Phenothrin_RR_CONF495_octanol

Title:	Phenothrin_RR_CONF495_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461823
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_CONF495_octanol
O	-0.491085	-2.109746	-1.222051
O	-1.524901	-0.170367	-0.819861
O	3.584073	2.222162	-0.756483
C	-2.937273	-2.011845	1.350581
C	-3.876561	-1.693075	0.237308
C	-2.503513	-2.234257	-0.093529
C	-3.144263	-3.271980	2.154872
C	-2.346242	-0.880781	2.155561
C	-5.083360	-2.517018	-0.036942
C	-1.493139	-1.374865	-0.732453
C	-5.563579	-2.799629	-1.250610
C	-6.796744	-3.631592	-1.428472
C	-4.929236	-2.324506	-2.520909
C	0.600463	-1.420871	-1.824352
C	1.473481	-0.721116	-0.819867
C	2.085113	0.473634	-1.174868
C	1.720943	-1.271043	0.434485
C	2.957264	1.100432	-0.295821
C	2.578932	-0.624694	1.312015
C	3.209803	0.559157	0.957876
C	3.829605	3.285703	0.066096
C	2.908140	3.730883	1.006352
C	5.026173	3.962238	-0.126920
C	3.201737	4.859506	1.758647
C	5.300258	5.095802	0.624246
C	4.393681	5.546911	1.573365
H	-3.986465	-0.629359	0.036902
H	-2.457633	-3.275490	-0.393061
H	-3.530283	-4.095453	1.553676
H	-3.846748	-3.099486	2.973287
H	-2.201763	-3.601359	2.596830
H	-1.341458	-1.126851	2.505953
H	-2.963508	-0.697566	3.037376
H	-2.288645	0.054329	1.602470
H	-5.619620	-2.895348	0.829285
H	-6.587979	-4.514442	-2.038812
H	-7.576732	-3.072964	-1.952599
H	-7.207065	-3.970450	-0.477142
H	-4.603753	-3.170454	-3.132808
H	-4.068349	-1.678176	-2.359338
H	-5.651398	-1.769976	-3.125967
H	0.248421	-0.723335	-2.587554
H	1.168844	-2.201014	-2.332777
H	1.891433	0.920523	-2.143302
H	1.255073	-2.201603	0.732823
H	2.773345	-1.054817	2.286075
H	3.891657	1.039027	1.648403
H	1.967405	3.214459	1.150613
H	5.732843	3.605790	-0.866044
H	2.483743	5.206178	2.490772
H	6.232470	5.623344	0.468159
H	4.611528	6.429199	2.160623

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	1.424357
O1	C10	1.335615
O2	C10	1.208083
O3	C18	1.365056
O3	C21	1.366763
C4	C5	1.491058
C4	C8	1.508846
C4	C6	1.524162
C4	C7	1.509195
C5	C6	1.512479
C5	H27	1.087995
C5	C9	1.486761
C6	C10	1.472289
C6	H28	1.084431
C7	H29	1.090209
C7	H31	1.091844
C7	H30	1.092265
C8	H34	1.087960
C8	H32	1.092207
C8	H33	1.091871
C9	H35	1.086765
C9	C11	1.335466
C11	C13	1.497262
C11	C12	1.498163
C12	H36	1.093399
C12	H37	1.093232
C12	H38	1.090054
C13	H40	1.088565
C13	H41	1.093214
C13	H39	1.093612
C14	C15	1.503598
C14	H42	1.092230
C14	H43	1.090952
C15	C17	1.391782
C15	C16	1.388361
C16	C18	1.387893
C16	H44	1.084014
C17	C19	1.387073
C17	H45	1.082581
C18	C20	1.388708
C19	H46	1.082402
C19	C20	1.387413
C20	H47	1.082602
C21	C22	1.389735
C21	C23	1.388067
C22	C24	1.387781
C22	H48	1.082815
C23	C25	1.387206
C23	H49	1.082932
C24	C26	1.388375
C24	H50	1.082453
C25	H51	1.082443
C25	C26	1.387879
C26	H52	1.082017

Solvation input


CPCM Dielectric	-0.02500916Eh
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	-1117.86914794	Eh
Nuclear Repulsion	2179.15817339	Eh
Electronic Energy	-3297.02732134	Eh
One Electron Energy	-5848.07245769	Eh
Two Electron Energy	2551.04513635	Eh
Potential Energy	-2230.67671592	Eh
Kinetic Energy	1112.80756797	Eh
Virial Ratio	2.00454848
Dispersion correction	-0.024061877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.72854	29.58909	-0.13945
y	-16.82360	15.79968	-1.02392
z	4.34206	-3.87635	0.46571
μ [Debye]			2.88104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86914794	Eh
Final Single Point Energy	-1117.89320982
CPCM Dielectric	-0.02500916	Eh
Nuclear Repulsion	2179.15817339	Eh
Dispersion correction	-0.024061877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License