Phenothrin_RS_CONF312_water

Title:	Phenothrin_RS_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405816
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_CONF312_water
O	-1.387687	1.209711	-0.977255
O	-1.297011	0.851664	1.225493
O	3.663320	0.722005	-1.324804
C	-1.652902	-2.157033	0.531890
C	-3.046605	-1.637270	0.539154
C	-1.971286	-0.907210	-0.269872
C	-1.364853	-3.377730	-0.310041
C	-0.806463	-2.097833	1.779542
C	-3.669536	-1.039233	1.746824
C	-1.521430	0.437878	0.111327
C	-4.571269	-0.054399	1.728068
C	-5.181206	0.474600	2.989147
C	-5.021521	0.621119	0.469028
C	-0.888216	2.529420	-0.793236
C	0.593585	2.564234	-0.534614
C	1.431378	1.566187	-1.017378
C	1.139827	3.655635	0.134138
C	2.802628	1.666565	-0.821515
C	2.512336	3.751263	0.305406
C	3.355465	2.754806	-0.164756
C	3.347888	-0.607156	-1.166350
C	2.969171	-1.116990	0.069615
C	3.472960	-1.436606	-2.270557
C	2.720986	-2.476503	0.191890
C	3.223040	-2.795536	-2.132773
C	2.842791	-3.319896	-0.905340
H	-3.739843	-2.164693	-0.111651
H	-2.034845	-1.053635	-1.341451
H	-1.567362	-4.289217	0.255487
H	-0.316102	-3.401922	-0.614034
H	-1.975212	-3.404325	-1.213504
H	-0.900774	-3.041821	2.319684
H	-1.079633	-1.302725	2.466863
H	0.246683	-1.971669	1.524251
H	-3.384746	-1.461961	2.706085
H	-4.778106	-0.010726	3.877601
H	-6.265047	0.335144	2.988727
H	-5.009585	1.549964	3.083039
H	-4.723236	0.092245	-0.434142
H	-4.613265	1.634170	0.411660
H	-6.108358	0.727018	0.452766
H	-1.430589	3.049685	-0.001305
H	-1.111116	3.042887	-1.729196
H	1.026885	0.716205	-1.553749
H	0.490923	4.432705	0.519052
H	2.932354	4.602611	0.824598
H	4.426512	2.820220	-0.023243
H	2.879409	-0.467779	0.931826
H	3.766439	-1.023503	-3.227146
H	2.435810	-2.878209	1.155293
H	3.319647	-3.443338	-2.994015
H	2.647021	-4.378663	-0.801323

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	1.423013
O1	C10	1.341128
O2	C10	1.209524
O3	C21	1.375236
O3	C18	1.373421
C4	C5	1.487486
C4	C6	1.518634
C4	C7	1.510603
C4	C8	1.508840
C5	C9	1.484641
C5	C6	1.530954
C5	H27	1.087337
C6	H28	1.083403
C6	C10	1.468654
C7	H29	1.091623
C7	H31	1.090638
C7	H30	1.092188
C8	H34	1.090966
C8	H33	1.085923
C8	H32	1.091678
C9	C11	1.335430
C9	H35	1.086272
C11	C13	1.498076
C11	C12	1.497392
C12	H36	1.089670
C12	H37	1.092776
C12	H38	1.093013
C13	H41	1.092105
C13	H40	1.093726
C13	H39	1.088300
C14	C15	1.504603
C14	H42	1.091787
C14	H43	1.090575
C15	C16	1.389624
C15	C17	1.391677
C16	C18	1.388800
C16	H44	1.083410
C17	C19	1.386455
C17	H45	1.083085
C18	C20	1.386084
C19	H46	1.082021
C19	C20	1.387388
C20	H47	1.082334
C21	C23	1.386688
C21	C22	1.389592
C22	C24	1.387380
C22	H48	1.083024
C23	H49	1.082519
C23	C25	1.388573
C24	H50	1.082053
C24	C26	1.389267
C25	H51	1.081997
C25	C26	1.387852
C26	H52	1.081727

Solvation input


CPCM Dielectric	-0.03227453Eh
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	-1117.85281076	Eh
Nuclear Repulsion	2331.11862460	Eh
Electronic Energy	-3448.97143536	Eh
One Electron Energy	-6152.52325598	Eh
Two Electron Energy	2703.55182062	Eh
Potential Energy	-2230.65403773	Eh
Kinetic Energy	1112.80122698	Eh
Virial Ratio	2.00453952
Dispersion correction	-0.027704638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.25864	22.34706	-0.91158
y	-10.34963	9.91371	-0.43593
z	9.23035	-9.89410	-0.66375
μ [Debye]			3.07292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85281076	Eh
Final Single Point Energy	-1117.8805154
CPCM Dielectric	-0.03227453	Eh
Nuclear Repulsion	2331.1186246	Eh
Dispersion correction	-0.027704638	Eh

Report data

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