Pyriproxyfen_CONF220_octanol

Title:	Pyriproxyfen_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349199
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_CONF220_octanol
O	1.594919	0.959957	-0.549210
O	4.545621	-0.953933	0.267237
O	-3.552941	2.204089	0.938281
N	3.340845	-2.817483	-0.340542
C	3.696305	-0.125042	-0.530327
C	2.430186	0.163915	0.267982
C	4.490782	1.122663	-0.851868
C	0.345973	1.240218	-0.122684
C	-0.460390	1.958854	-1.007318
C	-0.166136	0.862479	1.113392
C	-2.275778	1.874114	0.557238
C	4.336427	-2.276214	0.326031
C	-1.759854	2.280099	-0.669177
C	-1.481558	1.172339	1.442711
C	-4.606770	1.826849	0.158400
C	5.223127	-3.014042	1.118458
C	-5.781628	2.553898	0.316637
C	-4.556531	0.758740	-0.730658
C	5.030748	-4.375508	1.196376
C	3.169207	-4.136887	-0.255205
C	3.978258	-4.962734	0.495780
C	-6.904305	2.213199	-0.421387
C	-5.687876	0.436099	-1.468604
C	-6.863396	1.158033	-1.323719
H	3.428816	-0.645599	-1.453981
H	1.927990	-0.772650	0.530532
H	2.684718	0.688623	1.197089
H	5.400420	0.871160	-1.398178
H	3.909766	1.794847	-1.481779
H	4.770833	1.664732	0.053241
H	-0.059530	2.265991	-1.965335
H	0.430243	0.318155	1.832891
H	-2.370715	2.842394	-1.364801
H	-1.879806	0.865253	2.401713
H	6.028706	-2.522014	1.647027
H	-5.811268	3.381144	1.015097
H	-3.653332	0.175305	-0.854549
H	5.694604	-4.980718	1.800224
H	2.336649	-4.544484	-0.817317
H	3.794746	-6.027170	0.535550
H	-7.814883	2.784619	-0.294455
H	-5.642600	-0.394133	-2.161926
H	-7.738615	0.899917	-1.905108

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	1.413915
O1	C8	1.349199
O2	C5	1.429862
O2	C12	1.340017
O3	C15	1.364214
O3	C11	1.373034
N4	C12	1.314715
N4	C20	1.333255
C5	C6	1.524418
C5	H25	1.093465
C5	C7	1.513721
C6	H27	1.096971
C6	H26	1.094663
C7	H29	1.089128
C7	H28	1.090481
C7	H30	1.091554
C8	C10	1.390261
C8	C9	1.396151
C9	C13	1.380632
C9	H31	1.082967
C10	H32	1.081497
C10	C14	1.390971
C11	C13	1.391077
C11	C14	1.381063
C12	C16	1.399488
C13	H33	1.083153
C14	H34	1.082861
C15	C17	1.390658
C15	C18	1.390613
C16	C19	1.377197
C16	H35	1.081866
C17	H36	1.083079
C17	C22	1.386059
C18	C23	1.388742
C18	H37	1.082365
C19	H38	1.082412
C19	C21	1.394060
C20	H39	1.084093
C20	C21	1.378610
C21	H40	1.080871
C22	H41	1.082490
C22	C24	1.388975
C23	H42	1.082604
C23	C24	1.387093
C24	H43	1.081964

Solvation input


CPCM Dielectric	-0.02188585Eh
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	-1054.07781402	Eh
Nuclear Repulsion	1828.64868257	Eh
Electronic Energy	-2882.72649659	Eh
One Electron Energy	-5064.16040693	Eh
Two Electron Energy	2181.43391034	Eh
Potential Energy	-2103.55791684	Eh
Kinetic Energy	1049.48010282	Eh
Virial Ratio	2.00438094
Dispersion correction	-0.017334616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18679	-4.43827	0.74852
y	-1.42020	0.39234	-1.02787
z	-2.41936	2.60374	0.18438
μ [Debye]			3.26578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07781402	Eh
Final Single Point Energy	-1054.09514864
CPCM Dielectric	-0.02188585	Eh
Nuclear Repulsion	1828.64868257	Eh
Dispersion correction	-0.017334616	Eh

Report data

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