Pyriproxyfen_CONF159_octanol

Title:	Pyriproxyfen_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349215
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_CONF159_octanol
O	2.406080	1.869648	-1.140376
O	2.784011	-0.519134	0.437346
O	-2.738137	2.042254	0.823111
N	3.024446	-2.533113	-0.644880
C	3.830061	0.055307	-0.347232
C	3.566526	1.548932	-0.397034
C	5.185306	-0.235838	0.268274
C	1.174388	1.883621	-0.579682
C	0.903260	1.854219	0.784305
C	0.111595	1.972361	-1.479484
C	-1.458367	1.962289	0.331913
C	2.415968	-1.790798	0.254010
C	-0.411619	1.881835	1.231911
C	-1.195077	2.020152	-1.030884
C	-3.691006	1.179497	0.366210
C	1.368346	-2.257209	1.057949
C	-3.398186	-0.092079	-0.114777
C	-5.008417	1.617722	0.436851
C	0.963601	-3.562547	0.889120
C	2.616423	-3.793528	-0.798255
C	1.596965	-4.360312	-0.063233
C	-4.435173	-0.913115	-0.537207
C	-6.032840	0.782070	0.019811
C	-5.753451	-0.484365	-0.476433
H	3.791664	-0.344363	-1.364048
H	3.551076	1.984473	0.606819
H	4.393424	2.018849	-0.932099
H	5.977206	0.201105	-0.341190
H	5.265611	0.177337	1.275320
H	5.369058	-1.308531	0.322583
H	1.690645	1.793877	1.521768
H	0.316203	2.009636	-2.542411
H	-0.614023	1.843813	2.295012
H	-2.002995	2.097523	-1.748328
H	0.899723	-1.605301	1.783417
H	-2.377584	-0.450136	-0.162495
H	-5.225385	2.607966	0.817909
H	0.158731	-3.961047	1.493415
H	3.140628	-4.373918	-1.549129
H	1.306897	-5.389099	-0.224122
H	-4.202857	-1.900671	-0.914923
H	-7.056232	1.130321	0.076532
H	-6.554616	-1.130045	-0.810672

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	1.414939
O1	C8	1.353380
O2	C12	1.336487
O2	C5	1.428204
O3	C15	1.364209
O3	C11	1.373128
N4	C12	1.315021
N4	C20	1.333661
C5	H25	1.093218
C5	C6	1.517513
C5	C7	1.516675
C6	H27	1.091273
C6	H26	1.094374
C7	H28	1.090629
C7	H29	1.091469
C7	H30	1.089672
C8	C9	1.390984
C8	C10	1.395366
C9	H31	1.080494
C9	C13	1.389252
C10	C14	1.382359
C10	H32	1.083082
C11	C14	1.389203
C11	C13	1.382805
C12	C16	1.400489
C13	H33	1.082865
C14	H34	1.083256
C15	C18	1.390181
C15	C17	1.390682
C16	C19	1.377036
C16	H35	1.082079
C17	C22	1.388485
C17	H36	1.082640
C18	H37	1.082988
C18	C23	1.386246
C19	C21	1.394473
C19	H38	1.082493
C20	H39	1.084184
C20	C21	1.378694
C21	H40	1.080938
C22	H41	1.082547
C22	C24	1.387580
C23	H42	1.082510
C23	C24	1.388587
C24	H43	1.081889

Solvation input


CPCM Dielectric	-0.02343723Eh
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	-1054.07501053	Eh
Nuclear Repulsion	1935.32382931	Eh
Electronic Energy	-2989.39883985	Eh
One Electron Energy	-5277.85725541	Eh
Two Electron Energy	2288.45841556	Eh
Potential Energy	-2103.56203072	Eh
Kinetic Energy	1049.48702018	Eh
Virial Ratio	2.00437165
Dispersion correction	-0.019473986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53093	-6.92508	0.60585
y	-4.57667	3.73797	-0.83871
z	0.16673	0.11738	0.28411
μ [Debye]			2.72721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07501053	Eh
Final Single Point Energy	-1054.09448452
CPCM Dielectric	-0.02343723	Eh
Nuclear Repulsion	1935.32382931	Eh
Dispersion correction	-0.019473986	Eh

Report data

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