Pyriproxyfen_CONF401_octanol

Title:	Pyriproxyfen_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349165
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_CONF401_octanol
O	1.561242	0.575732	0.395646
O	3.980077	-0.744652	0.964529
O	-3.769860	0.485448	-0.960327
N	4.350568	-2.124932	-0.837259
C	3.916937	0.393843	0.101559
C	2.569538	0.477845	-0.590049
C	4.229366	1.600490	0.962402
C	0.270597	0.580476	0.002724
C	-0.148758	0.567183	-1.322975
C	-0.685907	0.595989	1.019239
C	-2.447232	0.574310	-0.608877
C	4.186247	-1.965864	0.458042
C	-1.506636	0.572039	-1.621763
C	-2.034730	0.586264	0.719414
C	-4.695597	1.312017	-0.393998
C	4.223043	-3.024557	1.373302
C	-4.405012	2.606126	0.022930
C	-5.989294	0.813493	-0.293392
C	4.444079	-4.290990	0.879645
C	4.563067	-3.357841	-1.298445
C	4.620699	-4.473693	-0.491269
C	-5.421123	3.392445	0.549563
C	-6.994639	1.614488	0.226027
C	-6.716393	2.905358	0.655534
H	4.668879	0.309066	-0.687841
H	2.571700	1.358385	-1.243243
H	2.411693	-0.401999	-1.221464
H	4.163385	2.509434	0.364419
H	3.542979	1.699057	1.803573
H	5.244059	1.539187	1.356510
H	0.557580	0.557998	-2.141827
H	-0.363803	0.602409	2.053204
H	-1.826609	0.561579	-2.656269
H	-2.759427	0.581112	1.524396
H	4.081913	-2.840857	2.430177
H	-3.402787	3.006627	-0.062522
H	-6.202652	-0.195298	-0.624917
H	4.480091	-5.135703	1.555507
H	4.691851	-3.446991	-2.371239
H	4.795030	-5.452744	-0.914889
H	-5.192810	4.399481	0.874700
H	-8.000473	1.221340	0.301172
H	-7.501695	3.526049	1.066405

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	1.413449
O1	C8	1.349139
O2	C5	1.429991
O2	C12	1.338056
O3	C11	1.371407
O3	C15	1.364160
N4	C12	1.315336
N4	C20	1.333384
C5	H25	1.093506
C5	C6	1.516859
C5	C7	1.514813
C6	H26	1.096366
C6	H27	1.094406
C7	H28	1.090008
C7	H30	1.090267
C7	H29	1.090143
C8	C10	1.395867
C8	C9	1.390508
C9	H31	1.081442
C9	C13	1.390371
C10	H32	1.082994
C10	C14	1.381779
C11	C14	1.390920
C11	C13	1.382268
C12	C16	1.399959
C13	H33	1.082910
C14	H34	1.083147
C15	C17	1.390319
C15	C18	1.390072
C16	C19	1.377101
C16	H35	1.081965
C17	H36	1.082662
C17	C22	1.388568
C18	C23	1.386401
C18	H37	1.083093
C19	H38	1.082417
C19	C21	1.394267
C20	C21	1.378398
C20	H39	1.084168
C21	H40	1.080919
C22	H41	1.082572
C22	C24	1.387879
C23	H42	1.082550
C23	C24	1.388612
C24	H43	1.082022

Solvation input


CPCM Dielectric	-0.02373707Eh
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	-1054.07825827	Eh
Nuclear Repulsion	1843.46648544	Eh
Electronic Energy	-2897.54474371	Eh
One Electron Energy	-5094.17882553	Eh
Two Electron Energy	2196.63408182	Eh
Potential Energy	-2103.56355122	Eh
Kinetic Energy	1049.48529295	Eh
Virial Ratio	2.00437640
Dispersion correction	-0.017412449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69977	-4.96987	0.72990
y	4.25810	-4.36813	-0.11003
z	1.30433	-1.39961	-0.09528
μ [Debye]			1.89179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07825827	Eh
Final Single Point Energy	-1054.09567072
CPCM Dielectric	-0.02373707	Eh
Nuclear Repulsion	1843.46648544	Eh
Dispersion correction	-0.017412449	Eh

Report data

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