Pyriproxyfen_CONF199_octanol

Title:	Pyriproxyfen_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349203
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_CONF199_octanol
O	1.314788	0.509422	-0.650481
O	4.544229	-0.519468	0.589697
O	-4.123844	0.283850	0.153839
N	4.052288	-2.577349	-0.313734
C	3.618315	0.104124	-0.302665
C	2.218835	-0.044059	0.285231
C	4.049112	1.549233	-0.436203
C	-0.007974	0.453910	-0.384332
C	-0.553161	-0.051849	0.790309
C	-0.859137	0.940080	-1.378041
C	-2.769435	0.404874	-0.029493
C	4.745348	-1.843607	0.528891
C	-1.932709	-0.065063	0.965289
C	-2.229839	0.911392	-1.207470
C	-4.945776	1.350603	-0.066625
C	5.712927	-2.369567	1.392397
C	-4.546857	2.668645	0.124978
C	-6.248606	1.058727	-0.454006
C	5.939796	-3.727448	1.348145
C	4.286616	-3.889472	-0.346301
C	5.212142	-4.517628	0.459402
C	-5.462503	3.691377	-0.083262
C	-7.153626	2.090784	-0.647932
C	-6.765895	3.412444	-0.469299
H	3.654774	-0.387618	-1.278504
H	1.987464	-1.099730	0.460873
H	2.163844	0.483076	1.245411
H	5.070892	1.615022	-0.811392
H	3.408644	2.074400	-1.143609
H	3.997457	2.073271	0.520125
H	0.070386	-0.436812	1.585826
H	-0.438084	1.331746	-2.295798
H	-2.351880	-0.459305	1.882715
H	-2.873929	1.277895	-1.997497
H	6.258142	-1.721573	2.065775
H	-3.537400	2.904788	0.437268
H	-6.547697	0.027703	-0.598250
H	6.679629	-4.173234	2.000504
H	3.694812	-4.459549	-1.053565
H	5.362323	-5.586307	0.397476
H	-5.148982	4.716851	0.065391
H	-8.167213	1.857448	-0.948380
H	-7.472965	4.216024	-0.627843

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	1.413930
O1	C8	1.350413
O2	C5	1.429158
O2	C12	1.340705
O3	C11	1.372108
O3	C15	1.364602
N4	C12	1.314810
N4	C20	1.333281
C5	C6	1.525164
C5	H25	1.093344
C5	C7	1.513855
C6	H26	1.094908
C6	H27	1.096741
C7	H28	1.090472
C7	H29	1.089230
C7	H30	1.091718
C8	C10	1.395814
C8	C9	1.390253
C9	H31	1.081598
C9	C13	1.390664
C10	C14	1.381572
C10	H32	1.083035
C11	C13	1.382224
C11	C14	1.391170
C12	C16	1.399459
C13	H33	1.082960
C14	H34	1.083199
C15	C17	1.390353
C15	C18	1.390188
C16	H35	1.081940
C16	C19	1.377414
C17	C22	1.388435
C17	H36	1.082724
C18	H37	1.083177
C18	C23	1.386294
C19	H38	1.082428
C19	C21	1.394177
C20	C21	1.378527
C20	H39	1.084178
C21	H40	1.080955
C22	H41	1.082585
C22	C24	1.387681
C23	C24	1.388895
C23	H42	1.082623
C24	H43	1.082047

Solvation input


CPCM Dielectric	-0.02198557Eh
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	-1054.07782391	Eh
Nuclear Repulsion	1818.81336236	Eh
Electronic Energy	-2872.89118627	Eh
One Electron Energy	-5044.55128723	Eh
Two Electron Energy	2171.66010096	Eh
Potential Energy	-2103.54577247	Eh
Kinetic Energy	1049.46794856	Eh
Virial Ratio	2.00439258
Dispersion correction	-0.017248229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61109	-4.67599	0.93510
y	4.08545	-4.28332	-0.19787
z	0.01934	0.45913	0.47848
μ [Debye]			2.71688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07782391	Eh
Final Single Point Energy	-1054.09507214
CPCM Dielectric	-0.02198557	Eh
Nuclear Repulsion	1818.81336236	Eh
Dispersion correction	-0.017248229	Eh

Report data

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