Pyriproxyfen_CONF58_gas

Title:	Pyriproxyfen_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349263
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_CONF58_gas
O	2.086422	1.239112	1.074920
O	4.188979	-0.515179	0.336329
O	-2.737330	0.141884	-1.329284
N	2.305631	-1.627786	-0.362311
C	3.856811	0.591808	-0.494914
C	3.222478	1.675114	0.372066
C	5.138354	1.095300	-1.128575
C	0.921942	1.020457	0.424234
C	-0.040900	0.305710	1.135153
C	0.631370	1.454740	-0.861754
C	-1.552486	0.459911	-0.719834
C	3.318716	-1.526832	0.465370
C	-1.266649	0.023384	0.569091
C	-0.608389	1.178623	-1.426242
C	-3.905896	0.554285	-0.768047
C	3.565990	-2.448387	1.488784
C	-5.045867	-0.164811	-1.108630
C	-3.999269	1.652135	0.079521
C	2.686435	-3.499273	1.626967
C	1.460564	-2.641545	-0.212883
C	1.599090	-3.607385	0.762993
C	-6.275921	0.216248	-0.600226
C	-5.238654	2.017077	0.584990
C	-6.380867	1.305305	0.253648
H	3.162046	0.270899	-1.273856
H	3.934673	1.981227	1.141173
H	3.013861	2.562641	-0.238132
H	4.933727	1.950580	-1.773281
H	5.865475	1.404442	-0.376324
H	5.594758	0.320103	-1.742269
H	0.194837	-0.046798	2.130603
H	1.350700	2.007469	-1.450287
H	-2.000315	-0.545312	1.126238
H	-0.832394	1.515692	-2.429834
H	4.416487	-2.324219	2.144357
H	-4.958101	-1.015900	-1.771251
H	-3.118364	2.222176	0.343587
H	2.840706	-4.231384	2.408977
H	0.630204	-2.669641	-0.908959
H	0.885550	-4.414188	0.848333
H	-7.158490	-0.349324	-0.868860
H	-5.305607	2.872274	1.244748
H	-7.342432	1.596594	0.653515

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	1.405249
O1	C8	1.351746
O2	C12	1.340691
O2	C5	1.423629
O3	C11	1.369827
O3	C15	1.360371
N4	C20	1.328222
N4	C12	1.312093
C5	C7	1.515712
C5	C6	1.525642
C5	H25	1.091985
C6	H27	1.097072
C6	H26	1.091995
C7	H30	1.088970
C7	H28	1.090423
C7	H29	1.090942
C8	C10	1.388092
C8	C9	1.394035
C9	H31	1.082014
C9	C13	1.379346
C10	C14	1.389924
C10	H32	1.081349
C11	C14	1.380898
C11	C13	1.390535
C12	C16	1.399208
C13	H33	1.082633
C14	H34	1.082123
C15	C18	1.390095
C15	C17	1.390191
C16	H35	1.080990
C16	C19	1.377343
C17	C22	1.384454
C17	H36	1.082184
C18	C23	1.387356
C18	H37	1.081976
C19	C21	1.393003
C19	H38	1.082278
C20	C21	1.379989
C20	H39	1.083886
C21	H40	1.080441
C22	H41	1.082111
C22	C24	1.387862
C23	C24	1.386022
C23	H42	1.082185
C24	H43	1.081365

Total SCF energy

	Value	Units
Total Energy	-1054.05305832	Eh
Nuclear Repulsion	1958.31327179	Eh
Electronic Energy	-3012.36633011	Eh
One Electron Energy	-5323.03036731	Eh
Two Electron Energy	2310.66403720	Eh
Potential Energy	-2103.59586431	Eh
Kinetic Energy	1049.54280600	Eh
Virial Ratio	2.00429735
Dispersion correction	-0.021231517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79410	-5.28830	0.50580
y	3.46845	-3.40369	0.06476
z	-0.78475	0.95384	0.16909
μ [Debye]			1.36555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05305832	Eh
Final Single Point Energy	-1054.07428983
Nuclear Repulsion	1958.31327179	Eh
Dispersion correction	-0.021231517	Eh

Report data

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