Pyriproxyfen_CONF124_octanol

Title:	Pyriproxyfen_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349221
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_CONF124_octanol
O	2.311331	1.970791	-0.291632
O	2.780116	-0.723517	1.045199
O	-2.944338	0.537928	-1.113684
N	3.835489	-2.052815	-0.504236
C	3.743237	0.311281	0.819180
C	3.429611	1.115384	-0.434565
C	3.765248	1.155037	2.076675
C	1.045935	1.532949	-0.489436
C	0.039990	2.399203	-0.061874
C	0.686729	0.342305	-1.112345
C	-1.646180	0.885366	-0.845720
C	2.842699	-1.856915	0.336771
C	-1.295235	2.089437	-0.247047
C	-0.654699	0.018983	-1.273248
C	-3.944640	0.800679	-0.223930
C	1.813221	-2.783863	0.539392
C	-5.195552	1.074691	-0.763832
C	-3.769593	0.749041	1.154650
C	1.859180	-3.958815	-0.178085
C	3.865066	-3.195948	-1.189898
C	2.909176	-4.181729	-1.067945
C	-6.273311	1.301226	0.078683
C	-4.855520	0.990429	1.984988
C	-6.108914	1.268394	1.456897
H	4.730934	-0.131557	0.664382
H	4.277683	1.777583	-0.618782
H	3.345220	0.469508	-1.311961
H	4.463376	1.983447	1.957701
H	2.786558	1.571202	2.315155
H	4.098962	0.563545	2.929432
H	0.309948	3.335194	0.411650
H	1.423205	-0.352033	-1.491360
H	-2.050727	2.792627	0.080125
H	-0.923026	-0.914735	-1.751964
H	1.012624	-2.573656	1.236059
H	-5.320652	1.106637	-1.839228
H	-2.803082	0.520918	1.585968
H	1.080683	-4.699891	-0.049999
H	4.698869	-3.318835	-1.871914
H	2.977007	-5.090608	-1.649060
H	-7.244855	1.513903	-0.348869
H	-4.715593	0.953281	3.057873
H	-6.949102	1.454779	2.112721

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	C8	1.353536
O1	C6	1.415168
O2	C12	1.338050
O2	C5	1.431605
O3	C15	1.364296
O3	C11	1.370304
N4	C20	1.333327
N4	C12	1.315789
C5	C7	1.514497
C5	C6	1.522110
C5	H25	1.093441
C6	H26	1.091636
C6	H27	1.092749
C7	H30	1.090148
C7	H29	1.089908
C7	H28	1.089863
C8	C9	1.394679
C8	C10	1.390927
C9	C13	1.383138
C9	H31	1.083135
C10	C14	1.389193
C10	H32	1.080812
C11	C14	1.384353
C11	C13	1.389733
C12	C16	1.400040
C13	H33	1.082722
C14	H34	1.083050
C15	C18	1.390608
C15	C17	1.389733
C16	C19	1.377461
C16	H35	1.081891
C17	C22	1.386620
C17	H36	1.083119
C18	C23	1.388152
C18	H37	1.082691
C19	H38	1.082431
C19	C21	1.394286
C20	H39	1.084193
C20	C21	1.378536
C21	H40	1.080906
C22	C24	1.388372
C22	H41	1.082557
C23	C24	1.388215
C23	H42	1.082609
C24	H43	1.082017

Solvation input


CPCM Dielectric	-0.02274259Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07460763	Eh
Nuclear Repulsion	1930.03963044	Eh
Electronic Energy	-2984.11423807	Eh
One Electron Energy	-5267.21865561	Eh
Two Electron Energy	2283.10441754	Eh
Potential Energy	-2103.55202192	Eh
Kinetic Energy	1049.47741429	Eh
Virial Ratio	2.00438046
Dispersion correction	-0.020201158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91247	-4.46099	0.45148
y	0.83560	-1.50083	-0.66522
z	5.11076	-4.85544	0.25531
μ [Debye]			2.14408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07460763	Eh
Final Single Point Energy	-1054.09480879
CPCM Dielectric	-0.02274259	Eh
Nuclear Repulsion	1930.03963044	Eh
Dispersion correction	-0.020201158	Eh

Report data

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