	1.346649
O1	C6	1.406018
O2	C5	1.423610
O2	C12	1.334657
O3	C11	1.369390
O3	C15	1.360273
N4	C12	1.315240
N4	C20	1.330780
C5	C7	1.516847
C5	H25	1.094673
C5	C6	1.519470
C6	H26	1.098867
C6	H27	1.094731
C7	H28	1.089304
C7	H30	1.088672
C7	H29	1.090078
C8	C9	1.392045
C8	C10	1.393722
C9	C13	1.388328
C9	H31	1.081106
C10	H32	1.082013
C10	C14	1.381523
C11	C13	1.383248
C11	C14	1.387524
C12	C16	1.400525
C13	H33	1.082662
C14	H34	1.082127
C15	C17	1.391220
C15	C18	1.389936
C16	H35	1.080924
C16	C19	1.375606
C17	H36	1.082168
C17	C22	1.383665
C18	H37	1.081694
C18	C23	1.388282
C19	H38	1.082126
C19	C21	1.393811
C20	C21	1.378454
C20	H39	1.084059
C21	H40	1.080330
C22	C24	1.388398
C22	H41	1.082167
C23	C24	1.385258
C23	H42	1.082251
C24	H43	1.081415

Total SCF energy

	Value	Units
Total Energy	-1054.05722748	Eh
Nuclear Repulsion	1867.37136882	Eh
Electronic Energy	-2921.42859631	Eh
One Electron Energy	-5140.84133451	Eh
Two Electron Energy	2219.41273820	Eh
Potential Energy	-2103.58825089	Eh
Kinetic Energy	1049.53102341	Eh
Virial Ratio	2.00431260
Dispersion correction	-0.017630334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39021	-4.89804	0.49217
y	-2.87122	2.07888	-0.79234
z	-2.56888	2.40869	-0.16019
μ [Debye]			2.40559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05722748	Eh
Final Single Point Energy	-1054.07485782
Nuclear Repulsion	1867.37136882	Eh
Dispersion correction	-0.017630334	Eh

Report data

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