Pyriproxyfen_CONF524_octanol

Title:	Pyriproxyfen_CONF524_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349131
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_CONF524_octanol
O	2.210319	0.858274	-0.446317
O	3.495782	-1.021771	1.152771
O	-3.241512	1.129644	-1.091177
N	3.925623	-1.656689	-1.018147
C	4.037745	0.289147	0.959882
C	2.884249	1.250781	0.735609
C	4.815880	0.650951	2.205607
C	0.866502	0.961259	-0.526334
C	0.113778	1.892446	0.183376
C	0.226439	0.084251	-1.399083
C	-1.892909	1.064531	-0.848274
C	3.241102	-1.807979	0.094822
C	-1.263801	1.943631	0.019488
C	-1.147617	0.133944	-1.557090
C	-4.129282	1.091611	-0.056615
C	2.261197	-2.791229	0.263770
C	-3.874801	0.430045	1.139453
C	-5.351869	1.718128	-0.268486
C	1.991990	-3.621874	-0.803284
C	3.651427	-2.462990	-2.040655
C	2.694566	-3.457396	-1.994081
C	-4.853778	0.410527	2.123988
C	-6.321694	1.682205	0.721315
C	-6.077628	1.033482	1.924598
H	4.703693	0.296777	0.094438
H	2.214883	1.223326	1.602040
H	3.266875	2.271893	0.636642
H	5.245654	1.647368	2.101578
H	4.183350	0.647362	3.094928
H	5.637957	-0.046603	2.365288
H	0.585204	2.600827	0.852359
H	0.809365	-0.642817	-1.951633
H	-1.835756	2.683518	0.565961
H	-1.640002	-0.552834	-2.234266
H	1.729901	-2.883237	1.201751
H	-2.930336	-0.070959	1.310331
H	-5.539412	2.226391	-1.206281
H	1.234138	-4.389509	-0.712403
H	4.231337	-2.302426	-2.942726
H	2.506968	-4.083694	-2.854846
H	-4.653164	-0.104188	3.054995
H	-7.272154	2.171123	0.549747
H	-6.833849	1.013199	2.698292

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	1.350131
O1	C6	1.416048
O2	C5	1.431585
O2	C12	1.342476
O3	C11	1.371850
O3	C15	1.363782
N4	C20	1.330724
N4	C12	1.315355
C5	H25	1.092034
C5	C6	1.518417
C5	C7	1.512689
C6	H26	1.095220
C6	H27	1.094928
C7	H28	1.090126
C7	H29	1.091329
C7	H30	1.089904
C8	C10	1.393024
C8	C9	1.391902
C9	H31	1.082398
C9	C13	1.388237
C10	C14	1.384003
C10	H32	1.083394
C11	C13	1.386220
C11	C14	1.387037
C12	C16	1.398405
C13	H33	1.083143
C14	H34	1.082901
C15	C18	1.390011
C15	C17	1.390327
C16	C19	1.378785
C16	H35	1.081919
C17	H36	1.082690
C17	C22	1.388555
C18	H37	1.083034
C18	C23	1.386202
C19	H38	1.082526
C19	C21	1.392359
C20	H39	1.084347
C20	C21	1.380795
C21	H40	1.080906
C22	H41	1.082567
C22	C24	1.387674
C23	H42	1.082520
C23	C24	1.388632
C24	H43	1.082074

Solvation input


CPCM Dielectric	-0.02502614Eh
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	-1054.07464664	Eh
Nuclear Repulsion	1919.40406285	Eh
Electronic Energy	-2973.47870949	Eh
One Electron Energy	-5246.08918584	Eh
Two Electron Energy	2272.61047635	Eh
Potential Energy	-2103.56439515	Eh
Kinetic Energy	1049.48974851	Eh
Virial Ratio	2.00436869
Dispersion correction	-0.019705267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21606	-5.20244	0.01362
y	1.60956	-1.50812	0.10144
z	7.79413	-6.87667	0.91746
μ [Debye]			2.34646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07464664	Eh
Final Single Point Energy	-1054.09435191
CPCM Dielectric	-0.02502614	Eh
Nuclear Repulsion	1919.40406285	Eh
Dispersion correction	-0.019705267	Eh

Report data

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