Pyriproxyfen_CONF115_octanol

Title:	Pyriproxyfen_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349226
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_CONF115_octanol
O	2.436748	1.990068	-0.116271
O	2.698612	-0.826242	0.912038
O	-2.859171	0.772303	-1.028003
N	3.568673	-2.026703	-0.844264
C	3.757006	0.130280	0.791598
C	3.517089	1.105893	-0.352224
C	3.865341	0.812690	2.139470
C	1.157368	1.614128	-0.355230
C	0.174350	2.381364	0.268516
C	0.767923	0.578800	-1.198126
C	-1.548848	1.060218	-0.748686
C	2.628828	-1.856285	0.060729
C	-1.168948	2.119399	0.066539
C	-0.579834	0.296854	-1.376912
C	-3.811218	0.829128	-0.052201
C	1.524176	-2.706348	0.191578
C	-3.562757	0.479637	1.270564
C	-5.086100	1.211009	-0.451456
C	1.429256	-3.770978	-0.676973
C	3.461791	-3.063385	-1.676026
C	2.418568	-3.963619	-1.640611
C	-4.599275	0.533792	2.192150
C	-6.114163	1.247630	0.478465
C	-5.875763	0.918299	1.805765
H	4.696955	-0.383292	0.569368
H	4.401392	1.740570	-0.433553
H	3.421975	0.583906	-1.307054
H	4.653183	1.565910	2.112828
H	2.938016	1.305886	2.431830
H	4.125624	0.092266	2.915185
H	0.468179	3.200593	0.913122
H	1.487392	-0.026787	-1.731287
H	-1.908798	2.743271	0.552215
H	-0.871821	-0.521000	-2.023938
H	0.774650	-2.521255	0.949358
H	-2.575952	0.167550	1.588379
H	-5.268816	1.474248	-1.485981
H	0.587968	-4.448715	-0.610038
H	4.255021	-3.168518	-2.407639
H	2.375177	-4.785460	-2.341349
H	-4.401863	0.268430	3.222866
H	-7.105701	1.543993	0.160958
H	-6.677538	0.957667	2.531309

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	1.354712
O1	C6	1.415830
O2	C12	1.338128
O2	C5	1.431656
O3	C15	1.364482
O3	C11	1.370350
N4	C20	1.333402
N4	C12	1.315813
C5	C7	1.514655
C5	C6	1.522403
C5	H25	1.093913
C6	H27	1.092345
C6	H26	1.091522
C7	H30	1.090180
C7	H29	1.090251
C7	H28	1.090296
C8	C9	1.394286
C8	C10	1.390700
C9	H31	1.083046
C9	C13	1.383427
C10	C14	1.388491
C10	H32	1.081033
C11	C13	1.389525
C11	C14	1.384334
C12	C16	1.399995
C13	H33	1.082809
C14	H34	1.082952
C15	C17	1.390534
C15	C18	1.389447
C16	H35	1.081794
C16	C19	1.377254
C17	H36	1.082677
C17	C22	1.388028
C18	H37	1.083015
C18	C23	1.386726
C19	C21	1.394434
C19	H38	1.082392
C20	H39	1.084216
C20	C21	1.378401
C21	H40	1.080897
C22	C24	1.388006
C22	H41	1.082480
C23	C24	1.388171
C23	H42	1.082492
C24	H43	1.082038

Solvation input


CPCM Dielectric	-0.02277674Eh
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	-1054.07462650	Eh
Nuclear Repulsion	1947.61007104	Eh
Electronic Energy	-3001.68469754	Eh
One Electron Energy	-5302.39965282	Eh
Two Electron Energy	2300.71495528	Eh
Potential Energy	-2103.55829004	Eh
Kinetic Energy	1049.48366354	Eh
Virial Ratio	2.00437450
Dispersion correction	-0.020661254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09635	-4.68568	0.41068
y	-0.28465	-0.46758	-0.75223
z	5.30964	-5.10042	0.20922
μ [Debye]			2.24237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0746265	Eh
Final Single Point Energy	-1054.09528775
CPCM Dielectric	-0.02277674	Eh
Nuclear Repulsion	1947.61007104	Eh
Dispersion correction	-0.020661254	Eh

Report data

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