Phenothrin_RR_CONF402_octanol

Title:	Phenothrin_RR_CONF402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410559
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_CONF402_octanol
O	-0.540384	-1.164397	-1.752336
O	-1.342701	-0.064791	0.018646
O	3.363250	2.027313	1.379307
C	-2.459170	-2.981535	0.600294
C	-3.562289	-2.040475	0.216186
C	-2.330240	-2.138538	-0.657625
C	-2.626283	-4.465731	0.384857
C	-1.634712	-2.654243	1.821128
C	-4.857021	-2.498405	-0.324561
C	-1.383439	-1.011659	-0.729925
C	-6.068655	-2.046961	0.015938
C	-7.300249	-2.587027	-0.647044
C	-6.330808	-0.985784	1.041343
C	0.478281	-0.176778	-1.915503
C	1.518423	-0.238646	-0.832222
C	1.954195	0.937050	-0.237394
C	2.061803	-1.457076	-0.432016
C	2.943753	0.895133	0.737180
C	3.032319	-1.487123	0.557102
C	3.486865	-0.313629	1.142739
C	3.639046	3.155715	0.657941
C	4.282857	3.109617	-0.573235
C	3.298973	4.372782	1.232432
C	4.578982	4.296370	-1.228217
C	3.610162	5.551511	0.569803
C	4.245160	5.520434	-0.664220
H	-3.598718	-1.141404	0.821579
H	-2.439127	-2.693718	-1.583300
H	-3.191048	-4.911143	1.206701
H	-1.651599	-4.956715	0.351014
H	-3.144120	-4.707829	-0.542510
H	-1.604729	-1.590508	2.048125
H	-0.605838	-3.003283	1.707282
H	-2.056149	-3.159169	2.692881
H	-4.806434	-3.269014	-1.088803
H	-7.971976	-3.047157	0.082850
H	-7.067201	-3.333701	-1.406401
H	-7.870437	-1.786724	-1.127069
H	-6.744953	-0.088016	0.571519
H	-5.448032	-0.685327	1.603944
H	-7.078959	-1.326266	1.762754
H	0.041744	0.822087	-1.979730
H	0.923557	-0.404000	-2.884706
H	1.512046	1.882624	-0.529795
H	1.732468	-2.383421	-0.885923
H	3.452527	-2.434227	0.869886
H	4.250938	-0.336295	1.909611
H	4.560233	2.163153	-1.020374
H	2.798372	4.395108	2.192424
H	5.082022	4.258711	-2.185995
H	3.345616	6.498922	1.021753
H	4.481619	6.441679	-1.180165

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	1.428178
O1	C10	1.333940
O2	C10	1.207716
O3	C21	1.367378
O3	C18	1.367529
C4	C7	1.509032
C4	C8	1.509068
C4	C6	1.519746
C4	C5	1.500001
C5	C9	1.475953
C5	C6	1.513640
C5	H27	1.084507
C6	C10	1.473606
C6	H28	1.084876
C7	H30	1.091888
C7	H29	1.092144
C7	H31	1.089393
C8	H34	1.092022
C8	H33	1.092415
C8	H32	1.088099
C9	C11	1.337086
C9	H35	1.086491
C11	C13	1.498758
C11	C12	1.499347
C12	H36	1.093472
C12	H37	1.090164
C12	H38	1.093628
C13	H39	1.094641
C13	H40	1.089077
C13	H41	1.093660
C14	C15	1.503070
C14	H42	1.091980
C14	H43	1.090530
C15	C16	1.387796
C15	C17	1.392838
C16	H44	1.084022
C16	C18	1.389524
C17	H45	1.082870
C17	C19	1.386059
C18	C20	1.385841
C19	H46	1.082319
C19	C20	1.388046
C20	H47	1.082781
C21	C23	1.388143
C21	C22	1.390112
C22	H48	1.082897
C22	C24	1.387470
C23	C25	1.387558
C23	H49	1.082906
C24	H50	1.082500
C24	C26	1.388475
C25	H51	1.082511
C25	C26	1.388165
C26	H52	1.082037

Solvation input


CPCM Dielectric	-0.02648482Eh
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	-1117.87054649	Eh
Nuclear Repulsion	2177.18990030	Eh
Electronic Energy	-3295.06044678	Eh
One Electron Energy	-5844.26299033	Eh
Two Electron Energy	2549.20254355	Eh
Potential Energy	-2230.67808766	Eh
Kinetic Energy	1112.80754117	Eh
Virial Ratio	2.00454976
Dispersion correction	-0.023397546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83898	30.70046	-0.13852
y	-17.82344	17.06626	-0.75718
z	1.88140	-2.83771	-0.95631
μ [Debye]			3.12035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87054649	Eh
Final Single Point Energy	-1117.89394403
CPCM Dielectric	-0.02648482	Eh
Nuclear Repulsion	2177.1899003	Eh
Dispersion correction	-0.023397546	Eh

Report data

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