Phenothrin_RR_CONF18_water

Title:	Phenothrin_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417247
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_CONF18_water
O	0.701252	-2.300258	-1.285539
O	0.175528	-2.324294	0.887450
O	3.004285	2.083795	-0.142272
C	-2.753256	-2.369610	-0.303150
C	-2.426449	-0.993372	0.191835
C	-1.464485	-1.693890	-0.744962
C	-3.801281	-2.537977	-1.375616
C	-2.728040	-3.512261	0.680254
C	-3.140234	0.209486	-0.289485
C	-0.144633	-2.133752	-0.263902
C	-3.848800	1.055377	0.464433
C	-4.513691	2.253659	-0.142162
C	-4.041171	0.914487	1.942891
C	2.044765	-2.668927	-0.982723
C	2.814838	-1.572106	-0.301045
C	2.527943	-0.236601	-0.551443
C	3.855960	-1.901734	0.560742
C	3.260196	0.754100	0.088236
C	4.602648	-0.901460	1.164289
C	4.302925	0.435192	0.943533
C	1.705689	2.528023	-0.102321
C	1.360517	3.548709	-0.976833
C	0.777005	2.025363	0.802514
C	0.074298	4.069460	-0.944177
C	-0.506758	2.550591	0.817251
C	-0.867177	3.569719	-0.054912
H	-2.099641	-0.965025	1.226331
H	-1.469523	-1.348157	-1.773131
H	-4.799932	-2.542580	-0.934983
H	-3.665626	-3.487748	-1.895364
H	-3.770157	-1.745966	-2.122194
H	-3.727159	-3.652578	1.095731
H	-2.051257	-3.347865	1.515328
H	-2.444212	-4.445639	0.190908
H	-3.077098	0.410235	-1.355180
H	-5.596150	2.218818	0.005484
H	-4.321248	2.335122	-1.211511
H	-4.168621	3.174915	0.334300
H	-5.105868	0.862117	2.184132
H	-3.652088	1.790177	2.468310
H	-3.565669	0.032004	2.365035
H	2.489625	-2.896776	-1.951322
H	2.071264	-3.583724	-0.387597
H	1.731365	0.039915	-1.231884
H	4.078584	-2.941908	0.764284
H	5.411200	-1.162378	1.834067
H	4.866625	1.219215	1.432302
H	2.093979	3.933770	-1.674063
H	1.043042	1.234648	1.492491
H	-0.191164	4.866178	-1.626528
H	-1.227308	2.159354	1.523610
H	-1.870787	3.973628	-0.037142

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	1.336783
O1	C14	1.425707
O2	C10	1.210133
O3	C18	1.373577
O3	C21	1.373057
C4	C5	1.498614
C4	C8	1.507770
C4	C6	1.520765
C4	C7	1.508936
C5	H27	1.085260
C5	C6	1.514493
C5	C9	1.479198
C6	H28	1.084753
C6	C10	1.472042
C7	H30	1.091149
C7	H31	1.088866
C7	H29	1.091550
C8	H32	1.091123
C8	H34	1.091427
C8	H33	1.087387
C9	H35	1.086274
C9	C11	1.336409
C11	C13	1.497563
C11	C12	1.498638
C12	H38	1.093070
C12	H37	1.089577
C12	H36	1.093037
C13	H41	1.087697
C13	H39	1.092941
C13	H40	1.092833
C14	H42	1.089954
C14	H43	1.091664
C14	C15	1.503567
C15	C16	1.388734
C15	C17	1.391139
C16	H44	1.083512
C16	C18	1.388118
C17	H45	1.083029
C17	C19	1.386492
C18	C20	1.385828
C19	H46	1.081867
C19	C20	1.387518
C20	H47	1.082287
C21	C22	1.387701
C21	C23	1.390628
C22	C24	1.388023
C22	H48	1.082760
C23	H49	1.082624
C23	C25	1.387130
C24	C26	1.388131
C24	H50	1.082050
C25	C26	1.388954
C25	H51	1.082221
C26	H52	1.081985

Solvation input


CPCM Dielectric	-0.03155328Eh
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	-1117.85708976	Eh
Nuclear Repulsion	2333.45170783	Eh
Electronic Energy	-3451.30879760	Eh
One Electron Energy	-6156.92569954	Eh
Two Electron Energy	2705.61690194	Eh
Potential Energy	-2230.66593436	Eh
Kinetic Energy	1112.80884459	Eh
Virial Ratio	2.00453649
Dispersion correction	-0.027805986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.49164	29.54175	-0.94988
y	-3.40332	3.09408	-0.30923
z	2.00948	-2.71386	-0.70438
μ [Debye]			3.10688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85708976	Eh
Final Single Point Energy	-1117.88489575
CPCM Dielectric	-0.03155328	Eh
Nuclear Repulsion	2333.45170783	Eh
Dispersion correction	-0.027805986	Eh

Report data

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