Pyriproxyfen_CONF96_octanol

Title:	Pyriproxyfen_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349103
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_CONF96_octanol
O	2.545934	1.938513	-0.785285
O	3.258073	-0.419791	0.676306
O	-2.399329	0.614707	1.257581
N	2.636619	-2.029917	-0.841023
C	4.152752	0.167675	-0.271825
C	3.394605	0.946518	-1.340639
C	5.098915	1.035255	0.531250
C	1.317433	1.564051	-0.333399
C	0.891689	2.096645	0.877997
C	0.462121	0.727295	-1.044619
C	-1.205078	0.944659	0.672258
C	2.474758	-1.446588	0.326428
C	-0.368189	1.800921	1.372472
C	-0.788062	0.406171	-0.537071
C	-3.535870	0.504757	0.509260
C	1.506330	-1.840252	1.256808
C	-4.450680	-0.463236	0.903835
C	-3.816154	1.343563	-0.563714
C	0.673291	-2.880827	0.911680
C	1.824019	-3.038494	-1.157900
C	0.826111	-3.501856	-0.327297
C	-5.647146	-0.596468	0.215584
C	-5.012821	1.190822	-1.249488
C	-5.931936	0.222816	-0.868445
H	4.722885	-0.611751	-0.787387
H	4.122074	1.472910	-1.961380
H	2.850454	0.267400	-1.999308
H	4.578490	1.837150	1.054623
H	5.639575	0.441842	1.268735
H	5.836220	1.487756	-0.131051
H	1.548192	2.751716	1.437095
H	0.753964	0.306178	-1.997638
H	-0.692307	2.222041	2.316156
H	-1.426974	-0.266230	-1.095669
H	1.413955	-1.325576	2.203895
H	-4.223682	-1.105641	1.745825
H	-3.114761	2.111214	-0.865455
H	-0.096995	-3.206491	1.598864
H	1.987089	-3.492301	-2.129081
H	0.187393	-4.317904	-0.634762
H	-6.355710	-1.353343	0.526737
H	-5.227289	1.843038	-2.086507
H	-6.861866	0.110495	-1.410082

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	1.418702
O1	C8	1.361484
O2	C5	1.429867
O2	C12	1.338024
O3	C15	1.365210
O3	C11	1.370294
N4	C20	1.333401
N4	C12	1.315072
C5	H25	1.094697
C5	C7	1.514216
C5	C6	1.524384
C6	H27	1.091397
C6	H26	1.091613
C7	H28	1.089861
C7	H29	1.090108
C7	H30	1.089504
C8	C9	1.390106
C8	C10	1.391960
C9	H31	1.082915
C9	C13	1.385370
C10	H32	1.082015
C10	C14	1.386969
C11	C14	1.387930
C11	C13	1.387035
C12	C16	1.399440
C13	H33	1.083021
C14	H34	1.082757
C15	C18	1.390478
C15	C17	1.389092
C16	H35	1.081849
C16	C19	1.376904
C17	H36	1.083125
C17	C22	1.386712
C18	H37	1.082722
C18	C23	1.387670
C19	H38	1.082414
C19	C21	1.394308
C20	H39	1.084309
C20	C21	1.378559
C21	H40	1.080939
C22	H41	1.082469
C22	C24	1.388327
C23	H42	1.082582
C23	C24	1.388165
C24	H43	1.082015

Solvation input


CPCM Dielectric	-0.02305717Eh
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	-1054.07352783	Eh
Nuclear Repulsion	2001.96243561	Eh
Electronic Energy	-3056.03596345	Eh
One Electron Energy	-5411.42699017	Eh
Two Electron Energy	2355.39102673	Eh
Potential Energy	-2103.56626282	Eh
Kinetic Energy	1049.49273499	Eh
Virial Ratio	2.00436477
Dispersion correction	-0.022648127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39067	-5.45920	-0.06853
y	-0.48107	-0.25277	-0.73384
z	-2.87553	2.26562	-0.60991
μ [Debye]			2.43164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07352783	Eh
Final Single Point Energy	-1054.09617596
CPCM Dielectric	-0.02305717	Eh
Nuclear Repulsion	2001.96243561	Eh
Dispersion correction	-0.022648127	Eh

Report data

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