Phenothrin_RR_CONF12_octanol

Title:	Phenothrin_RR_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417485
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_CONF12_octanol
O	0.744603	-2.586540	-1.068749
O	0.206889	-2.225074	1.070030
O	2.722726	2.001115	-0.462817
C	-2.733629	-2.147164	-0.044544
C	-2.213619	-0.747004	0.046230
C	-1.391318	-1.799362	-0.667658
C	-3.840277	-2.445418	-1.026164
C	-2.816709	-2.973951	1.213799
C	-2.782217	0.376727	-0.739308
C	-0.098802	-2.217620	-0.098090
C	-3.677110	1.254549	-0.278851
C	-4.167573	2.383552	-1.132168
C	-4.248245	1.203182	1.103850
C	2.088960	-2.879081	-0.712581
C	2.883312	-1.651293	-0.352278
C	2.412107	-0.370420	-0.601292
C	4.140504	-1.815326	0.225354
C	3.175165	0.729754	-0.229691
C	4.908391	-0.710237	0.552567
C	4.425987	0.575193	0.342001
C	1.484111	2.368949	-0.016146
C	0.833141	3.364770	-0.732917
C	0.902515	1.827879	1.125554
C	-0.399450	3.828982	-0.297145
C	-0.335711	2.296930	1.543300
C	-0.991715	3.297990	0.840358
H	-1.832199	-0.481677	1.028975
H	-1.401039	-1.743401	-1.750950
H	-3.850294	-3.506109	-1.285238
H	-3.744418	-1.879372	-1.952860
H	-4.812526	-2.202231	-0.591212
H	-2.106344	-2.665982	1.977821
H	-2.650452	-4.033002	1.004533
H	-3.816552	-2.879850	1.643141
H	-2.428637	0.491781	-1.760067
H	-3.703915	2.386945	-2.118661
H	-3.961823	3.349178	-0.661161
H	-5.251423	2.333903	-1.268550
H	-5.338389	1.126118	1.067449
H	-4.026483	2.123415	1.652107
H	-3.879242	0.365111	1.693312
H	2.514278	-3.355736	-1.597053
H	2.129950	-3.609045	0.099582
H	1.453588	-0.203989	-1.077659
H	4.519390	-2.811383	0.421406
H	5.885564	-0.846187	0.997583
H	5.012603	1.441451	0.619954
H	1.293282	3.777677	-1.622042
H	1.401335	1.055665	1.697234
H	-0.901319	4.606008	-0.859410
H	-0.784367	1.876143	2.434321
H	-1.955362	3.659127	1.175150

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	1.337764
O1	C14	1.421173
O2	C10	1.207480
O3	C21	1.367108
O3	C18	1.369455
C4	C5	1.496362
C4	C8	1.507948
C4	C6	1.520209
C4	C7	1.509040
C5	H27	1.087045
C5	C6	1.514355
C5	C9	1.484299
C6	H28	1.084780
C6	C10	1.473073
C7	H30	1.090120
C7	H31	1.092516
C7	H29	1.091918
C8	H34	1.092188
C8	H33	1.092256
C8	H32	1.087747
C9	C11	1.335450
C9	H35	1.086372
C11	C13	1.496895
C11	C12	1.497782
C12	H36	1.090027
C12	H37	1.093899
C12	H38	1.093525
C13	H41	1.089032
C13	H40	1.093889
C13	H39	1.093471
C14	H43	1.092765
C14	C15	1.506080
C14	H42	1.091048
C15	C16	1.387328
C15	C17	1.393233
C16	H44	1.083228
C16	C18	1.389506
C17	H45	1.083568
C17	C19	1.384897
C18	C20	1.383935
C19	H46	1.082307
C19	C20	1.389022
C20	H47	1.082487
C21	C22	1.388950
C21	C23	1.390859
C22	H48	1.082943
C22	C24	1.387325
C23	H49	1.082568
C23	C25	1.388425
C24	H50	1.082490
C24	C26	1.388036
C25	H51	1.082715
C25	C26	1.388017
C26	H52	1.082184

Solvation input


CPCM Dielectric	-0.02611768Eh
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	-1117.86877426	Eh
Nuclear Repulsion	2359.45578413	Eh
Electronic Energy	-3477.32455839	Eh
One Electron Energy	-6208.90235856	Eh
Two Electron Energy	2731.57780017	Eh
Potential Energy	-2230.66809107	Eh
Kinetic Energy	1112.79931681	Eh
Virial Ratio	2.00455559
Dispersion correction	-0.029396030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.97547	29.19728	-0.77819
y	-1.45890	1.09695	-0.36195
z	1.29417	-1.80684	-0.51268
μ [Debye]			2.54108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86877426	Eh
Final Single Point Energy	-1117.89817029
CPCM Dielectric	-0.02611768	Eh
Nuclear Repulsion	2359.45578413	Eh
Dispersion correction	-0.029396030	Eh

Report data

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