Pyriproxyfen_CONF246_octanol

Title:	Pyriproxyfen_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349191
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_CONF246_octanol
O	0.838005	-0.159713	-0.556779
O	3.980409	-1.213761	0.735647
O	-3.804384	2.550151	0.612829
N	5.001704	-2.814082	-0.562298
C	3.044781	-0.949826	-0.311498
C	1.836218	-0.377885	0.417239
C	3.629311	0.012858	-1.326890
C	-0.295963	0.482365	-0.202198
C	-1.191467	0.760952	-1.234977
C	-0.610260	0.872513	1.094212
C	-2.682408	1.819915	0.316672
C	4.943302	-2.126755	0.556969
C	-2.373025	1.430549	-0.982551
C	-1.806503	1.534952	1.347786
C	-5.010426	2.208799	0.070771
C	5.846759	-2.296375	1.612504
C	-5.880169	3.251565	-0.222367
C	-5.395352	0.889314	-0.138741
C	6.841355	-3.236640	1.459554
C	5.970222	-3.721152	-0.693574
C	6.913858	-3.974630	0.278943
C	-7.141270	2.971635	-0.726925
C	-6.657443	0.625496	-0.652745
C	-7.534526	1.659163	-0.951088
H	2.759581	-1.885153	-0.800185
H	1.487676	-1.084341	1.179498
H	2.108363	0.559295	0.917703
H	4.515113	-0.405527	-1.803792
H	2.908203	0.224011	-2.115977
H	3.904249	0.959124	-0.857219
H	-0.947679	0.460610	-2.246457
H	0.053551	0.670977	1.924001
H	-3.043973	1.652616	-1.803008
H	-2.045814	1.838576	2.359335
H	5.755956	-1.704131	2.513290
H	-5.568581	4.274583	-0.051437
H	-4.727297	0.070639	0.097642
H	7.559884	-3.397048	2.252951
H	5.985004	-4.267712	-1.629676
H	7.680687	-4.720180	0.122560
H	-7.815275	3.787762	-0.953486
H	-6.955775	-0.402147	-0.816340
H	-8.516482	1.443734	-1.351433

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	1.411644
O1	C8	1.350509
O2	C5	1.428837
O2	C12	1.338898
O3	C11	1.371052
O3	C15	1.365608
N4	C20	1.333430
N4	C12	1.314758
C5	C6	1.522760
C5	C7	1.516396
C5	H25	1.093156
C6	H27	1.096738
C6	H26	1.096175
C7	H30	1.091605
C7	H28	1.089553
C7	H29	1.089606
C8	C10	1.389848
C8	C9	1.395052
C9	C13	1.381361
C9	H31	1.082926
C10	H32	1.081578
C10	C14	1.390727
C11	C14	1.382610
C11	C13	1.391152
C12	C16	1.399700
C13	H33	1.082883
C14	H34	1.082908
C15	C17	1.389152
C15	C18	1.390361
C16	H35	1.081857
C16	C19	1.377212
C17	H36	1.082991
C17	C22	1.386836
C18	C23	1.388047
C18	H37	1.082776
C19	C21	1.394177
C19	H38	1.082356
C20	C21	1.378582
C20	H39	1.084082
C21	H40	1.080892
C22	H41	1.082440
C22	C24	1.388338
C23	H42	1.082504
C23	C24	1.388074
C24	H43	1.082092

Solvation input


CPCM Dielectric	-0.02181306Eh
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	-1054.07738304	Eh
Nuclear Repulsion	1793.65565279	Eh
Electronic Energy	-2847.73303583	Eh
One Electron Energy	-4994.14744377	Eh
Two Electron Energy	2146.41440794	Eh
Potential Energy	-2103.55461245	Eh
Kinetic Energy	1049.47722941	Eh
Virial Ratio	2.00438328
Dispersion correction	-0.017109751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78578	-3.99398	0.79180
y	-1.77736	1.16903	-0.60833
z	-2.76587	3.13124	0.36537
μ [Debye]			2.70258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07738304	Eh
Final Single Point Energy	-1054.09449279
CPCM Dielectric	-0.02181306	Eh
Nuclear Repulsion	1793.65565279	Eh
Dispersion correction	-0.017109751	Eh

Report data

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