Phenothrin_RR_CONF37_octanol

Title:	Phenothrin_RR_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417387
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_RR_CONF37_octanol
O	0.236127	-2.437631	0.493122
O	0.702360	-2.250696	-1.680641
O	2.518595	2.042770	0.657073
C	-2.715626	-2.351804	-0.460466
C	-2.285261	-1.080338	0.205072
C	-1.459881	-1.644551	-0.942738
C	-3.875832	-2.344356	-1.427401
C	-2.626465	-3.640338	0.322275
C	-2.989065	0.204993	0.035894
C	-0.082316	-2.142754	-0.767218
C	-3.029804	1.210991	0.917660
C	-3.815815	2.453780	0.623398
C	-2.329613	1.227896	2.242448
C	1.589279	-2.783493	0.774502
C	2.525223	-1.617460	0.602603
C	2.071661	-0.313633	0.752331
C	3.865431	-1.847008	0.307283
C	2.942477	0.746445	0.542515
C	4.737101	-0.779734	0.154312
C	4.279090	0.526701	0.250462
C	1.390304	2.455696	0.005761
C	0.756642	3.576573	0.528469
C	0.903617	1.845162	-1.145531
C	-0.363691	4.090378	-0.106806
C	-0.226962	2.364708	-1.761258
C	-0.866064	3.485446	-1.251284
H	-1.839883	-1.234461	1.180593
H	-1.577056	-1.145506	-1.898725
H	-3.894574	-1.464173	-2.068919
H	-4.825370	-2.384330	-0.889340
H	-3.830633	-3.218386	-2.080132
H	-1.875671	-3.618698	1.109138
H	-2.402736	-4.483734	-0.334630
H	-3.587286	-3.844555	0.799380
H	-3.522045	0.341927	-0.900423
H	-4.640405	2.569821	1.333199
H	-4.237909	2.450479	-0.381789
H	-3.195751	3.347928	0.727425
H	-3.035874	1.427317	3.052961
H	-1.595330	2.038598	2.269104
H	-1.803701	0.305486	2.481480
H	1.912488	-3.629379	0.163836
H	1.577207	-3.116089	1.813246
H	1.038262	-0.110655	1.007192
H	4.226674	-2.861160	0.186592
H	5.779194	-0.963852	-0.072885
H	4.948278	1.363624	0.096004
H	1.145611	4.046792	1.423185
H	1.388478	0.976176	-1.571477
H	-0.848234	4.967650	0.302440
H	-0.603908	1.883988	-2.654993
H	-1.745250	3.883414	-1.740353

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	1.424716
O1	C10	1.332972
O2	C10	1.209012
O3	C18	1.368670
O3	C21	1.366659
C4	C5	1.498259
C4	C8	1.510282
C4	C6	1.519766
C4	C7	1.510330
C5	C9	1.475140
C5	H27	1.083401
C5	C6	1.522188
C6	H28	1.084752
C6	C10	1.475364
C7	H31	1.091801
C7	H29	1.089320
C7	H30	1.092122
C8	H34	1.092021
C8	H33	1.092198
C8	H32	1.087802
C9	C11	1.338358
C9	H35	1.086052
C11	C13	1.498538
C11	C12	1.499643
C12	H38	1.093070
C12	H37	1.090218
C12	H36	1.094181
C13	H40	1.094130
C13	H41	1.088375
C13	H39	1.093391
C14	C15	1.505049
C14	H43	1.090759
C14	H42	1.092200
C15	C17	1.391425
C15	C16	1.388561
C16	H44	1.083544
C16	C18	1.387843
C17	H45	1.083313
C17	C19	1.386464
C18	C20	1.385683
C19	H46	1.082347
C19	C20	1.387729
C20	H47	1.082640
C21	C23	1.391075
C21	C22	1.389646
C22	H48	1.083014
C22	C24	1.386620
C23	H49	1.082431
C23	C25	1.388257
C24	H50	1.082530
C24	C26	1.388579
C25	H51	1.082563
C25	C26	1.387292
C26	H52	1.081913

Solvation input


CPCM Dielectric	-0.02720120Eh
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	-1117.86774866	Eh
Nuclear Repulsion	2380.77485791	Eh
Electronic Energy	-3498.64260657	Eh
One Electron Energy	-6251.17195306	Eh
Two Electron Energy	2752.52934649	Eh
Potential Energy	-2230.66085083	Eh
Kinetic Energy	1112.79310217	Eh
Virial Ratio	2.00456028
Dispersion correction	-0.029881826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.93332	24.97239	-0.96093
y	-2.28431	1.92601	-0.35830
z	3.15626	-2.24810	0.90815
μ [Debye]			3.48190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86774866	Eh
Final Single Point Energy	-1117.89763049
CPCM Dielectric	-0.0272012	Eh
Nuclear Repulsion	2380.77485791	Eh
Dispersion correction	-0.029881826	Eh

Report data

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