Pyriproxyfen_CONF203_gas

Title:	Pyriproxyfen_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349321
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_CONF203_gas
O	2.198488	1.590808	-1.237687
O	2.884827	-0.640787	0.395376
O	-2.878837	2.191666	0.805441
N	3.583208	-2.631235	-0.505188
C	3.869018	0.055914	-0.358923
C	3.380281	1.489141	-0.483252
C	5.225739	-0.001620	0.321150
C	0.983226	1.700430	-0.656483
C	0.711664	1.552675	0.698964
C	-0.064808	2.004939	-1.525877
C	-1.620279	2.000870	0.299403
C	2.735975	-1.959369	0.240937
C	-0.588664	1.699300	1.167275
C	-1.354268	2.155479	-1.055622
C	-3.901878	1.405031	0.376728
C	1.656024	-2.551489	0.906150
C	-5.186249	1.895918	0.585585
C	-3.718908	0.159652	-0.213540
C	1.490523	-3.910520	0.768702
C	3.404225	-3.943514	-0.632312
C	2.382138	-4.636613	-0.018540
C	-6.281893	1.142076	0.202054
C	-4.828248	-0.580431	-0.597752
C	-6.111853	-0.098300	-0.397372
H	3.942545	-0.381917	-1.358478
H	3.284545	1.956006	0.503405
H	4.140038	2.056350	-1.027129
H	5.582782	-1.027679	0.379480
H	5.960758	0.572118	-0.244991
H	5.182526	0.408602	1.331305
H	1.483993	1.293659	1.407248
H	0.146102	2.130148	-2.579783
H	-0.796003	1.578811	2.222597
H	-2.153418	2.399329	-1.744097
H	0.979018	-1.947618	1.494311
H	-5.314428	2.865474	1.048889
H	-2.724887	-0.236662	-0.373111
H	0.667650	-4.406787	1.266286
H	4.123336	-4.459102	-1.258456
H	2.281924	-5.704313	-0.149358
H	-7.277210	1.533317	0.367587
H	-4.679342	-1.548499	-1.058034
H	-6.969846	-0.681696	-0.702263

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	1.405754
O1	C8	1.351546
O2	C12	1.335914
O2	C5	1.422319
O3	C11	1.369834
O3	C15	1.359854
N4	C12	1.313739
N4	C20	1.330516
C5	H25	1.093715
C5	C6	1.519362
C5	C7	1.518717
C6	H27	1.093050
C6	H26	1.095728
C7	H29	1.090845
C7	H30	1.091129
C7	H28	1.087970
C8	C9	1.390257
C8	C10	1.395330
C9	C13	1.389844
C9	H31	1.079466
C10	C14	1.380764
C10	H32	1.082071
C11	C14	1.389517
C11	C13	1.381440
C12	C16	1.399789
C13	H33	1.082225
C14	H34	1.082636
C15	C18	1.390275
C15	C17	1.390755
C16	H35	1.081171
C16	C19	1.375953
C17	H36	1.082183
C17	C22	1.384128
C18	C23	1.387796
C18	H37	1.081945
C19	C21	1.393534
C19	H38	1.082123
C20	H39	1.083978
C20	C21	1.379045
C21	H40	1.080342
C22	H41	1.082186
C22	C24	1.388077
C23	H42	1.082214
C23	C24	1.385729
C24	H43	1.081416

Total SCF energy

	Value	Units
Total Energy	-1054.05527218	Eh
Nuclear Repulsion	1906.38122713	Eh
Electronic Energy	-2960.43649931	Eh
One Electron Energy	-5218.88432085	Eh
Two Electron Energy	2258.44782153	Eh
Potential Energy	-2103.58139344	Eh
Kinetic Energy	1049.52612126	Eh
Virial Ratio	2.00431542
Dispersion correction	-0.018847176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45554	-6.88003	0.57550
y	-3.60893	3.01524	-0.59369
z	0.25343	-0.14291	0.11052
μ [Debye]			2.12036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05527218	Eh
Final Single Point Energy	-1054.07411935
Nuclear Repulsion	1906.38122713	Eh
Dispersion correction	-0.018847176	Eh

Report data

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