Phenothrin_RS_CONF30_water

Title:	Phenothrin_RS_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409964
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_CONF30_water
O	-1.481030	1.736762	1.538257
O	-2.582209	1.633112	-0.400665
O	3.221002	0.778833	-0.383088
C	-3.568347	-1.170147	0.459749
C	-2.125511	-1.458615	0.170368
C	-2.518839	-0.272237	1.066595
C	-4.249873	-2.087025	1.448654
C	-4.498775	-0.706697	-0.634950
C	-1.513538	-1.260272	-1.156626
C	-2.235447	1.105532	0.631711
C	-0.696431	-2.115861	-1.783077
C	-0.125644	-1.774466	-3.126825
C	-0.261821	-3.447696	-1.254579
C	-0.892280	2.985341	1.146849
C	0.161901	2.760031	0.099663
C	1.210573	1.888990	0.380495
C	0.082607	3.369585	-1.145531
C	2.150963	1.606222	-0.598907
C	1.047472	3.102807	-2.107555
C	2.074836	2.209938	-1.848226
C	3.125379	-0.287501	0.477032
C	1.998358	-1.098507	0.540770
C	4.244252	-0.567523	1.248621
C	1.995353	-2.183659	1.405824
C	4.232923	-1.667386	2.094878
C	3.107316	-2.474351	2.185187
H	-1.704735	-2.273087	0.749229
H	-2.316638	-0.438367	2.118488
H	-5.094179	-1.586315	1.926708
H	-3.570144	-2.417670	2.234774
H	-4.632027	-2.976386	0.944241
H	-4.010074	-0.172635	-1.444415
H	-5.280315	-0.061048	-0.230590
H	-4.991670	-1.577485	-1.071817
H	-1.747016	-0.339075	-1.678146
H	-0.450019	-0.795006	-3.477452
H	-0.413009	-2.515195	-3.877288
H	0.967316	-1.776558	-3.095257
H	-0.567191	-4.242647	-1.939995
H	-0.662923	-3.689607	-0.272791
H	0.828228	-3.498657	-1.194337
H	-0.458541	3.381024	2.064110
H	-1.651907	3.689199	0.803934
H	1.282732	1.433228	1.360689
H	-0.733752	4.045180	-1.366699
H	0.986780	3.575226	-3.078993
H	2.815693	1.984303	-2.604574
H	1.126339	-0.896757	-0.069945
H	5.118987	0.066776	1.181562
H	1.112576	-2.807392	1.464108
H	5.109251	-1.887465	2.690212
H	3.097065	-3.324403	2.854108

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	1.434844
O1	C10	1.337693
O2	C10	1.210118
O3	C21	1.373324
O3	C18	1.369720
C4	C8	1.509585
C4	C5	1.499577
C4	C7	1.510985
C4	C6	1.508632
C5	H27	1.084203
C5	C9	1.474708
C5	C6	1.537993
C6	H28	1.083957
C6	C10	1.472305
C7	H30	1.090570
C7	H29	1.091833
C7	H31	1.091530
C8	H33	1.091409
C8	H32	1.085949
C8	H34	1.091820
C9	C11	1.338707
C9	H35	1.084020
C11	C13	1.497324
C11	C12	1.499336
C12	H37	1.092910
C12	H38	1.093418
C12	H36	1.089725
C13	H41	1.092901
C13	H40	1.087801
C13	H39	1.093157
C14	H43	1.090890
C14	H42	1.089065
C14	C15	1.502884
C15	C16	1.391866
C15	C17	1.388651
C16	H44	1.083377
C16	C18	1.386910
C17	C19	1.388389
C17	H45	1.082491
C18	C20	1.389628
C19	C20	1.385620
C19	H46	1.081922
C20	H47	1.082517
C21	C23	1.387674
C21	C22	1.389953
C22	C24	1.387762
C22	H48	1.083556
C23	H49	1.082586
C23	C25	1.387796
C24	C26	1.388658
C24	H50	1.082467
C25	C26	1.387926
C25	H51	1.082039
C26	H52	1.081734

Solvation input


CPCM Dielectric	-0.02922593Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85249239	Eh
Nuclear Repulsion	2376.42689354	Eh
Electronic Energy	-3494.27938592	Eh
One Electron Energy	-6242.78846065	Eh
Two Electron Energy	2748.50907473	Eh
Potential Energy	-2230.64809429	Eh
Kinetic Energy	1112.79560190	Eh
Virial Ratio	2.00454431
Dispersion correction	-0.029063069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.11885	15.16840	0.04955
y	-18.17658	17.24738	-0.92920
z	-4.92765	5.86075	0.93310
μ [Debye]			3.34953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85249239	Eh
Final Single Point Energy	-1117.88155546
CPCM Dielectric	-0.02922593	Eh
Nuclear Repulsion	2376.42689354	Eh
Dispersion correction	-0.029063069	Eh

Report data

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