Phenothrin_RR_CONF1239_octanol

Title:	Phenothrin_RR_CONF1239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461700
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF1239_octanol
O	0.023161	-1.493046	0.222969
O	-1.347776	-1.763010	1.962222
O	3.708143	2.356639	-1.028996
C	-3.149093	-3.175281	-0.183715
C	-3.640504	-1.776849	0.031847
C	-2.178342	-2.007497	-0.273057
C	-3.469492	-3.858478	-1.490401
C	-3.117380	-4.123425	0.988426
C	-4.486005	-1.074973	-0.965476
C	-1.163631	-1.752082	0.766998
C	-5.812243	-0.938328	-0.883921
C	-6.584922	-0.204002	-1.936698
C	-6.635966	-1.497870	0.234646
C	1.114693	-1.217388	1.113772
C	2.264148	-0.757837	0.270640
C	2.442098	0.601685	0.042908
C	3.131945	-1.676877	-0.310002
C	3.498664	1.037836	-0.745938
C	4.170103	-1.231882	-1.114613
C	4.364248	0.123968	-1.331159
C	3.441756	3.322904	-0.097508
C	2.873446	4.501517	-0.559417
C	3.774902	3.175208	1.244007
C	2.632932	5.539375	0.329656
C	3.514754	4.216020	2.123759
C	2.943662	5.399494	1.674972
H	-3.843651	-1.534806	1.071275
H	-1.856609	-1.763875	-1.280083
H	-3.440547	-3.177348	-2.340756
H	-4.469451	-4.297011	-1.455187
H	-2.761024	-4.665436	-1.688036
H	-2.306859	-4.849153	0.890125
H	-4.053651	-4.684579	1.026101
H	-3.003300	-3.620681	1.946027
H	-3.977103	-0.648236	-1.825274
H	-5.940463	0.188722	-2.723476
H	-7.138779	0.634868	-1.506300
H	-7.328277	-0.855773	-2.403739
H	-7.400216	-2.175417	-0.155465
H	-7.171592	-0.703023	0.760686
H	-6.051526	-2.050162	0.968942
H	1.371936	-2.121701	1.669858
H	0.830538	-0.445720	1.831250
H	1.754578	1.310933	0.488625
H	2.997165	-2.736785	-0.132700
H	4.846738	-1.944274	-1.568438
H	5.182882	0.473230	-1.947881
H	2.625432	4.605272	-1.608355
H	4.233518	2.263837	1.606716
H	2.190935	6.458046	-0.033920
H	3.768864	4.098782	3.169385
H	2.746648	6.206739	2.367911

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	1.435604
O1	C10	1.330993
O2	C10	1.209376
O3	C21	1.368320
O3	C18	1.365007
C4	C6	1.521203
C4	C7	1.508921
C4	C8	1.507945
C4	C5	1.497853
C5	C6	1.511318
C5	H27	1.086400
C5	C9	1.483966
C6	H28	1.084880
C6	C10	1.475327
C7	H29	1.089899
C7	H30	1.092460
C7	H31	1.091864
C8	H34	1.087550
C8	H32	1.092377
C8	H33	1.092207
C9	C11	1.335751
C9	H35	1.086434
C11	C13	1.497598
C11	C12	1.498201
C12	H36	1.090220
C12	H37	1.093482
C12	H38	1.093394
C13	H40	1.093341
C13	H39	1.093314
C13	H41	1.088939
C14	H42	1.092331
C14	H43	1.091325
C14	C15	1.497767
C15	C16	1.389902
C15	C17	1.390989
C16	H44	1.083688
C16	C18	1.388826
C17	H45	1.083054
C17	C19	1.386792
C18	C20	1.388119
C19	C20	1.386692
C19	H46	1.082264
C20	H47	1.082817
C21	C23	1.390131
C21	C22	1.387611
C22	C24	1.387605
C22	H48	1.082842
C23	C25	1.387419
C23	H49	1.082813
C24	H50	1.082361
C24	C26	1.387802
C25	H51	1.082428
C25	C26	1.388584
C26	H52	1.081954

Solvation input


CPCM Dielectric	-0.02510176Eh
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	-1117.87020825	Eh
Nuclear Repulsion	2138.03814027	Eh
Electronic Energy	-3255.90834852	Eh
One Electron Energy	-5765.45310547	Eh
Two Electron Energy	2509.54475696	Eh
Potential Energy	-2230.68003921	Eh
Kinetic Energy	1112.80983097	Eh
Virial Ratio	2.00454739
Dispersion correction	-0.022351367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.71300	35.50190	-0.21110
y	-15.12395	14.94105	-0.18290
z	-2.86957	2.42723	-0.44233
μ [Debye]			1.32970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87020825	Eh
Final Single Point Energy	-1117.89255961
CPCM Dielectric	-0.02510176	Eh
Nuclear Repulsion	2138.03814027	Eh
Dispersion correction	-0.022351367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License