Pyriproxyfen_CONF489_octanol

Title:	Pyriproxyfen_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349141
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_CONF489_octanol
O	1.488277	-0.021171	-0.229712
O	4.070346	-0.429130	0.746741
O	-3.984237	0.059862	0.336325
N	4.313337	-1.860786	-1.043469
C	3.753212	0.675505	-0.105159
C	2.311422	1.061996	0.151956
C	4.690322	1.816924	0.233111
C	0.151292	0.087681	-0.069567
C	-0.482206	1.156421	0.557567
C	-0.619366	-0.960267	-0.571562
C	-2.623652	0.127928	0.180371
C	4.285681	-1.654726	0.254244
C	-1.865394	1.168565	0.690357
C	-1.996917	-0.936220	-0.455068
C	-4.771960	1.149871	0.105522
C	4.495372	-2.669522	1.196395
C	-5.954100	1.222020	0.833691
C	-4.466465	2.125386	-0.837452
C	4.747977	-3.939577	0.728339
C	4.556869	-3.096506	-1.480148
C	4.783410	-4.170658	-0.646172
C	-6.830845	2.273968	0.616607
C	-5.349646	3.178024	-1.035513
C	-6.532158	3.260901	-0.313529
H	3.877834	0.392242	-1.151511
H	2.178728	1.305725	1.212576
H	2.069245	1.956642	-0.432907
H	5.726516	1.531380	0.051485
H	4.472960	2.682758	-0.392553
H	4.596367	2.121826	1.276660
H	0.077169	1.989225	0.961311
H	-0.131954	-1.794185	-1.061541
H	-2.336734	2.001024	1.197913
H	-2.587676	-1.752247	-0.852487
H	4.458045	-2.449066	2.255020
H	-6.183154	0.453701	1.561944
H	-3.554631	2.072977	-1.418573
H	4.916825	-4.748888	1.427013
H	4.572645	-3.224294	-2.556739
H	4.980602	-5.153187	-1.051221
H	-7.750799	2.323031	1.185184
H	-5.107645	3.936445	-1.769151
H	-7.215570	4.083827	-0.476425

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	1.350935
O1	C6	1.412972
O2	C5	1.430568
O2	C12	1.338285
O3	C11	1.371184
O3	C15	1.364514
N4	C12	1.314262
N4	C20	1.333042
C5	H25	1.091156
C5	C6	1.514675
C5	C7	1.515071
C6	H26	1.096324
C6	H27	1.095950
C7	H28	1.090056
C7	H30	1.091232
C7	H29	1.090124
C8	C10	1.394313
C8	C9	1.391698
C9	C13	1.389601
C9	H31	1.081421
C10	C14	1.382677
C10	H32	1.083083
C11	C13	1.384907
C11	C14	1.388881
C12	C16	1.400511
C13	H33	1.082942
C14	H34	1.082977
C15	C17	1.390284
C15	C18	1.390740
C16	C19	1.376926
C16	H35	1.081980
C17	C22	1.386507
C17	H36	1.083112
C18	H37	1.082538
C18	C23	1.388266
C19	H38	1.082423
C19	C21	1.394250
C20	H39	1.084263
C20	C21	1.378637
C21	H40	1.080885
C22	C24	1.388670
C22	H41	1.082591
C23	C24	1.387971
C23	H42	1.082586
C24	H43	1.082032

Solvation input


CPCM Dielectric	-0.02528697Eh
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	-1054.07755967	Eh
Nuclear Repulsion	1844.27991824	Eh
Electronic Energy	-2898.35747790	Eh
One Electron Energy	-5095.91467857	Eh
Two Electron Energy	2197.55720067	Eh
Potential Energy	-2103.55343270	Eh
Kinetic Energy	1049.47587303	Eh
Virial Ratio	2.00438475
Dispersion correction	-0.017291667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.66774	-6.00714	0.66060
y	7.34447	-6.65162	0.69286
z	0.00774	0.19188	0.19962
μ [Debye]			2.48563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07755967	Eh
Final Single Point Energy	-1054.09485134
CPCM Dielectric	-0.02528697	Eh
Nuclear Repulsion	1844.27991824	Eh
Dispersion correction	-0.017291667	Eh

Report data

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