Phenothrin_RR_CONF50_octanol

Title:	Phenothrin_RR_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417356
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF50_octanol
O	0.677803	-2.143607	-1.486475
O	0.132385	-3.040017	0.485223
O	2.557568	2.235690	0.398338
C	-2.814229	-2.538996	-0.462491
C	-2.362211	-1.427099	0.424991
C	-1.506206	-1.834550	-0.775241
C	-3.924101	-2.297877	-1.459073
C	-2.823239	-3.944090	0.088435
C	-3.006165	-0.099989	0.470872
C	-0.180356	-2.414253	-0.500728
C	-2.822874	0.826136	1.419721
C	-3.585248	2.116771	1.392626
C	-1.874761	0.688720	2.572220
C	2.068850	-2.374332	-1.228297
C	2.581737	-1.387224	-0.216939
C	2.346660	-0.030216	-0.422854
C	3.245494	-1.808591	0.927151
C	2.740734	0.890813	0.536352
C	3.669394	-0.873827	1.862620
C	3.406907	0.473984	1.683375
C	1.505505	2.754753	-0.303983
C	1.756483	3.914004	-1.025876
C	0.225965	2.211688	-0.263645
C	0.721703	4.532871	-1.711872
C	-0.794702	2.831424	-0.971179
C	-0.555957	3.991297	-1.695999
H	-1.946510	-1.767129	1.367242
H	-1.540334	-1.169599	-1.631071
H	-4.899958	-2.359457	-0.972878
H	-3.898162	-3.057330	-2.242804
H	-3.856947	-1.327065	-1.948877
H	-2.107486	-4.096625	0.892881
H	-2.611220	-4.674115	-0.695540
H	-3.814276	-4.171302	0.486957
H	-3.705267	0.131669	-0.327361
H	-4.175720	2.240291	2.305001
H	-4.266440	2.178668	0.543732
H	-2.908958	2.974545	1.348114
H	-2.418732	0.623847	3.519002
H	-1.238238	1.573961	2.646215
H	-1.219756	-0.178167	2.505411
H	2.552001	-2.236831	-2.195411
H	2.247825	-3.402052	-0.908025
H	1.848628	0.298313	-1.327067
H	3.423119	-2.863668	1.094015
H	4.187609	-1.199454	2.755312
H	3.716067	1.200941	2.424063
H	2.755373	4.332194	-1.043003
H	0.015983	1.315672	0.306701
H	0.922775	5.439833	-2.267496
H	-1.786598	2.398511	-0.949394
H	-1.359637	4.468874	-2.240850

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	C14	1.433493
O1	C10	1.334685
O2	C10	1.208920
O3	C18	1.364292
O3	C21	1.367303
C4	C5	1.492736
C4	C8	1.509268
C4	C6	1.518216
C4	C7	1.511003
C5	H27	1.084557
C5	C6	1.529483
C5	C9	1.475806
C6	H28	1.084329
C6	C10	1.472851
C7	H31	1.089446
C7	H29	1.092005
C7	H30	1.091639
C8	H33	1.092019
C8	H34	1.092062
C8	H32	1.087521
C9	H35	1.086087
C9	C11	1.338513
C11	C12	1.499229
C11	C13	1.498685
C12	H36	1.093774
C12	H38	1.093218
C12	H37	1.090172
C13	H41	1.088572
C13	H39	1.093851
C13	H40	1.092835
C14	C15	1.503423
C14	H43	1.091245
C14	H42	1.089794
C15	C17	1.388188
C15	C16	1.392528
C16	H44	1.083314
C16	C18	1.386962
C17	H45	1.082858
C17	C19	1.388732
C18	C20	1.390394
C19	H46	1.082349
C19	C20	1.384783
C20	H47	1.082897
C21	C23	1.390600
C21	C22	1.388518
C22	H48	1.083032
C22	C24	1.387212
C23	C25	1.387962
C23	H49	1.082696
C24	H50	1.082464
C24	C26	1.387793
C25	C26	1.388405
C25	H51	1.082472
C26	H52	1.082055

Solvation input


CPCM Dielectric	-0.02397436Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86836825	Eh
Nuclear Repulsion	2350.34138157	Eh
Electronic Energy	-3468.20974982	Eh
One Electron Energy	-6190.15454819	Eh
Two Electron Energy	2721.94479838	Eh
Potential Energy	-2230.66563858	Eh
Kinetic Energy	1112.79727033	Eh
Virial Ratio	2.00455707
Dispersion correction	-0.028163672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.68722	24.05139	-0.63583
y	-3.15979	3.56759	0.40779
z	3.36855	-4.07652	-0.70797
μ [Debye]			2.63147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86836825	Eh
Final Single Point Energy	-1117.89653192
CPCM Dielectric	-0.02397436	Eh
Nuclear Repulsion	2350.34138157	Eh
Dispersion correction	-0.028163672	Eh

Report data

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