Pyriproxyfen_CONF73_gas

Title:	Pyriproxyfen_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349249
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_CONF73_gas
O	2.275146	1.652008	0.413027
O	4.045100	-0.444484	-0.074570
O	-2.813173	-0.428209	0.251190
N	2.134599	-1.720336	-0.082542
C	3.570927	0.306213	-1.185765
C	3.145937	1.687235	-0.688971
C	4.696813	0.427006	-2.193661
C	1.016480	1.173270	0.284347
C	0.337941	1.032161	-0.920489
C	0.383823	0.805067	1.467779
C	-1.568461	0.143412	0.242784
C	3.213104	-1.301176	0.537842
C	-0.946409	0.509458	-0.939643
C	-0.902729	0.301139	1.448811
C	-3.856764	0.230958	-0.321448
C	3.568459	-1.721657	1.822655
C	-4.911450	-0.549993	-0.779113
C	-3.915416	1.616033	-0.426239
C	2.725660	-2.606021	2.460706
C	1.324221	-2.561091	0.548926
C	1.566447	-3.037326	1.821647
C	-6.021926	0.056843	-1.341315
C	-5.031417	2.207921	-0.998884
C	-6.087904	1.437825	-1.459946
H	2.726613	-0.212926	-1.642844
H	4.023922	2.231115	-0.334769
H	2.731123	2.263208	-1.526232
H	5.577655	0.900044	-1.757431
H	4.987001	-0.554217	-2.566311
H	4.380909	1.025447	-3.048961
H	0.795817	1.304587	-1.861751
H	0.918036	0.904218	2.403341
H	-1.459037	0.386493	-1.885232
H	-1.388087	0.009747	2.370975
H	4.470405	-1.351713	2.289816
H	-4.853098	-1.626815	-0.689430
H	-3.102356	2.231224	-0.063880
H	2.962856	-2.952326	3.458318
H	0.435820	-2.860160	0.004897
H	0.876237	-3.718902	2.297379
H	-6.838707	-0.557844	-1.696363
H	-5.072171	3.286353	-1.078730
H	-6.953572	1.907939	-1.906131

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	1.404962
O1	C8	1.352771
O2	C12	1.342083
O2	C5	1.422371
O3	C11	1.369719
O3	C15	1.360697
N4	C12	1.312914
N4	C20	1.327529
C5	H25	1.091464
C5	C6	1.527954
C5	C7	1.515937
C6	H26	1.091843
C6	H27	1.097644
C7	H30	1.090626
C7	H28	1.090846
C7	H29	1.088979
C8	C9	1.389948
C8	C10	1.391524
C9	C13	1.386773
C9	H31	1.081592
C10	C14	1.381854
C10	H32	1.081892
C11	C14	1.386571
C11	C13	1.385306
C12	C16	1.397793
C13	H33	1.082611
C14	H34	1.082067
C15	C17	1.389858
C15	C18	1.390271
C16	H35	1.081020
C16	C19	1.378230
C17	H36	1.082125
C17	C22	1.384730
C18	H37	1.082049
C18	C23	1.386979
C19	C21	1.392191
C19	H38	1.082321
C20	C21	1.380323
C20	H39	1.083820
C21	H40	1.080397
C22	H41	1.082142
C22	C24	1.387637
C23	H42	1.082151
C23	C24	1.386287
C24	H43	1.081420

Total SCF energy

	Value	Units
Total Energy	-1054.05173925	Eh
Nuclear Repulsion	1979.87477204	Eh
Electronic Energy	-3033.92651129	Eh
One Electron Energy	-5366.16933111	Eh
Two Electron Energy	2332.24281982	Eh
Potential Energy	-2103.59419646	Eh
Kinetic Energy	1049.54245721	Eh
Virial Ratio	2.00429643
Dispersion correction	-0.022089711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02296	-4.64791	0.37506
y	2.85090	-2.71028	0.14063
z	-6.41856	6.15880	-0.25976
μ [Debye]			1.21348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05173925	Eh
Final Single Point Energy	-1054.07382896
Nuclear Repulsion	1979.87477204	Eh
Dispersion correction	-0.022089711	Eh

Report data

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