Phenothrin_RS_CONF333_octanol

Title:	Phenothrin_RS_CONF333_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410128
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_CONF333_octanol
O	-1.899288	1.803253	-1.404039
O	-1.496810	1.628204	0.783015
O	2.757701	-0.026708	-2.070155
C	-2.167120	-1.401277	-0.012091
C	-3.328510	-0.884557	0.783470
C	-2.781640	-0.055207	-0.368008
C	-2.440739	-2.516106	-0.991857
C	-0.793695	-1.480240	0.606551
C	-3.227559	-0.511421	2.208752
C	-2.007297	1.190029	-0.219217
C	-4.067307	-0.905683	3.173489
C	-3.850366	-0.475335	4.594012
C	-5.269769	-1.778259	2.976503
C	-1.062489	2.954232	-1.473999
C	0.394463	2.628020	-1.288976
C	0.920589	1.421512	-1.742358
C	1.234467	3.552406	-0.680982
C	2.269682	1.156406	-1.578553
C	2.588553	3.281047	-0.538484
C	3.117865	2.080411	-0.982550
C	3.344967	-0.915253	-1.215935
C	4.231697	-1.824580	-1.780993
C	3.062185	-0.959600	0.144739
C	4.836715	-2.780147	-0.979675
C	3.681995	-1.919311	0.934177
C	4.570725	-2.830831	0.382706
H	-4.273213	-1.341471	0.510683
H	-3.390806	-0.068074	-1.264827
H	-1.721731	-2.502001	-1.813894
H	-3.440263	-2.443092	-1.422614
H	-2.362513	-3.488254	-0.500136
H	-0.024760	-1.464597	-0.168666
H	-0.688946	-2.423630	1.146612
H	-0.572588	-0.680697	1.309458
H	-2.395844	0.115404	2.503726
H	-4.727742	0.048567	4.983681
H	-2.991020	0.186771	4.699767
H	-3.693274	-1.338064	5.247307
H	-5.372269	-2.178201	1.970082
H	-6.186232	-1.229540	3.209633
H	-5.240312	-2.628300	3.663105
H	-1.381162	3.712703	-0.755478
H	-1.235773	3.357350	-2.472765
H	0.292268	0.678966	-2.220017
H	0.830940	4.487792	-0.312909
H	3.237343	4.008701	-0.068530
H	4.172877	1.865269	-0.866230
H	4.442182	-1.781761	-2.842494
H	2.365937	-0.263676	0.595129
H	5.526330	-3.485298	-1.425856
H	3.460803	-1.949980	1.993407
H	5.050038	-3.573603	1.006615

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	C10	1.338474
O1	C14	1.424738
O2	C10	1.207089
O3	C18	1.370983
O3	C21	1.365315
C4	C8	1.508393
C4	C5	1.499581
C4	C7	1.509189
C4	C6	1.521912
C5	C9	1.476770
C5	H27	1.084273
C5	C6	1.520786
C6	C10	1.473892
C6	H28	1.084220
C7	H31	1.092237
C7	H30	1.090840
C7	H29	1.092207
C8	H34	1.087307
C8	H33	1.092073
C8	H32	1.092001
C9	H35	1.082437
C9	C11	1.338408
C11	C13	1.498702
C11	C12	1.500049
C12	H37	1.089974
C12	H36	1.093665
C12	H38	1.093514
C13	H41	1.093096
C13	H40	1.093319
C13	H39	1.087816
C14	H42	1.092293
C14	H43	1.090901
C14	C15	1.504446
C15	C16	1.392130
C15	C17	1.389155
C16	C18	1.384617
C16	H44	1.083660
C17	H45	1.083171
C17	C19	1.388341
C18	C20	1.388675
C19	H46	1.082250
C19	C20	1.385241
C20	H47	1.082990
C21	C23	1.390455
C21	C22	1.390128
C22	H48	1.083015
C22	C24	1.386097
C23	C25	1.388676
C23	H49	1.082554
C24	H50	1.082536
C24	C26	1.389029
C25	C26	1.387382
C25	H51	1.082513
C26	H52	1.081995

Solvation input


CPCM Dielectric	-0.02546684Eh
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	-1117.86641559	Eh
Nuclear Repulsion	2275.55387571	Eh
Electronic Energy	-3393.42029130	Eh
One Electron Energy	-6041.01873008	Eh
Two Electron Energy	2647.59843879	Eh
Potential Energy	-2230.66504042	Eh
Kinetic Energy	1112.79862483	Eh
Virial Ratio	2.00455410
Dispersion correction	-0.025748121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.66066	19.25517	-0.40549
y	-13.73655	13.41288	-0.32367
z	15.82661	-16.04605	-0.21944
μ [Debye]			1.43185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86641559	Eh
Final Single Point Energy	-1117.89216371
CPCM Dielectric	-0.02546684	Eh
Nuclear Repulsion	2275.55387571	Eh
Dispersion correction	-0.025748121	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License