Pyriproxyfen_CONF100_octanol

Title:	Pyriproxyfen_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349236
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_CONF100_octanol
O	2.631997	2.014180	-0.195340
O	2.584986	-0.601307	1.111000
O	-2.672455	0.943567	-1.241786
N	3.168941	-2.069051	-0.558774
C	3.782177	0.152395	0.898545
C	3.663586	1.051558	-0.324644
C	4.024348	0.924761	2.178243
C	1.345740	1.675650	-0.465219
C	0.364492	2.363863	0.245765
C	0.958269	0.751899	-1.430105
C	-1.356863	1.182699	-0.934639
C	2.291245	-1.641499	0.322231
C	-0.978583	2.131327	0.007341
C	-0.389179	0.497690	-1.648715
C	-3.584115	0.725721	-0.250274
C	1.028491	-2.219686	0.493311
C	-4.902093	1.060518	-0.539502
C	-3.255979	0.157393	0.976243
C	0.697737	-3.286810	-0.311830
C	2.833908	-3.104693	-1.329164
C	1.617697	-3.749252	-1.252063
C	-5.892425	0.827686	0.402842
C	-4.257803	-0.059408	1.913350
C	-5.576515	0.273574	1.637119
H	4.624961	-0.521193	0.715678
H	4.593106	1.615874	-0.418731
H	3.566141	0.461735	-1.237930
H	4.920788	1.537057	2.077389
H	3.192777	1.585010	2.427652
H	4.182171	0.246123	3.017458
H	0.658493	3.094848	0.989012
H	1.682987	0.210803	-2.023366
H	-1.722456	2.687294	0.564655
H	-0.681540	-0.233234	-2.392454
H	0.339270	-1.826343	1.228953
H	-5.146501	1.498973	-1.499912
H	-2.235133	-0.119147	1.208151
H	-0.272725	-3.756299	-0.215238
H	3.582587	-3.425643	-2.044639
H	1.392793	-4.581845	-1.903850
H	-6.916660	1.090807	0.170436
H	-3.998162	-0.499055	2.868473
H	-6.349872	0.101463	2.374588

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	1.357164
O1	C6	1.416876
O2	C12	1.338073
O2	C5	1.430549
O3	C15	1.364433
O3	C11	1.371971
N4	C12	1.315036
N4	C20	1.333530
C5	H25	1.094279
C5	C7	1.514207
C5	C6	1.522744
C6	H27	1.091548
C6	H26	1.091473
C7	H30	1.090752
C7	H29	1.090708
C7	H28	1.090267
C8	C10	1.390847
C8	C9	1.393551
C9	H31	1.083140
C9	C13	1.383752
C10	H32	1.081647
C10	C14	1.388535
C11	C13	1.389359
C11	C14	1.384035
C12	C16	1.399327
C13	H33	1.083072
C14	H34	1.082992
C15	C17	1.390255
C15	C18	1.391048
C16	C19	1.377100
C16	H35	1.082088
C17	H36	1.083681
C17	C22	1.386716
C18	H37	1.082766
C18	C23	1.388821
C19	C21	1.394352
C19	H38	1.082380
C20	H39	1.084174
C20	C21	1.378612
C21	H40	1.081027
C22	H41	1.082729
C22	C24	1.389345
C23	H42	1.083034
C23	C24	1.387870
C24	H43	1.082388

Solvation input


CPCM Dielectric	-0.02320715Eh
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	-1054.07436613	Eh
Nuclear Repulsion	1984.46096274	Eh
Electronic Energy	-3038.53532887	Eh
One Electron Energy	-5376.08876239	Eh
Two Electron Energy	2337.55343352	Eh
Potential Energy	-2103.54908632	Eh
Kinetic Energy	1049.47472019	Eh
Virial Ratio	2.00438281
Dispersion correction	-0.021909534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16462	-4.84755	0.31707
y	-1.00599	0.19392	-0.81206
z	5.53430	-5.28609	0.24820
μ [Debye]			2.30392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07436613	Eh
Final Single Point Energy	-1054.09627566
CPCM Dielectric	-0.02320715	Eh
Nuclear Repulsion	1984.46096274	Eh
Dispersion correction	-0.021909534	Eh

Report data

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