Phenothrin_RS_CONF556_octanol

Title:	Phenothrin_RS_CONF556_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410081
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_CONF556_octanol
O	-1.820472	1.360905	-1.199539
O	-1.766883	1.241927	1.029820
O	2.552315	-1.017185	-0.924325
C	-2.825351	-1.670389	0.451327
C	-3.989462	-0.837687	0.862013
C	-3.060252	-0.333536	-0.238404
C	-3.101193	-2.880052	-0.409557
C	-1.647924	-1.864917	1.373282
C	-4.085496	-0.191876	2.194585
C	-2.165632	0.813894	-0.025662
C	-4.863763	0.854611	2.479130
C	-4.932995	1.425187	3.862570
C	-5.687623	1.567781	1.452529
C	-0.868680	2.419001	-1.171795
C	0.504068	1.962278	-0.758387
C	0.948451	0.678536	-1.049343
C	1.356137	2.851688	-0.113345
C	2.223930	0.283035	-0.670254
C	2.634777	2.451116	0.243062
C	3.079895	1.164549	-0.021507
C	3.857289	-1.368638	-1.145870
C	4.363544	-2.443721	-0.431433
C	4.632759	-0.718472	-2.098271
C	5.660192	-2.875227	-0.676173
C	5.929525	-1.154381	-2.326231
C	6.448685	-2.231266	-1.618855
H	-4.943983	-1.161072	0.454503
H	-3.446722	-0.405348	-1.248587
H	-2.239070	-3.120806	-1.035163
H	-3.957673	-2.726780	-1.067456
H	-3.312871	-3.752867	0.211881
H	-1.439363	-1.013667	2.016362
H	-0.743261	-2.072305	0.797442
H	-1.827476	-2.726621	2.019712
H	-3.497013	-0.627568	2.996547
H	-5.951713	1.383271	4.257238
H	-4.645083	2.480155	3.865133
H	-4.279919	0.898575	4.558762
H	-6.707473	1.727041	1.808817
H	-5.745327	1.040866	0.502354
H	-5.272952	2.559395	1.254499
H	-1.210775	3.234960	-0.530587
H	-0.848037	2.796716	-2.195283
H	0.310860	-0.034326	-1.559265
H	1.016611	3.852928	0.122320
H	3.292044	3.142686	0.754289
H	4.071366	0.860026	0.287909
H	3.744975	-2.940521	0.305490
H	4.231283	0.115154	-2.661358
H	6.053903	-3.716833	-0.121043
H	6.535893	-0.649895	-3.067459
H	7.460211	-2.567643	-1.804724

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	1.340277
O1	C14	1.423462
O2	C10	1.206754
O3	C21	1.369510
O3	C18	1.364903
C4	C5	1.489030
C4	C8	1.508037
C4	C7	1.510131
C4	C6	1.522525
C5	C9	1.483928
C5	H27	1.087084
C5	C6	1.525948
C6	H28	1.083968
C6	C10	1.470442
C7	H29	1.092063
C7	H30	1.090817
C7	H31	1.092153
C8	H34	1.092083
C8	H32	1.087049
C8	H33	1.092253
C9	C11	1.334841
C9	H35	1.085948
C11	C12	1.498084
C11	C13	1.497086
C12	H36	1.093301
C12	H37	1.093553
C12	H38	1.090189
C13	H39	1.091970
C13	H41	1.092916
C13	H40	1.088027
C14	H42	1.092687
C14	H43	1.091156
C14	C15	1.504639
C15	C17	1.390378
C15	C16	1.389289
C16	H44	1.083843
C16	C18	1.388156
C17	H45	1.083189
C17	C19	1.386508
C18	C20	1.389466
C19	C20	1.386860
C19	H46	1.082415
C20	H47	1.082353
C21	C23	1.389654
C21	C22	1.386549
C22	C24	1.388305
C22	H48	1.082817
C23	C25	1.386933
C23	H49	1.083135
C24	H50	1.082349
C24	C26	1.387464
C25	C26	1.389097
C25	H51	1.082408
C26	H52	1.082073

Solvation input


CPCM Dielectric	-0.02716249Eh
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	-1117.86620474	Eh
Nuclear Repulsion	2236.59134585	Eh
Electronic Energy	-3354.45755060	Eh
One Electron Energy	-5963.56070264	Eh
Two Electron Energy	2609.10315204	Eh
Potential Energy	-2230.68029890	Eh
Kinetic Energy	1112.81409416	Eh
Virial Ratio	2.00453994
Dispersion correction	-0.024708815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.82138	22.93149	0.11011
y	-2.96004	2.98906	0.02902
z	10.54684	-11.33973	-0.79288
μ [Debye]			2.03603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86620474	Eh
Final Single Point Energy	-1117.89091356
CPCM Dielectric	-0.02716249	Eh
Nuclear Repulsion	2236.59134585	Eh
Dispersion correction	-0.024708815	Eh

Report data

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