Phenothrin_RS_CONF32_water

Title:	Phenothrin_RS_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416771
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_CONF32_water
O	-1.957584	1.235762	-1.790889
O	-1.351762	-0.845469	-1.242341
O	2.944338	0.610595	0.921106
C	-4.222398	-1.198845	-0.121191
C	-3.455359	-0.526942	0.961535
C	-3.435442	0.049582	-0.466004
C	-5.721606	-1.005017	-0.118629
C	-3.819348	-2.560128	-0.631910
C	-2.241616	-1.114397	1.574589
C	-2.158171	0.055713	-1.191910
C	-1.303012	-0.387427	2.186674
C	-0.099457	-1.019716	2.810477
C	-1.387492	1.111510	2.260322
C	-0.658089	1.500801	-2.342871
C	0.290044	1.930654	-1.258699
C	1.203539	1.031303	-0.716767
C	0.218691	3.228701	-0.761921
C	2.049085	1.442761	0.306304
C	1.058721	3.623532	0.268547
C	1.978262	2.736797	0.805441
C	3.458818	-0.485079	0.274491
C	3.965168	-0.407462	-1.016938
C	3.522601	-1.670454	0.992661
C	4.528536	-1.537564	-1.590856
C	4.102969	-2.789014	0.411234
C	4.601519	-2.730261	-0.882631
H	-4.040343	0.098104	1.632205
H	-4.025050	0.947655	-0.606119
H	-6.200119	-1.749391	0.520718
H	-6.132216	-1.117275	-1.123750
H	-6.005088	-0.018817	0.250558
H	-2.753816	-2.761313	-0.579378
H	-4.130052	-2.683836	-1.670770
H	-4.327167	-3.329023	-0.046709
H	-2.125398	-2.192933	1.531887
H	-0.045277	-0.793301	3.878460
H	0.817644	-0.623924	2.366753
H	-0.093593	-2.102971	2.691710
H	-1.360378	1.566902	1.266963
H	-0.563556	1.534024	2.834594
H	-2.317302	1.443049	2.728065
H	-0.819678	2.310579	-3.052160
H	-0.280548	0.639502	-2.893860
H	1.250327	0.020195	-1.099170
H	-0.487463	3.931641	-1.186279
H	1.008591	4.633846	0.652454
H	2.641183	3.043725	1.604440
H	3.923643	0.521010	-1.572118
H	3.128236	-1.712973	2.000306
H	4.917904	-1.480465	-2.598772
H	4.159587	-3.710791	0.975166
H	5.046788	-3.605965	-1.335417

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	1.338479
O1	C14	1.436530
O2	C10	1.210359
O3	C21	1.372335
O3	C18	1.368196
C4	C7	1.511688
C4	C8	1.508766
C4	C5	1.487312
C4	C6	1.515508
C5	C9	1.481253
C5	C6	1.539690
C5	H27	1.087514
C6	H28	1.083423
C6	C10	1.469149
C7	H31	1.090528
C7	H29	1.091711
C7	H30	1.091545
C8	H32	1.085630
C8	H33	1.091362
C8	H34	1.091577
C9	C11	1.335706
C9	H35	1.085620
C11	C13	1.503121
C11	C12	1.495816
C12	H36	1.093063
C12	H38	1.089762
C12	H37	1.092985
C13	H39	1.093105
C13	H40	1.089576
C13	H41	1.092359
C14	H43	1.089937
C14	H42	1.088551
C14	C15	1.503050
C15	C17	1.391692
C15	C16	1.391760
C16	H44	1.082017
C16	C18	1.389575
C17	C19	1.386869
C17	H45	1.082986
C18	C20	1.388770
C19	H46	1.081957
C19	C20	1.385680
C20	H47	1.082621
C21	C22	1.389318
C21	C23	1.387426
C22	H48	1.082594
C22	C24	1.387046
C23	H49	1.082904
C23	C25	1.387826
C24	C26	1.389041
C24	H50	1.082018
C25	C26	1.387837
C25	H51	1.082080
C26	H52	1.081729

Solvation input


CPCM Dielectric	-0.02991261Eh
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	-1117.85164126	Eh
Nuclear Repulsion	2355.10595865	Eh
Electronic Energy	-3472.95759990	Eh
One Electron Energy	-6200.88730639	Eh
Two Electron Energy	2727.92970648	Eh
Potential Energy	-2230.65374478	Eh
Kinetic Energy	1112.80210352	Eh
Virial Ratio	2.00453768
Dispersion correction	-0.029238593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.99958	17.48467	-0.51492
y	-6.74048	7.50839	0.76790
z	7.08032	-7.25564	-0.17532
μ [Debye]			2.39192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85164126	Eh
Final Single Point Energy	-1117.88087985
CPCM Dielectric	-0.02991261	Eh
Nuclear Repulsion	2355.10595865	Eh
Dispersion correction	-0.029238593	Eh

Report data

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