Pyriproxyfen_CONF110_octanol

Title:	Pyriproxyfen_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349230
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_CONF110_octanol
O	2.756877	1.444050	0.544455
O	3.585598	-1.119781	0.011487
O	-2.689131	1.996131	-0.020339
N	1.412711	-1.809664	-0.286006
C	3.534772	-0.206857	-1.089149
C	3.652414	1.203768	-0.523963
C	4.685972	-0.511824	-2.021991
C	1.429501	1.568597	0.320289
C	0.848581	1.753504	-0.930473
C	0.617132	1.516949	1.452910
C	-1.327177	1.831327	0.089155
C	2.442469	-1.618421	0.510484
C	-0.529427	1.883828	-1.039779
C	-0.755479	1.646729	1.339043
C	-3.452060	0.928587	-0.390972
C	2.431502	-1.947480	1.868239
C	-4.780407	1.201656	-0.704406
C	-2.970416	-0.373331	-0.452917
C	1.278037	-2.495958	2.387984
C	0.305904	-2.338362	0.230104
C	0.179275	-2.698079	1.556751
C	-5.621329	0.168356	-1.084496
C	-3.826738	-1.397286	-0.838080
C	-5.150605	-1.137425	-1.157382
H	2.593571	-0.333129	-1.626376
H	4.645588	1.346056	-0.093648
H	3.541507	1.939644	-1.327185
H	4.704231	0.204684	-2.842904
H	5.646224	-0.458329	-1.507618
H	4.581585	-1.506147	-2.455211
H	1.443941	1.802052	-1.832076
H	1.069126	1.371043	2.426200
H	-0.977249	2.028856	-2.015134
H	-1.379342	1.603199	2.223154
H	3.302298	-1.766447	2.484037
H	-5.146358	2.219732	-0.651427
H	-1.942691	-0.600087	-0.202793
H	1.229446	-2.758284	3.436953
H	-0.515805	-2.488549	-0.461546
H	-0.742508	-3.124262	1.927042
H	-6.652466	0.388330	-1.330305
H	-3.445815	-2.409835	-0.885484
H	-5.808919	-1.941332	-1.459036

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	1.414652
O1	C8	1.351921
O2	C12	1.343274
O2	C5	1.430878
O3	C15	1.363481
O3	C11	1.376251
N4	C12	1.315816
N4	C20	1.330756
C5	H25	1.091062
C5	C6	1.524184
C5	C7	1.512766
C6	H26	1.091701
C6	H27	1.094979
C7	H30	1.089612
C7	H29	1.090654
C7	H28	1.089778
C8	C10	1.394791
C8	C9	1.391425
C9	H31	1.081526
C9	C13	1.388466
C10	H32	1.082996
C10	C14	1.383427
C11	C14	1.386771
C11	C13	1.383349
C12	C16	1.397104
C13	H33	1.083003
C14	H34	1.082937
C15	C17	1.391874
C15	C18	1.389535
C16	H35	1.081788
C16	C19	1.378929
C17	C22	1.385398
C17	H36	1.083146
C18	H37	1.081757
C18	C23	1.389288
C19	H38	1.082364
C19	C21	1.392508
C20	C21	1.380371
C20	H39	1.084501
C21	H40	1.080940
C22	H41	1.082614
C22	C24	1.389949
C23	H42	1.082869
C23	C24	1.386400
C24	H43	1.081961

Solvation input


CPCM Dielectric	-0.02624733Eh
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	-1054.07464179	Eh
Nuclear Repulsion	2012.04939495	Eh
Electronic Energy	-3066.12403674	Eh
One Electron Energy	-5431.34866080	Eh
Two Electron Energy	2365.22462407	Eh
Potential Energy	-2103.56884826	Eh
Kinetic Energy	1049.49420647	Eh
Virial Ratio	2.00436442
Dispersion correction	-0.023009860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81377	-5.28981	0.52395
y	-3.90240	3.52348	-0.37892
z	-5.39091	5.16204	-0.22887
μ [Debye]			1.74347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07464179	Eh
Final Single Point Energy	-1054.09765165
CPCM Dielectric	-0.02624733	Eh
Nuclear Repulsion	2012.04939495	Eh
Dispersion correction	-0.023009860	Eh

Report data

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