Pyriproxyfen_CONF85_octanol

Title:	Pyriproxyfen_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349110
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_CONF85_octanol
O	2.633261	1.647430	-1.165370
O	3.271535	-0.310846	0.811726
O	-2.349229	0.864632	1.054681
N	2.445665	-2.149834	-0.293106
C	4.172174	-0.025415	-0.261763
C	3.438068	0.522785	-1.481836
C	5.183877	0.952916	0.297604
C	1.387529	1.415834	-0.664595
C	0.496136	0.515548	-1.239403
C	0.990565	2.148509	0.447581
C	-1.147242	1.056345	0.426470
C	2.380302	-1.304234	0.712144
C	-0.761874	0.325321	-0.688535
C	-0.275877	1.980522	0.984113
C	-3.468102	0.605204	0.312468
C	1.407946	-1.373047	1.716379
C	-3.770997	1.322170	-0.839391
C	-4.329932	-0.376553	0.780735
C	0.456673	-2.363686	1.618650
C	1.518134	-3.104765	-0.370952
C	0.500320	-3.254752	0.546998
C	-4.941459	1.037812	-1.526900
C	-5.503351	-0.642392	0.088996
C	-5.811491	0.056844	-1.069536
H	4.684525	-0.939770	-0.578705
H	4.183424	0.863235	-2.203071
H	2.860295	-0.262520	-1.971229
H	5.692096	0.536148	1.167593
H	5.942610	1.169372	-0.454352
H	4.721825	1.896071	0.591283
H	0.768368	-0.057966	-2.115747
H	1.677486	2.854456	0.897537
H	-1.429110	-0.400312	-1.136128
H	-0.578077	2.552350	1.852771
H	1.405134	-0.656093	2.526436
H	-3.104335	2.095661	-1.199875
H	-4.081645	-0.925962	1.680405
H	-0.321939	-2.442200	2.366536
H	1.599640	-3.776963	-1.217715
H	-0.234086	-4.039612	0.432611
H	-5.175488	1.594151	-2.425497
H	-6.174334	-1.408494	0.455751
H	-6.722706	-0.158840	-1.611694

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	1.418694
O1	C8	1.362447
O2	C5	1.430035
O2	C12	1.338295
O3	C15	1.367501
O3	C11	1.369736
N4	C12	1.315234
N4	C20	1.333517
C5	C7	1.514452
C5	C6	1.525783
C5	H25	1.094989
C6	H26	1.091623
C6	H27	1.090885
C7	H30	1.090541
C7	H28	1.090350
C7	H29	1.089939
C8	C10	1.389722
C8	C9	1.391223
C9	C13	1.386445
C9	H31	1.082131
C10	H32	1.082904
C10	C14	1.385627
C11	C13	1.387855
C11	C14	1.387208
C12	C16	1.399535
C13	H33	1.082629
C14	H34	1.082995
C15	C17	1.390167
C15	C18	1.387758
C16	H35	1.081769
C16	C19	1.376894
C17	H36	1.082901
C17	C22	1.386906
C18	H37	1.083006
C18	C23	1.387835
C19	C21	1.394397
C19	H38	1.082467
C20	C21	1.378794
C20	H39	1.084205
C21	H40	1.080945
C22	H41	1.082478
C22	C24	1.388681
C23	H42	1.082423
C23	C24	1.387832
C24	H43	1.082020

Solvation input


CPCM Dielectric	-0.02312940Eh
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	-1054.07306458	Eh
Nuclear Repulsion	2019.55510767	Eh
Electronic Energy	-3073.62817225	Eh
One Electron Energy	-5446.66879710	Eh
Two Electron Energy	2373.04062485	Eh
Potential Energy	-2103.57214141	Eh
Kinetic Energy	1049.49907682	Eh
Virial Ratio	2.00435826
Dispersion correction	-0.023443270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43376	-5.62972	-0.19596
y	-1.25540	0.45000	-0.80541
z	-2.84205	2.38974	-0.45231
μ [Debye]			2.40017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07306458	Eh
Final Single Point Energy	-1054.09650785
CPCM Dielectric	-0.0231294	Eh
Nuclear Repulsion	2019.55510767	Eh
Dispersion correction	-0.023443270	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License