Pyriproxyfen_CONF186_gas

Title:	Pyriproxyfen_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349328
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_CONF186_gas
O	2.254785	1.720956	-1.127167
O	2.866669	-0.637336	0.372153
O	-2.834017	2.083330	0.944940
N	3.475457	-2.598955	-0.648730
C	3.866751	0.065105	-0.355796
C	3.432800	1.521090	-0.387345
C	5.229462	-0.083024	0.298177
C	1.036851	1.766964	-0.541587
C	-0.021323	2.073126	-1.397919
C	0.771510	1.560916	0.807289
C	-1.574001	1.950434	0.425635
C	2.663178	-1.937817	0.144313
C	-1.314141	2.167467	-0.922062
C	-0.531835	1.648482	1.280854
C	-3.853103	1.330570	0.450719
C	1.566984	-2.523571	0.788414
C	-5.139225	1.809668	0.674671
C	-3.663884	0.125880	-0.216790
C	1.346131	-3.865234	0.577564
C	3.242987	-3.894167	-0.846356
C	2.200875	-4.580311	-0.259120
C	-6.230969	1.084459	0.229278
C	-4.768910	-0.584923	-0.663293
C	-6.054441	-0.114095	-0.447968
H	3.909964	-0.315653	-1.380237
H	3.360806	1.928192	0.627439
H	4.211058	2.091839	-0.899717
H	5.980882	0.480965	-0.255832
H	5.220697	0.283855	1.325652
H	5.539787	-1.125728	0.305353
H	0.184108	2.244579	-2.446403
H	1.551401	1.301898	1.507035
H	-2.120495	2.413912	-1.601135
H	-0.734018	1.482411	2.330990
H	0.920714	-1.926819	1.417060
H	-5.271961	2.747711	1.197728
H	-2.668115	-0.261003	-0.388310
H	0.509279	-4.356222	1.056716
H	3.934130	-4.401862	-1.509356
H	2.057613	-5.634387	-0.447820
H	-7.228013	1.465880	0.406901
H	-4.615698	-1.521226	-1.183920
H	-6.909257	-0.674691	-0.800848

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	1.405348
O1	C8	1.352177
O2	C12	1.335878
O2	C5	1.422497
O3	C11	1.369299
O3	C15	1.359941
N4	C12	1.313704
N4	C20	1.330666
C5	H25	1.093766
C5	C6	1.519606
C5	C7	1.518751
C6	H27	1.092687
C6	H26	1.095765
C7	H28	1.090707
C7	H29	1.091046
C7	H30	1.087927
C8	C9	1.395268
C8	C10	1.390082
C9	C13	1.380840
C9	H31	1.082089
C10	C14	1.389475
C10	H32	1.079335
C11	C13	1.389575
C11	C14	1.381551
C12	C16	1.399863
C13	H33	1.082627
C14	H34	1.082240
C15	C18	1.390198
C15	C17	1.390611
C16	H35	1.081191
C16	C19	1.375970
C17	H36	1.082189
C17	C22	1.384272
C18	C23	1.387692
C18	H37	1.081967
C19	C21	1.393543
C19	H38	1.082117
C20	H39	1.083975
C20	C21	1.378999
C21	H40	1.080374
C22	H41	1.082187
C22	C24	1.387932
C23	H42	1.082215
C23	C24	1.385869
C24	H43	1.081435

Total SCF energy

	Value	Units
Total Energy	-1054.05512859	Eh
Nuclear Repulsion	1912.92429079	Eh
Electronic Energy	-2966.97941938	Eh
One Electron Energy	-5231.97452994	Eh
Two Electron Energy	2264.99511056	Eh
Potential Energy	-2103.58227119	Eh
Kinetic Energy	1049.52714260	Eh
Virial Ratio	2.00431431
Dispersion correction	-0.018987991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42631	-6.87629	0.55002
y	-3.77204	3.16726	-0.60478
z	-0.07459	0.14669	0.07210
μ [Debye]			2.08595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05512859	Eh
Final Single Point Energy	-1054.07411658
Nuclear Repulsion	1912.92429079	Eh
Dispersion correction	-0.018987991	Eh

Report data

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