Phenothrin_RS_CONF32_octanol

Title:	Phenothrin_RS_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462228
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_RS_CONF32_octanol
O	-1.949581	1.200482	-1.816820
O	-1.350262	-0.862507	-1.204552
O	2.926412	0.567895	0.911261
C	-4.234016	-1.176913	-0.110199
C	-3.471885	-0.500987	0.974807
C	-3.431136	0.061001	-0.457065
C	-5.731609	-0.971802	-0.125143
C	-3.832157	-2.543487	-0.607547
C	-2.273830	-1.092710	1.614406
C	-2.152185	0.040397	-1.182748
C	-1.349282	-0.369830	2.251925
C	-0.163776	-1.006331	2.906083
C	-1.428787	1.129599	2.322727
C	-0.649429	1.441329	-2.373094
C	0.299581	1.882870	-1.294533
C	1.213144	0.988992	-0.745669
C	0.218690	3.181069	-0.798671
C	2.045568	1.402776	0.287397
C	1.049669	3.580234	0.237039
C	1.967696	2.697256	0.783448
C	3.480174	-0.494902	0.250032
C	4.056085	-0.356799	-1.006990
C	3.508581	-1.713056	0.912991
C	4.654563	-1.457725	-1.601464
C	4.122464	-2.802866	0.311785
C	4.691642	-2.682800	-0.948047
H	-4.062233	0.134128	1.631561
H	-4.010843	0.963475	-0.611720
H	-6.224991	-1.706366	0.514891
H	-6.133631	-1.087525	-1.133800
H	-6.012898	0.019576	0.233010
H	-2.767636	-2.747374	-0.541995
H	-4.129464	-2.672774	-1.650109
H	-4.350081	-3.308373	-0.024914
H	-2.159265	-2.171414	1.572795
H	-0.141071	-0.790779	3.977936
H	0.766827	-0.606687	2.494004
H	-0.152214	-2.088984	2.778599
H	-1.358637	1.583819	1.330599
H	-0.625492	1.548664	2.928587
H	-2.373437	1.469318	2.754087
H	-0.802111	2.236622	-3.101505
H	-0.278918	0.564469	-2.905076
H	1.264178	-0.024015	-1.123220
H	-0.490187	3.880642	-1.224867
H	0.990986	4.590559	0.620681
H	2.620760	3.006764	1.589868
H	4.042472	0.597071	-1.519497
H	3.058917	-1.804396	1.894060
H	5.100532	-1.352437	-2.582081
H	4.146732	-3.751706	0.832134
H	5.162823	-3.536581	-1.416974

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	C10	1.337495
O1	C14	1.434518
O2	C10	1.207804
O3	C21	1.368727
O3	C18	1.364595
C4	C5	1.488273
C4	C8	1.508764
C4	C7	1.511648
C4	C6	1.515706
C5	C9	1.481404
C5	C6	1.538749
C5	H27	1.087753
C6	H28	1.083715
C6	C10	1.470631
C7	H31	1.090975
C7	H30	1.091972
C7	H29	1.092087
C8	H32	1.085851
C8	H33	1.091807
C8	H34	1.092134
C9	C11	1.335580
C9	H35	1.085568
C11	C13	1.503204
C11	C12	1.496155
C12	H36	1.093548
C12	H38	1.090194
C12	H37	1.093410
C13	H39	1.093414
C13	H40	1.089938
C13	H41	1.092632
C14	H43	1.090489
C14	H42	1.089213
C14	C15	1.502955
C15	C17	1.392028
C15	C16	1.390995
C16	H44	1.082281
C16	C18	1.389738
C17	C19	1.386562
C17	H45	1.083306
C18	C20	1.388456
C19	H46	1.082304
C19	C20	1.385997
C20	H47	1.082867
C21	C22	1.389550
C21	C23	1.387163
C22	H48	1.082920
C22	C24	1.386944
C23	H49	1.083068
C23	C25	1.387799
C24	C26	1.388934
C24	H50	1.082397
C25	C26	1.387644
C25	H51	1.082428
C26	H52	1.082056

Solvation input


CPCM Dielectric	-0.02455215Eh
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	-1117.86473821	Eh
Nuclear Repulsion	2350.50794391	Eh
Electronic Energy	-3468.37268212	Eh
One Electron Energy	-6191.45291730	Eh
Two Electron Energy	2723.08023518	Eh
Potential Energy	-2230.67368641	Eh
Kinetic Energy	1112.80894819	Eh
Virial Ratio	2.00454327
Dispersion correction	-0.028909868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.17739	17.72840	-0.44899
y	-6.47911	7.17799	0.69888
z	7.33196	-7.53932	-0.20737
μ [Debye]			2.17622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86473821	Eh
Final Single Point Energy	-1117.89364808
CPCM Dielectric	-0.02455215	Eh
Nuclear Repulsion	2350.50794391	Eh
Dispersion correction	-0.028909868	Eh

Report data

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