Phenothrin_RR_CONF242_octanol

Title:	Phenothrin_RR_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461756
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_CONF242_octanol
O	0.371186	-2.639379	0.361030
O	-0.474213	-0.701060	1.083622
O	3.572880	2.236949	-0.243777
C	-3.193759	-2.260551	0.912267
C	-3.034029	-1.429930	-0.324207
C	-1.908828	-2.355565	0.110180
C	-4.076365	-3.485371	0.878295
C	-3.216917	-1.559772	2.248702
C	-3.742109	-1.724059	-1.585538
C	-0.632037	-1.785552	0.574791
C	-4.360152	-0.844357	-2.380648
C	-5.018004	-1.294075	-3.651319
C	-4.460372	0.627264	-2.117394
C	1.695651	-2.204734	0.681281
C	2.181636	-1.153454	-0.275843
C	2.644615	0.061187	0.207969
C	2.168204	-1.390801	-1.648441
C	3.080875	1.037920	-0.678677
C	2.614993	-0.412782	-2.522331
C	3.067011	0.810168	-2.045574
C	2.948555	2.905981	0.772407
C	1.566810	2.910838	0.927897
C	3.758485	3.639096	1.628960
C	1.004662	3.649474	1.959151
C	3.180454	4.381447	2.648540
C	1.803344	4.387366	2.822345
H	-2.838633	-0.381673	-0.125185
H	-1.803715	-3.268142	-0.466111
H	-3.982524	-4.052882	-0.046650
H	-5.125813	-3.204873	0.990921
H	-3.824216	-4.158195	1.700325
H	-2.766556	-2.180149	3.026595
H	-4.252011	-1.371189	2.541116
H	-2.702842	-0.601431	2.242555
H	-3.743031	-2.764867	-1.896430
H	-4.901768	-2.364651	-3.820882
H	-4.600609	-0.770213	-4.515723
H	-6.087975	-1.069079	-3.643416
H	-3.940272	1.193211	-2.893930
H	-4.053152	0.932671	-1.156261
H	-5.503590	0.950036	-2.149882
H	2.302083	-3.107190	0.604228
H	1.750681	-1.854352	1.713768
H	2.654023	0.243901	1.276018
H	1.810782	-2.336582	-2.036880
H	2.604907	-0.595870	-3.588984
H	3.406354	1.579780	-2.727380
H	0.927527	2.346466	0.260487
H	4.833083	3.627831	1.495139
H	-0.070936	3.649082	2.080830
H	3.815124	4.951919	3.314519
H	1.356153	4.961983	3.622715

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	1.430274
O1	C10	1.334605
O2	C10	1.208280
O3	C18	1.367069
O3	C21	1.367485
C4	C5	1.498103
C4	C8	1.509200
C4	C7	1.510077
C4	C6	1.517702
C5	H27	1.084727
C5	C9	1.476091
C5	C6	1.520385
C6	C10	1.473422
C6	H28	1.084415
C7	H30	1.092110
C7	H31	1.091790
C7	H29	1.089219
C8	H32	1.092158
C8	H33	1.092011
C8	H34	1.087533
C9	H35	1.086249
C9	C11	1.337181
C11	C13	1.498337
C11	C12	1.499873
C12	H37	1.093547
C12	H38	1.093400
C12	H36	1.090135
C13	H40	1.087602
C13	H39	1.092615
C13	H41	1.092493
C14	H43	1.091707
C14	H42	1.090011
C14	C15	1.502484
C15	C16	1.387003
C15	C17	1.393032
C16	C18	1.389414
C16	H44	1.083606
C17	H45	1.083115
C17	C19	1.385578
C18	C20	1.385810
C19	H46	1.082299
C19	C20	1.388245
C20	H47	1.082735
C21	C23	1.388210
C21	C22	1.390475
C22	H48	1.082883
C22	C24	1.387472
C23	C25	1.387353
C23	H49	1.082957
C24	H50	1.082459
C24	C26	1.388338
C25	C26	1.388047
C25	H51	1.082484
C26	H52	1.082015

Solvation input


CPCM Dielectric	-0.02514258Eh
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	-1117.87045840	Eh
Nuclear Repulsion	2228.17649223	Eh
Electronic Energy	-3346.04695063	Eh
One Electron Energy	-5946.37386690	Eh
Two Electron Energy	2600.32691626	Eh
Potential Energy	-2230.68551587	Eh
Kinetic Energy	1112.81505747	Eh
Virial Ratio	2.00454289
Dispersion correction	-0.023420614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.35332	31.62474	-0.72858
y	-9.25754	8.32633	-0.93121
z	-4.24785	4.01821	-0.22964
μ [Debye]			3.06148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8704584	Eh
Final Single Point Energy	-1117.89387902
CPCM Dielectric	-0.02514258	Eh
Nuclear Repulsion	2228.17649223	Eh
Dispersion correction	-0.023420614	Eh

Report data

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