Phenothrin_RR_CONF127_water

Title:	Phenothrin_RR_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461918
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF127_water
O	0.234268	-2.237325	-1.172650
O	-0.479680	-0.115174	-1.163853
O	3.804571	1.839591	0.299091
C	-2.248249	-1.146488	1.213225
C	-3.080099	-1.094400	-0.030641
C	-1.744422	-1.818092	-0.054300
C	-2.631709	-2.079837	2.336250
C	-1.624803	0.136209	1.707916
C	-4.313648	-1.884181	-0.205697
C	-0.625582	-1.273280	-0.840310
C	-5.450960	-1.472222	-0.775857
C	-6.622534	-2.399774	-0.898349
C	-5.680460	-0.105525	-1.345272
C	1.438547	-1.877260	-1.869669
C	2.458848	-1.350314	-0.903130
C	2.681473	0.015404	-0.792921
C	3.152599	-2.229444	-0.074423
C	3.563229	0.494459	0.166388
C	4.054450	-1.740945	0.857664
C	4.255564	-0.373771	0.994514
C	2.742466	2.707634	0.351205
C	2.947116	3.977137	-0.172097
C	1.527738	2.370436	0.938090
C	1.929434	4.917413	-0.102067
C	0.517252	3.320120	0.993509
C	0.709006	4.593940	0.475486
H	-3.062974	-0.129892	-0.526411
H	-1.793352	-2.901104	-0.037497
H	-1.769551	-2.274453	2.976475
H	-3.000923	-3.041593	1.983748
H	-3.408975	-1.630163	2.956999
H	-1.479368	0.874347	0.922924
H	-0.660269	-0.051826	2.184283
H	-2.277567	0.586866	2.457878
H	-4.277758	-2.907044	0.157863
H	-6.927300	-2.509554	-1.942440
H	-7.491444	-2.006775	-0.364183
H	-6.405438	-3.392646	-0.504984
H	-6.603120	0.323719	-0.947446
H	-5.810228	-0.159663	-2.429576
H	-4.875836	0.598528	-1.142780
H	1.228888	-1.162487	-2.665767
H	1.777886	-2.804938	-2.326979
H	2.162144	0.703593	-1.448132
H	2.991110	-3.296731	-0.162590
H	4.597001	-2.425273	1.496368
H	4.943934	0.013368	1.734776
H	3.897216	4.226190	-0.627597
H	1.361387	1.385415	1.355628
H	2.092904	5.906016	-0.510600
H	-0.427090	3.056147	1.452217
H	-0.084459	5.327595	0.522983

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	1.437279
O1	C10	1.333857
O2	C10	1.211271
O3	C18	1.373039
O3	C21	1.372691
C4	C5	1.497294
C4	C8	1.509542
C4	C6	1.520366
C4	C7	1.509757
C5	H27	1.084600
C5	C6	1.519317
C5	C9	1.475141
C6	C10	1.471881
C6	H28	1.084247
C7	H29	1.091366
C7	H31	1.091640
C7	H30	1.088830
C8	H32	1.087295
C8	H33	1.092066
C8	H34	1.091621
C9	C11	1.337263
C9	H35	1.086146
C11	C12	1.499314
C11	C13	1.498254
C12	H38	1.089799
C12	H37	1.093063
C12	H36	1.093188
C13	H41	1.088170
C13	H39	1.092620
C13	H40	1.093383
C14	H43	1.088517
C14	H42	1.090243
C14	C15	1.500961
C15	C16	1.388126
C15	C17	1.393167
C16	C18	1.388258
C16	H44	1.082870
C17	H45	1.083030
C17	C19	1.385912
C18	C20	1.385259
C19	C20	1.388647
C19	H46	1.081947
C20	H47	1.082459
C21	C23	1.390576
C21	C22	1.388296
C22	H48	1.082681
C22	C24	1.387336
C23	H49	1.082717
C23	C25	1.387823
C24	H50	1.082108
C24	C26	1.388397
C25	H51	1.082532
C25	C26	1.388429
C26	H52	1.081708

Solvation input


CPCM Dielectric	-0.03022298Eh
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	-1117.85654629	Eh
Nuclear Repulsion	2265.12271499	Eh
Electronic Energy	-3382.97926128	Eh
One Electron Energy	-6020.37942163	Eh
Two Electron Energy	2637.40016035	Eh
Potential Energy	-2230.66088482	Eh
Kinetic Energy	1112.80433853	Eh
Virial Ratio	2.00454007
Dispersion correction	-0.025399415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.84470	32.09861	-0.74609
y	-7.52457	6.42339	-1.10118
z	4.55535	-4.21187	0.34348
μ [Debye]			3.49183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85654629	Eh
Final Single Point Energy	-1117.8819457
CPCM Dielectric	-0.03022298	Eh
Nuclear Repulsion	2265.12271499	Eh
Dispersion correction	-0.025399415	Eh

Report data

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