Pyriproxyfen_CONF300_octanol

Title:	Pyriproxyfen_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349185
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_CONF300_octanol
O	2.312457	1.692783	0.410602
O	3.610682	-0.810986	0.164669
O	-3.155509	2.345482	0.423692
N	2.312052	-2.688660	-0.103986
C	2.986292	-0.201177	-0.970915
C	3.059823	1.293645	-0.723012
C	3.707002	-0.579264	-2.249400
C	0.966835	1.803953	0.326751
C	0.229504	1.708139	-0.851146
C	0.298612	2.056611	1.523659
C	-1.803156	2.121437	0.366928
C	3.263288	-2.046693	0.538320
C	-1.148541	1.877286	-0.828873
C	-1.076813	2.207100	1.545729
C	-4.018254	1.476765	-0.179071
C	3.955349	-2.589493	1.628257
C	-5.225555	2.005757	-0.619357
C	-3.752184	0.118951	-0.319255
C	3.607487	-3.855916	2.042040
C	1.985358	-3.912356	0.311806
C	2.595121	-4.544225	1.374627
C	-6.167330	1.172049	-1.203511
C	-4.701374	-0.700381	-0.914810
C	-5.909154	-0.182969	-1.361933
H	1.944050	-0.523914	-1.032791
H	4.090332	1.587465	-0.513643
H	2.754879	1.835984	-1.622777
H	3.209067	-0.125566	-3.107476
H	4.744853	-0.240644	-2.241062
H	3.699591	-1.658502	-2.401452
H	0.699100	1.512686	-1.805312
H	0.863468	2.130548	2.444756
H	-1.700403	1.814245	-1.758741
H	-1.584035	2.398654	2.483151
H	4.734221	-2.024824	2.123427
H	-5.424642	3.063826	-0.501384
H	-2.820762	-0.306491	0.031895
H	4.119370	-4.309290	2.881274
H	1.194959	-4.406554	-0.241879
H	2.294778	-5.539184	1.671646
H	-7.105613	1.590215	-1.544941
H	-4.489676	-1.756467	-1.024201
H	-6.642202	-0.829115	-1.826557

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	1.352808
O1	C6	1.415255
O2	C5	1.432229
O2	C12	1.336888
O3	C11	1.371961
O3	C15	1.364669
N4	C12	1.315115
N4	C20	1.333058
C5	C6	1.517022
C5	H25	1.092820
C5	C7	1.515552
C6	H26	1.091840
C6	H27	1.093938
C7	H30	1.089922
C7	H28	1.090906
C7	H29	1.091727
C8	C9	1.392939
C8	C10	1.393896
C9	C13	1.388566
C9	H31	1.081275
C10	H32	1.083028
C10	C14	1.383809
C11	C13	1.384944
C11	C14	1.387258
C12	C16	1.400551
C13	H33	1.083134
C14	H34	1.082925
C15	C18	1.390721
C15	C17	1.389698
C16	C19	1.376972
C16	H35	1.081982
C17	H36	1.083080
C17	C22	1.386811
C18	H37	1.082522
C18	C23	1.388147
C19	H38	1.082537
C19	C21	1.394308
C20	H39	1.084218
C20	C21	1.378643
C21	H40	1.080911
C22	C24	1.388462
C22	H41	1.082503
C23	H42	1.082636
C23	C24	1.387936
C24	H43	1.082007

Solvation input


CPCM Dielectric	-0.02522803Eh
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	-1054.07719639	Eh
Nuclear Repulsion	1889.03425451	Eh
Electronic Energy	-2943.11145090	Eh
One Electron Energy	-5185.21286142	Eh
Two Electron Energy	2242.10141051	Eh
Potential Energy	-2103.55516612	Eh
Kinetic Energy	1049.47796973	Eh
Virial Ratio	2.00438239
Dispersion correction	-0.018125307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60588	-3.95945	0.64643
y	-5.33406	4.39541	-0.93864
z	-7.46210	6.76606	-0.69604
μ [Debye]			3.39443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07719639	Eh
Final Single Point Energy	-1054.0953217
CPCM Dielectric	-0.02522803	Eh
Nuclear Repulsion	1889.03425451	Eh
Dispersion correction	-0.018125307	Eh

Report data

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