Pyriproxyfen_CONF55_water

Title:	Pyriproxyfen_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349004
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_CONF55_water
O	2.334340	1.132016	1.292415
O	4.035112	-0.792747	0.205518
O	-2.492818	0.575034	-1.301838
N	2.177475	-1.590352	-0.900209
C	3.969951	0.491242	-0.426237
C	3.515011	1.513785	0.608033
C	5.349279	0.838642	-0.940779
C	1.152899	1.068341	0.624685
C	0.894856	1.703198	-0.583505
C	0.153876	0.302616	1.223299
C	-1.321656	0.770220	-0.606329
C	2.965581	-1.611633	0.154084
C	-0.345377	1.555171	-1.192007
C	-1.075812	0.146356	0.611113
C	-3.696819	0.691757	-0.659974
C	2.782513	-2.479188	1.232877
C	-3.914016	1.588423	0.379677
C	-4.731914	-0.104265	-1.134048
C	1.704798	-3.339405	1.191760
C	1.130512	-2.413797	-0.915752
C	0.844764	-3.306177	0.097620
C	-5.178989	1.675122	0.945245
C	-5.992080	0.000592	-0.564690
C	-6.222106	0.885704	0.480305
H	3.273506	0.453189	-1.264695
H	4.272290	1.609633	1.387941
H	3.414670	2.495214	0.134339
H	6.086675	0.855022	-0.136829
H	5.675011	0.123439	-1.695454
H	5.335662	1.825006	-1.404347
H	1.639718	2.313288	-1.076116
H	0.353009	-0.196421	2.163410
H	-0.539320	2.046036	-2.137188
H	-1.829621	-0.473950	1.079590
H	3.464302	-2.463973	2.072499
H	-3.114749	2.219349	0.747168
H	-4.548924	-0.797954	-1.944933
H	1.527018	-4.022907	2.011542
H	0.494422	-2.357006	-1.791310
H	-0.017504	-3.954343	0.033776
H	-5.346732	2.373698	1.754537
H	-6.795222	-0.621462	-0.937700
H	-7.204579	0.961290	0.926448

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	1.417078
O1	C8	1.358573
O2	C5	1.432476
O2	C12	1.348005
O3	C11	1.376027
O3	C15	1.369391
N4	C12	1.316472
N4	C20	1.332079
C5	C7	1.512609
C5	C6	1.523903
C5	H25	1.090640
C6	H27	1.094375
C6	H26	1.091290
C7	H30	1.089952
C7	H28	1.091035
C7	H29	1.089565
C8	C9	1.389011
C8	C10	1.393815
C9	H31	1.081524
C9	C13	1.389376
C10	H32	1.082821
C10	C14	1.382506
C11	C13	1.382855
C11	C14	1.389896
C12	C16	1.396410
C13	H33	1.082557
C14	H34	1.082810
C15	C17	1.389985
C15	C18	1.389179
C16	H35	1.081681
C16	C19	1.379541
C17	C22	1.388359
C17	H36	1.082564
C18	H37	1.082693
C18	C23	1.386788
C19	C21	1.392087
C19	H38	1.082046
C20	C21	1.380187
C20	H39	1.083715
C21	H40	1.080602
C22	C24	1.388324
C22	H41	1.082174
C23	H42	1.082185
C23	C24	1.388650
C24	H43	1.081670

Solvation input


CPCM Dielectric	-0.03030100Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06496411	Eh
Nuclear Repulsion	1985.01036421	Eh
Electronic Energy	-3039.07532832	Eh
One Electron Energy	-5377.86802561	Eh
Two Electron Energy	2338.79269729	Eh
Potential Energy	-2103.53785445	Eh
Kinetic Energy	1049.47289034	Eh
Virial Ratio	2.00437560
Dispersion correction	-0.022332476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69333	-5.58639	0.10694
y	2.55145	-2.32662	0.22483
z	0.10559	0.32973	0.43532
μ [Debye]			1.27467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06496411	Eh
Final Single Point Energy	-1054.08729658
CPCM Dielectric	-0.030301	Eh
Nuclear Repulsion	1985.01036421	Eh
Dispersion correction	-0.022332476	Eh

Report data

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