Phenothrin_RR_CONF199_octanol

Title:	Phenothrin_RR_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410627
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_CONF199_octanol
O	-0.039174	-1.328209	1.514608
O	-0.295478	-2.378830	-0.439750
O	3.655531	1.869746	-0.030592
C	-2.333972	-0.053539	-0.984985
C	-3.086723	-1.263585	-0.554830
C	-1.921877	-0.777966	0.290225
C	-2.940961	1.312138	-0.767645
C	-1.476126	-0.131738	-2.224709
C	-4.471531	-1.202543	-0.019335
C	-0.692451	-1.581862	0.377204
C	-4.978465	-2.051484	0.878593
C	-6.397157	-1.942353	1.347162
C	-4.190251	-3.167276	1.491780
C	1.198729	-2.001187	1.730649
C	2.322171	-1.405000	0.929632
C	2.419755	-0.025863	0.781146
C	3.305760	-2.226910	0.391322
C	3.496691	0.517020	0.094367
C	4.387424	-1.670084	-0.275441
C	4.487576	-0.296700	-0.435647
C	2.580748	2.646556	-0.369032
C	1.693406	2.272834	-1.371007
C	2.435495	3.860038	0.288197
C	0.656466	3.129474	-1.711474
C	1.396697	4.709130	-0.066959
C	0.500535	4.347267	-1.062819
H	-2.854918	-2.158142	-1.128771
H	-2.184222	-0.262143	1.206923
H	-2.158629	2.071727	-0.706330
H	-3.527186	1.372088	0.149692
H	-3.595675	1.581714	-1.599406
H	-2.041626	0.239468	-3.082333
H	-1.156560	-1.143808	-2.462792
H	-0.583207	0.488399	-2.128413
H	-5.117025	-0.423890	-0.416683
H	-6.442955	-1.805828	2.430991
H	-6.954298	-2.857488	1.129425
H	-6.923660	-1.109452	0.880734
H	-3.174730	-3.242831	1.106687
H	-4.683579	-4.127607	1.319785
H	-4.128044	-3.045187	2.576707
H	1.104665	-3.070735	1.533167
H	1.393839	-1.881030	2.797018
H	1.667939	0.626794	1.209375
H	3.228812	-3.302236	0.495439
H	5.153493	-2.311890	-0.690848
H	5.324582	0.140942	-0.964827
H	1.810843	1.330744	-1.892598
H	3.133593	4.138844	1.067635
H	-0.030465	2.842160	-2.497330
H	1.286169	5.655318	0.447060
H	-0.310286	5.009857	-1.335529

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	1.425474
O1	C10	1.335964
O2	C10	1.208371
O3	C18	1.367740
O3	C21	1.368625
C4	C7	1.510214
C4	C8	1.509613
C4	C6	1.523410
C4	C5	1.488583
C5	H27	1.087830
C5	C9	1.485993
C5	C6	1.518819
C6	H28	1.084082
C6	C10	1.471497
C7	H30	1.090303
C7	H29	1.092144
C7	H31	1.092313
C8	H34	1.091397
C8	H32	1.092293
C8	H33	1.087700
C9	C11	1.335649
C9	H35	1.086669
C11	C12	1.498050
C11	C13	1.497422
C12	H38	1.090176
C12	H36	1.093353
C12	H37	1.093292
C13	H39	1.088709
C13	H40	1.093248
C13	H41	1.093546
C14	C15	1.503060
C14	H43	1.090710
C14	H42	1.091687
C15	C16	1.390536
C15	C17	1.390238
C16	C18	1.387868
C16	H44	1.083775
C17	C19	1.387309
C17	H45	1.083092
C18	C20	1.387411
C19	C20	1.386319
C19	H46	1.082284
C20	H47	1.082655
C21	C22	1.389603
C21	C23	1.387655
C22	H48	1.083228
C22	C24	1.387442
C23	C25	1.387874
C23	H49	1.082865
C24	C26	1.388556
C24	H50	1.082586
C25	H51	1.082453
C25	C26	1.387728
C26	H52	1.082048

Solvation input


CPCM Dielectric	-0.02477169Eh
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	-1117.86865447	Eh
Nuclear Repulsion	2292.00227381	Eh
Electronic Energy	-3409.87092828	Eh
One Electron Energy	-6073.58300368	Eh
Two Electron Energy	2663.71207539	Eh
Potential Energy	-2230.67902723	Eh
Kinetic Energy	1112.81037276	Eh
Virial Ratio	2.00454550
Dispersion correction	-0.026614418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.87575	28.99882	-0.87693
y	-5.03840	5.34120	0.30280
z	-0.58986	1.26567	0.67581
μ [Debye]			2.91744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86865447	Eh
Final Single Point Energy	-1117.89526889
CPCM Dielectric	-0.02477169	Eh
Nuclear Repulsion	2292.00227381	Eh
Dispersion correction	-0.026614418	Eh

Report data

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