Pyriproxyfen_CONF302_octanol

Title:	Pyriproxyfen_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349184
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_CONF302_octanol
O	2.268945	1.687361	0.389167
O	3.603558	-0.809669	0.177239
O	-3.196747	2.361792	0.440330
N	2.368496	-2.737234	-0.034286
C	2.934199	-0.239187	-0.952204
C	3.000564	1.262492	-0.744921
C	3.615757	-0.640189	-2.245485
C	0.922646	1.802018	0.316007
C	0.170812	1.654130	-0.846959
C	0.269066	2.113358	1.507424
C	-1.846762	2.130389	0.373281
C	3.329923	-2.062151	0.557046
C	-1.206407	1.829119	-0.817282
C	-1.105466	2.269155	1.538067
C	-4.069205	1.512035	-0.176224
C	4.109168	-2.584540	1.596677
C	-5.247850	2.069793	-0.655722
C	-3.839627	0.145170	-0.289861
C	3.842000	-3.868728	2.015926
C	2.121047	-3.978134	0.386002
C	2.820013	-4.592740	1.403113
C	-6.199499	1.255207	-1.251032
C	-4.797308	-0.655021	-0.897144
C	-5.977968	-0.109056	-1.381584
H	1.894067	-0.574196	-0.969850
H	4.032892	1.566639	-0.560683
H	2.677924	1.780054	-1.652868
H	3.629358	-1.723162	-2.366153
H	3.074536	-0.224344	-3.096490
H	4.644358	-0.277109	-2.287258
H	0.627883	1.412684	-1.796617
H	0.844208	2.229125	2.417801
H	-1.767245	1.724815	-1.737858
H	-1.600865	2.506615	2.471320
H	4.893541	-1.991486	2.047890
H	-5.417124	3.135189	-0.559442
H	-2.929628	-0.300810	0.090943
H	4.424692	-4.308242	2.815355
H	1.317901	-4.500195	-0.121708
H	2.580928	-5.602654	1.705342
H	-7.115947	1.695357	-1.622758
H	-4.614751	-1.718413	-0.985895
H	-6.718621	-0.740877	-1.853814

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	1.353152
O1	C6	1.414898
O2	C5	1.431479
O2	C12	1.337102
O3	C11	1.371314
O3	C15	1.365067
N4	C12	1.315201
N4	C20	1.333306
C5	C6	1.517370
C5	H25	1.092894
C5	C7	1.515882
C6	H26	1.091856
C6	H27	1.093771
C7	H28	1.089760
C7	H29	1.090897
C7	H30	1.091601
C8	C10	1.394121
C8	C9	1.392701
C9	H31	1.081231
C9	C13	1.388609
C10	H32	1.083040
C10	C14	1.383673
C11	C13	1.385012
C11	C14	1.387625
C12	C16	1.400338
C13	H33	1.082995
C14	H34	1.082944
C15	C18	1.390661
C15	C17	1.389322
C16	C19	1.377057
C16	H35	1.081918
C17	H36	1.083048
C17	C22	1.386932
C18	C23	1.387895
C18	H37	1.082593
C19	H38	1.082492
C19	C21	1.394342
C20	H39	1.084141
C20	C21	1.378698
C21	H40	1.080940
C22	H41	1.082492
C22	C24	1.388284
C23	C24	1.388063
C23	H42	1.082592
C24	H43	1.082019

Solvation input


CPCM Dielectric	-0.02523204Eh
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	-1054.07694382	Eh
Nuclear Repulsion	1883.37982707	Eh
Electronic Energy	-2937.45677089	Eh
One Electron Energy	-5173.90121716	Eh
Two Electron Energy	2236.44444627	Eh
Potential Energy	-2103.55672354	Eh
Kinetic Energy	1049.47977972	Eh
Virial Ratio	2.00438042
Dispersion correction	-0.018045153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55637	-3.89694	0.65943
y	-5.47267	4.49927	-0.97340
z	-7.58932	6.84849	-0.74083
μ [Debye]			3.53226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07694382	Eh
Final Single Point Energy	-1054.09498897
CPCM Dielectric	-0.02523204	Eh
Nuclear Repulsion	1883.37982707	Eh
Dispersion correction	-0.018045153	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License