Pyriproxyfen_CONF172_octanol

Title:	Pyriproxyfen_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349208
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_CONF172_octanol
O	1.938342	1.540171	-1.237249
O	3.024936	-0.505181	0.473303
O	-3.041651	0.230597	0.719054
N	3.985259	-2.372428	-0.461424
C	3.854870	0.340110	-0.325660
C	3.122435	1.660854	-0.472058
C	5.207126	0.543392	0.330514
C	0.747305	1.229487	-0.674847
C	-0.273318	0.921458	-1.575617
C	0.468853	1.226541	0.687999
C	-1.812193	0.604542	0.234159
C	3.132392	-1.834775	0.383059
C	-1.542825	0.606307	-1.128459
C	-0.811607	0.921228	1.134162
C	-4.158000	0.890958	0.295605
C	2.296092	-2.586691	1.217088
C	-4.147127	2.229436	-0.080586
C	-5.345858	0.168972	0.292859
C	2.382739	-3.958912	1.142147
C	4.052235	-3.702618	-0.525052
C	3.281681	-4.542643	0.250322
C	-5.335289	2.834991	-0.466538
C	-6.525106	0.790172	-0.089145
C	-6.526947	2.123729	-0.476405
H	3.987089	-0.102139	-1.316680
H	2.943417	2.126205	0.501454
H	3.765896	2.340623	-1.033132
H	5.736851	-0.401896	0.442727
H	5.829507	1.196031	-0.282817
H	5.107792	0.999570	1.317042
H	-0.062196	0.919627	-2.637958
H	1.222717	1.457696	1.426656
H	-2.315299	0.354766	-1.844959
H	-1.019729	0.921091	2.196910
H	1.607812	-2.095625	1.892364
H	-3.229077	2.803246	-0.071429
H	-5.342258	-0.872702	0.589209
H	1.754257	-4.575224	1.772167
H	4.767132	-4.108799	-1.231714
H	3.378142	-5.615777	0.163942
H	-5.323591	3.877529	-0.757952
H	-7.446555	0.221994	-0.090642
H	-7.447739	2.604230	-0.779849

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	1.414976
O1	C8	1.353288
O2	C5	1.428863
O2	C12	1.336978
O3	C11	1.373508
O3	C15	1.364412
N4	C12	1.315144
N4	C20	1.333394
C5	H25	1.093246
C5	C6	1.517319
C5	C7	1.516735
C6	H27	1.091298
C6	H26	1.093766
C7	H29	1.090629
C7	H28	1.089390
C7	H30	1.091423
C8	C9	1.395686
C8	C10	1.391004
C9	H31	1.083118
C9	C13	1.382360
C10	H32	1.080443
C10	C14	1.389912
C11	C13	1.388989
C11	C14	1.382558
C12	C16	1.400136
C13	H33	1.083218
C14	H34	1.082935
C15	C18	1.390064
C15	C17	1.390382
C16	C19	1.376995
C16	H35	1.082069
C17	C22	1.388303
C17	H36	1.082662
C18	H37	1.083015
C18	C23	1.386522
C19	H38	1.082476
C19	C21	1.394342
C20	H39	1.084173
C20	C21	1.378623
C21	H40	1.080918
C22	H41	1.082564
C22	C24	1.387818
C23	H42	1.082542
C23	C24	1.388650
C24	H43	1.082043

Solvation input


CPCM Dielectric	-0.02373827Eh
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	-1054.07550491	Eh
Nuclear Repulsion	1897.64849377	Eh
Electronic Energy	-2951.72399868	Eh
One Electron Energy	-5202.70483034	Eh
Two Electron Energy	2250.98083166	Eh
Potential Energy	-2103.56107623	Eh
Kinetic Energy	1049.48557132	Eh
Virial Ratio	2.00437351
Dispersion correction	-0.018914875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51611	-6.82818	0.68793
y	2.22479	-2.19179	0.03300
z	0.51889	-0.16776	0.35113
μ [Debye]			1.96498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07550491	Eh
Final Single Point Energy	-1054.09441979
CPCM Dielectric	-0.02373827	Eh
Nuclear Repulsion	1897.64849377	Eh
Dispersion correction	-0.018914875	Eh

Report data

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