Phenothrin_RR_CONF619_octanol

Title:	Phenothrin_RR_CONF619_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417327
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_CONF619_octanol
O	0.308179	-2.846686	-0.421825
O	-0.514002	-1.470726	1.133121
O	3.796181	1.829539	0.658142
C	-3.127899	-3.164820	0.671864
C	-3.227477	-1.886844	-0.102296
C	-1.995620	-2.750097	-0.253517
C	-3.937851	-4.352381	0.212870
C	-2.970679	-3.091224	2.169561
C	-4.143056	-1.727101	-1.259279
C	-0.694681	-2.272245	0.248021
C	-5.338769	-1.133797	-1.209955
C	-6.189791	-0.995375	-2.434966
C	-5.927586	-0.561455	0.042646
C	1.634461	-2.426744	-0.109015
C	1.918513	-1.020033	-0.558596
C	2.664978	-0.181761	0.257552
C	1.475826	-0.556937	-1.794288
C	2.990247	1.098890	-0.167494
C	1.789748	0.731207	-2.199767
C	2.554406	1.567926	-1.399397
C	3.611645	3.173820	0.820168
C	4.755249	3.943307	0.988358
C	2.350730	3.754667	0.887150
C	4.634976	5.304007	1.228539
C	2.247078	5.119404	1.116962
C	3.382585	5.899676	1.288445
H	-3.072722	-0.994830	0.498235
H	-1.931146	-3.326046	-1.170577
H	-3.986130	-4.433535	-0.872791
H	-4.962860	-4.282682	0.583674
H	-3.510293	-5.281578	0.594845
H	-2.476438	-2.182274	2.504427
H	-2.404788	-3.943696	2.551458
H	-3.956258	-3.117320	2.639590
H	-3.802967	-2.123896	-2.211831
H	-6.418694	0.054131	-2.639151
H	-7.150943	-1.499845	-2.303696
H	-5.709201	-1.412186	-3.320257
H	-5.330257	-0.761074	0.931161
H	-6.926495	-0.969255	0.217879
H	-6.049744	0.521877	-0.042966
H	2.274366	-3.128948	-0.644764
H	1.838691	-2.544426	0.957276
H	3.002809	-0.522814	1.229326
H	0.888984	-1.194375	-2.443781
H	1.445524	1.090169	-3.161062
H	2.805912	2.564628	-1.739252
H	5.730390	3.474986	0.937156
H	1.455899	3.156399	0.769848
H	5.528485	5.899957	1.363319
H	1.265388	5.572286	1.170028
H	3.291630	6.962278	1.471125

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	1.425912
O1	C10	1.335816
O2	C10	1.207675
O3	C21	1.366527
O3	C18	1.365669
C4	C5	1.497485
C4	C8	1.507724
C4	C6	1.519994
C4	C7	1.508973
C5	C9	1.484053
C5	H27	1.086405
C5	C6	1.511802
C6	C10	1.473881
C6	H28	1.084838
C7	H30	1.092244
C7	H29	1.089760
C7	H31	1.091841
C8	H32	1.087474
C8	H33	1.092148
C8	H34	1.092234
C9	C11	1.335729
C9	H35	1.086491
C11	C12	1.498016
C11	C13	1.497762
C12	H38	1.090155
C12	H36	1.093413
C12	H37	1.093405
C13	H41	1.093554
C13	H39	1.089086
C13	H40	1.093081
C14	C15	1.503876
C14	H43	1.092033
C14	H42	1.090686
C15	C16	1.387807
C15	C17	1.391892
C16	C18	1.387995
C16	H44	1.083878
C17	C19	1.386461
C17	H45	1.082844
C18	C20	1.388358
C19	C20	1.387585
C19	H46	1.082327
C20	H47	1.082669
C21	C22	1.388607
C21	C23	1.389884
C22	H48	1.082980
C22	C24	1.386960
C23	C25	1.387827
C23	H49	1.082777
C24	C26	1.388126
C24	H50	1.082442
C25	C26	1.388383
C25	H51	1.082420
C26	H52	1.082020

Solvation input


CPCM Dielectric	-0.02547199Eh
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	-1117.86967768	Eh
Nuclear Repulsion	2167.47779100	Eh
Electronic Energy	-3285.34746867	Eh
One Electron Energy	-5824.84833729	Eh
Two Electron Energy	2539.50086861	Eh
Potential Energy	-2230.68246715	Eh
Kinetic Energy	1112.81278947	Eh
Virial Ratio	2.00454424
Dispersion correction	-0.023218231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.77944	34.96887	-0.81057
y	-11.78776	11.44910	-0.33867
z	-2.05323	1.21709	-0.83614
μ [Debye]			3.08266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86967768	Eh
Final Single Point Energy	-1117.89289591
CPCM Dielectric	-0.02547199	Eh
Nuclear Repulsion	2167.477791	Eh
Dispersion correction	-0.023218231	Eh

Report data

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