Phenothrin_RR_CONF147_octanol

Title:	Phenothrin_RR_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417468
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_CONF147_octanol
O	0.299439	-2.659389	0.409559
O	-0.410584	-0.779718	1.385691
O	3.085949	2.369714	-0.415454
C	-3.264879	-2.008979	1.146332
C	-2.998001	-1.255410	-0.109106
C	-1.981840	-2.283169	0.381417
C	-4.264839	-3.140502	1.120661
C	-3.249807	-1.270975	2.463245
C	-3.741800	-1.494111	-1.372401
C	-0.653272	-1.808211	0.798315
C	-3.240936	-1.310571	-2.597530
C	-4.064166	-1.558557	-3.824161
C	-1.834742	-0.863001	-2.852761
C	1.661827	-2.239496	0.554491
C	1.982118	-1.128355	-0.405885
C	2.415435	0.102495	0.067065
C	1.803725	-1.319893	-1.773903
C	2.636164	1.145844	-0.823266
C	2.043628	-0.276947	-2.654285
C	2.448130	0.964770	-2.184976
C	2.589263	2.975203	0.703530
C	3.442873	3.861885	1.348145
C	1.291423	2.784626	1.165228
C	2.997272	4.557198	2.461784
C	0.865320	3.478484	2.289973
C	1.709425	4.365083	2.943814
H	-2.672027	-0.229761	0.048586
H	-1.969542	-3.218445	-0.166434
H	-5.281395	-2.761508	1.246736
H	-4.070885	-3.837805	1.938096
H	-4.235072	-3.709838	0.191451
H	-2.897180	-1.912575	3.273235
H	-4.266352	-0.959669	2.713190
H	-2.631449	-0.376790	2.449075
H	-4.773341	-1.823281	-1.280742
H	-4.139246	-0.656883	-4.437703
H	-5.075367	-1.886606	-3.583231
H	-3.603745	-2.322919	-4.456199
H	-1.820149	0.037958	-3.471823
H	-1.284088	-1.625575	-3.410659
H	-1.277807	-0.647660	-1.942748
H	2.245910	-3.132140	0.331791
H	1.874275	-1.949201	1.585052
H	2.560526	0.245388	1.131241
H	1.473719	-2.279178	-2.153364
H	1.903862	-0.423809	-3.717493
H	2.620618	1.785514	-2.869738
H	4.448875	4.007545	0.974542
H	0.611140	2.104908	0.668078
H	3.667164	5.247965	2.957569
H	-0.143143	3.322640	2.651282
H	1.366854	4.902071	3.818497

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	1.432975
O1	C10	1.335400
O2	C10	1.209010
O3	C18	1.366190
O3	C21	1.365811
C4	C6	1.518705
C4	C7	1.510273
C4	C5	1.488360
C4	C8	1.509681
C5	H27	1.087696
C5	C9	1.485304
C5	C6	1.526265
C6	C10	1.471218
C6	H28	1.083989
C7	H29	1.092208
C7	H30	1.091810
C7	H31	1.090165
C8	H33	1.092130
C8	H34	1.087260
C8	H32	1.091824
C9	C11	1.336223
C9	H35	1.086661
C11	C12	1.497941
C11	C13	1.497613
C12	H36	1.093200
C12	H38	1.093485
C12	H37	1.090042
C13	H39	1.093242
C13	H41	1.088426
C13	H40	1.093613
C14	H43	1.091541
C14	H42	1.089753
C14	C15	1.503178
C15	C16	1.387961
C15	C17	1.392833
C16	C18	1.389240
C16	H44	1.083485
C17	H45	1.083108
C17	C19	1.385771
C18	C20	1.386506
C19	C20	1.387708
C19	H46	1.082365
C20	H47	1.082715
C21	C22	1.389382
C21	C23	1.390638
C22	C24	1.386439
C22	H48	1.082976
C23	H49	1.082571
C23	C25	1.388544
C24	C26	1.388456
C24	H50	1.082459
C25	H51	1.082511
C25	C26	1.387833
C26	H52	1.082027

Solvation input


CPCM Dielectric	-0.02335939Eh
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	-1117.86751029	Eh
Nuclear Repulsion	2285.32726924	Eh
Electronic Energy	-3403.19477953	Eh
One Electron Energy	-6060.55011046	Eh
Two Electron Energy	2657.35533093	Eh
Potential Energy	-2230.67320648	Eh
Kinetic Energy	1112.80569619	Eh
Virial Ratio	2.00454870
Dispersion correction	-0.026309192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.84799	25.30281	-0.54519
y	-11.23134	10.25378	-0.97756
z	-5.33572	4.80032	-0.53541
μ [Debye]			3.15379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86751029	Eh
Final Single Point Energy	-1117.89381949
CPCM Dielectric	-0.02335939	Eh
Nuclear Repulsion	2285.32726924	Eh
Dispersion correction	-0.026309192	Eh

Report data

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