Phenothrin_RS_CONF313_octanol

Title:	Phenothrin_RS_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416956
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_RS_CONF313_octanol
O	-1.655831	2.216942	0.468808
O	-0.766332	0.195707	0.803330
O	3.567014	0.825634	-1.729504
C	-3.502538	-0.668358	-0.522372
C	-3.605627	-0.923455	0.941368
C	-3.128649	0.440211	0.452551
C	-4.783077	-0.436826	-1.288183
C	-2.437046	-1.348427	-1.346030
C	-2.733274	-1.886528	1.654692
C	-1.734787	0.887647	0.599585
C	-2.539811	-1.884070	2.975622
C	-1.675017	-2.908512	3.642428
C	-3.131866	-0.832457	3.869378
C	-0.351084	2.802761	0.461959
C	0.416818	2.430322	-0.775405
C	1.650490	1.806770	-0.664542
C	-0.111651	2.692033	-2.037873
C	2.341772	1.430257	-1.808802
C	0.594229	2.325330	-3.172678
C	1.821076	1.683089	-3.067181
C	3.736075	-0.245981	-0.896765
C	5.002248	-0.420295	-0.353280
C	2.720022	-1.156660	-0.627761
C	5.252156	-1.514304	0.461804
C	2.984153	-2.241293	0.196590
C	4.245260	-2.426683	0.746317
H	-4.614603	-0.861185	1.343372
H	-3.853477	1.243174	0.524614
H	-5.540879	0.054884	-0.676578
H	-5.200987	-1.384941	-1.633432
H	-4.607975	0.187322	-2.166939
H	-2.819259	-2.297308	-1.728283
H	-1.522578	-1.564590	-0.799315
H	-2.167466	-0.734405	-2.208000
H	-2.249621	-2.655676	1.060304
H	-2.240272	-3.480283	4.383487
H	-0.851515	-2.434178	4.183693
H	-1.245903	-3.612506	2.929023
H	-4.152287	-0.567604	3.587905
H	-2.542235	0.088342	3.831337
H	-3.150486	-1.154651	4.911201
H	0.201546	2.532517	1.364055
H	-0.535941	3.876417	0.495512
H	2.062786	1.600927	0.316488
H	-1.072421	3.182277	-2.137220
H	0.183539	2.528563	-4.153250
H	2.367355	1.381607	-3.952109
H	5.784707	0.296124	-0.570718
H	1.730953	-1.033091	-1.050944
H	6.240453	-1.645903	0.883398
H	2.191210	-2.948003	0.405489
H	4.442020	-3.275493	1.387806

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	1.338044
O1	C14	1.430243
O2	C10	1.207559
O3	C18	1.368603
O3	C21	1.367624
C4	C6	1.522890
C4	C7	1.509918
C4	C8	1.508701
C4	C5	1.489375
C5	H27	1.087896
C5	C9	1.482343
C5	C6	1.525134
C6	H28	1.084121
C6	C10	1.471281
C7	H29	1.090919
C7	H31	1.091986
C7	H30	1.092139
C8	H33	1.087141
C8	H32	1.092053
C8	H34	1.092103
C9	C11	1.335024
C9	H35	1.085728
C11	C13	1.501739
C11	C12	1.497324
C12	H37	1.093671
C12	H36	1.093437
C12	H38	1.090272
C13	H40	1.094067
C13	H39	1.091161
C13	H41	1.090665
C14	C15	1.503148
C14	H42	1.091883
C14	H43	1.089970
C15	C16	1.386742
C15	C17	1.393412
C16	H44	1.083872
C16	C18	1.388871
C17	C19	1.385828
C17	H45	1.083184
C18	C20	1.385123
C19	C20	1.388797
C19	H46	1.082355
C20	H47	1.082779
C21	C22	1.388868
C21	C23	1.390706
C22	H48	1.082949
C22	C24	1.386965
C23	H49	1.082871
C23	C25	1.387713
C24	H50	1.082493
C24	C26	1.388244
C25	H51	1.082514
C25	C26	1.388150
C26	H52	1.081989

Solvation input


CPCM Dielectric	-0.02614042Eh
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	-1117.86514174	Eh
Nuclear Repulsion	2298.89793521	Eh
Electronic Energy	-3416.76307695	Eh
One Electron Energy	-6088.20550057	Eh
Two Electron Energy	2671.44242362	Eh
Potential Energy	-2230.67324233	Eh
Kinetic Energy	1112.80810059	Eh
Virial Ratio	2.00454440
Dispersion correction	-0.025823950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.22601	21.00006	-1.22595
y	-12.56132	12.93182	0.37050
z	10.11094	-9.96810	0.14283
μ [Debye]			3.27549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86514174	Eh
Final Single Point Energy	-1117.89096569
CPCM Dielectric	-0.02614042	Eh
Nuclear Repulsion	2298.89793521	Eh
Dispersion correction	-0.025823950	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License