Pyriproxyfen_CONF51_octanol

Title:	Pyriproxyfen_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349133
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_CONF51_octanol
O	2.628261	1.387773	0.503078
O	3.712564	-1.023600	-0.475279
O	-2.865747	1.547807	0.800812
N	1.547859	-1.643906	0.005642
C	3.269156	-0.022216	-1.396193
C	3.358577	1.332277	-0.706975
C	4.179689	-0.068487	-2.604055
C	1.275992	1.446264	0.483046
C	0.509941	1.759665	-0.634853
C	0.637200	1.177085	1.691011
C	-1.503015	1.492482	0.653538
C	2.829017	-1.670630	0.298099
C	-0.875444	1.790018	-0.545241
C	-0.743063	1.190982	1.774793
C	-3.685994	0.931555	-0.097927
C	3.351035	-2.380163	1.385546
C	-4.959299	1.471418	-0.239631
C	-3.320938	-0.203556	-0.814079
C	2.466997	-3.068809	2.187074
C	0.704883	-2.306936	0.794536
C	1.104175	-3.033464	1.896835
C	-5.866787	0.875982	-1.101871
C	-4.238008	-0.781960	-1.681439
C	-5.510545	-0.249360	-1.833315
H	2.244280	-0.232056	-1.706634
H	4.394441	1.528860	-0.423301
H	3.063586	2.124424	-1.402229
H	3.877329	0.687130	-3.329352
H	5.220435	0.119178	-2.335030
H	4.120418	-1.039008	-3.096511
H	0.964085	1.985634	-1.590067
H	1.228170	0.930274	2.564326
H	-1.454027	2.043938	-1.424819
H	-1.230445	0.965708	2.715192
H	4.414367	-2.377522	1.585184
H	-5.234145	2.353129	0.326024
H	-2.336996	-0.641682	-0.703980
H	2.833274	-3.625129	3.040293
H	-0.343805	-2.247925	0.525062
H	0.380253	-3.553639	2.508052
H	-6.856232	1.302470	-1.206274
H	-3.949508	-1.664105	-2.238763
H	-6.217626	-0.707576	-2.512171

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	1.414450
O1	C8	1.353682
O2	C12	1.340678
O2	C5	1.430896
O3	C11	1.371783
O3	C15	1.363929
N4	C20	1.331379
N4	C12	1.314386
C5	C7	1.513321
C5	C6	1.522389
C5	H25	1.091227
C6	H26	1.091847
C6	H27	1.094484
C7	H28	1.090153
C7	H29	1.091213
C7	H30	1.089925
C8	C10	1.392728
C8	C9	1.390954
C9	C13	1.388612
C9	H31	1.081546
C10	C14	1.382873
C10	H32	1.082978
C11	C14	1.387675
C11	C13	1.385440
C12	C16	1.399457
C13	H33	1.083001
C14	H34	1.082885
C15	C18	1.390905
C15	C17	1.390265
C16	H35	1.081914
C16	C19	1.377753
C17	H36	1.083014
C17	C22	1.386195
C18	H37	1.082690
C18	C23	1.388482
C19	H38	1.082420
C19	C21	1.393833
C20	C21	1.379253
C20	H39	1.084364
C21	H40	1.080847
C22	C24	1.388637
C22	H41	1.082494
C23	C24	1.387833
C23	H42	1.082600
C24	H43	1.082022

Solvation input


CPCM Dielectric	-0.02511826Eh
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	-1054.07478746	Eh
Nuclear Repulsion	1980.55119020	Eh
Electronic Energy	-3034.62597765	Eh
One Electron Energy	-5368.54324485	Eh
Two Electron Energy	2333.91726720	Eh
Potential Energy	-2103.56947881	Eh
Kinetic Energy	1049.49469136	Eh
Virial Ratio	2.00436410
Dispersion correction	-0.021676985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96354	-4.45133	0.51221
y	-1.99559	1.62912	-0.36648
z	-8.08016	7.38667	-0.69349
μ [Debye]			2.38115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07478746	Eh
Final Single Point Energy	-1054.09646444
CPCM Dielectric	-0.02511826	Eh
Nuclear Repulsion	1980.5511902	Eh
Dispersion correction	-0.021676985	Eh

Report data

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