Pyriproxyfen_CONF474_octanol

Title:	Pyriproxyfen_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349146
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_CONF474_octanol
O	1.835295	0.242460	-0.400981
O	4.276423	-0.586374	0.559690
O	-3.224161	2.184965	0.537905
N	3.440181	-2.438121	-0.530089
C	4.192240	0.216844	-0.622400
C	2.956541	1.090561	-0.530733
C	5.447041	1.060484	-0.698422
C	0.616419	0.778956	-0.193984
C	-0.406951	-0.121190	0.106335
C	0.328267	2.136762	-0.263747
C	-1.978415	1.685464	0.255727
C	3.755840	-1.821332	0.587355
C	-1.693676	0.325816	0.335867
C	-0.971610	2.582508	-0.047258
C	-4.332829	1.597745	0.001216
C	3.604313	-2.404406	1.850662
C	-4.348278	1.034052	-1.269695
C	-5.488743	1.628339	0.771158
C	3.083519	-3.678877	1.913353
C	2.936806	-3.668284	-0.452861
C	2.731948	-4.336753	0.736519
C	-5.529283	0.490487	-1.756007
C	-6.663399	1.090487	0.267271
C	-6.689896	0.512396	-0.994653
H	4.124369	-0.422274	-1.504355
H	3.032283	1.767429	0.329107
H	2.887016	1.702904	-1.437186
H	5.409833	1.705565	-1.577068
H	5.562478	1.696128	0.181167
H	6.332546	0.432198	-0.789338
H	-0.186262	-1.179667	0.170611
H	1.092347	2.866244	-0.495410
H	-2.465823	-0.391409	0.583948
H	-1.189388	3.641261	-0.108369
H	3.882283	-1.865545	2.746625
H	-3.456650	1.016689	-1.883448
H	-5.466164	2.073814	1.757863
H	2.945824	-4.158093	2.874225
H	2.685747	-4.140659	-1.396109
H	2.315085	-5.333987	0.745831
H	-5.537665	0.050464	-2.745034
H	-7.560032	1.117569	0.872954
H	-7.605659	0.085379	-1.381586

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	1.411844
O1	C8	1.347715
O2	C5	1.431636
O2	C12	1.340482
O3	C11	1.371499
O3	C15	1.364554
N4	C20	1.331410
N4	C12	1.314820
C5	C6	1.516158
C5	H25	1.091294
C5	C7	1.513946
C6	H26	1.096910
C6	H27	1.096109
C7	H28	1.090657
C7	H30	1.089554
C7	H29	1.091350
C8	C9	1.395615
C8	C10	1.389797
C9	H31	1.083148
C9	C13	1.381362
C10	H32	1.081494
C10	C14	1.391128
C11	C14	1.382080
C11	C13	1.391453
C12	C16	1.399600
C13	H33	1.082667
C14	H34	1.082645
C15	C17	1.390397
C15	C18	1.389203
C16	H35	1.081845
C16	C19	1.378199
C17	H36	1.082587
C17	C22	1.388069
C18	C23	1.386724
C18	H37	1.082841
C19	H38	1.082535
C19	C21	1.393320
C20	H39	1.084383
C20	C21	1.379653
C21	H40	1.080896
C22	H41	1.082527
C22	C24	1.388223
C23	H42	1.082375
C23	C24	1.388288
C24	H43	1.081981

Solvation input


CPCM Dielectric	-0.02506883Eh
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	-1054.07695406	Eh
Nuclear Repulsion	1875.49605103	Eh
Electronic Energy	-2929.57300508	Eh
One Electron Energy	-5158.43344219	Eh
Two Electron Energy	2228.86043711	Eh
Potential Energy	-2103.56832978	Eh
Kinetic Energy	1049.49137572	Eh
Virial Ratio	2.00436933
Dispersion correction	-0.018076932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45738	-6.08950	0.36788
y	0.72706	-0.81356	-0.08650
z	-2.89202	2.77963	-0.11239
μ [Debye]			1.00216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07695406	Eh
Final Single Point Energy	-1054.09503099
CPCM Dielectric	-0.02506883	Eh
Nuclear Repulsion	1875.49605103	Eh
Dispersion correction	-0.018076932	Eh

Report data

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