Phenothrin_RS_CONF350_water

Title:	Phenothrin_RS_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405798
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_CONF350_water
O	-1.774826	1.247641	0.152767
O	-3.152967	2.032167	1.715368
O	3.011837	0.010102	-1.496593
C	-3.962875	-0.687610	-0.676655
C	-3.176939	-1.395039	0.370791
C	-3.724854	0.010103	0.651777
C	-5.392056	-1.133433	-0.885324
C	-3.313744	-0.224952	-1.957916
C	-1.728771	-1.683830	0.250254
C	-2.871717	1.183797	0.892190
C	-0.961746	-2.022210	1.290145
C	0.479150	-2.384426	1.114680
C	-1.499706	-2.068906	2.692120
C	-0.904556	2.371887	0.341623
C	0.215716	2.243261	-0.645615
C	1.090810	1.161287	-0.569367
C	0.385987	3.204409	-1.633795
C	2.138616	1.064783	-1.473660
C	1.433253	3.091400	-2.538684
C	2.316187	2.028640	-2.460109
C	3.422127	-0.609299	-0.343582
C	3.674497	0.083392	0.833967
C	3.645700	-1.977236	-0.422677
C	4.135444	-0.614385	1.942095
C	4.116312	-2.658961	0.689566
C	4.355953	-1.983699	1.878775
H	-3.728964	-2.144784	0.932200
H	-4.587092	0.029735	1.307835
H	-6.001201	-0.318035	-1.279910
H	-5.852121	-1.474294	0.042766
H	-5.435687	-1.956774	-1.600907
H	-3.404108	-1.013188	-2.707750
H	-2.258593	0.014481	-1.870041
H	-3.824312	0.656646	-2.349328
H	-1.285892	-1.659480	-0.740545
H	0.777338	-2.374748	0.067046
H	0.684525	-3.380887	1.515083
H	1.129016	-1.694505	1.660595
H	-0.695315	-2.063964	3.427676
H	-2.083633	-2.976767	2.865052
H	-2.154584	-1.223476	2.909453
H	-0.524636	2.372964	1.365645
H	-1.449745	3.303114	0.179586
H	0.949565	0.407075	0.196367
H	-0.298671	4.040550	-1.697983
H	1.566839	3.839663	-3.308414
H	3.137029	1.938528	-3.159905
H	3.518994	1.152754	0.897121
H	3.449674	-2.502319	-1.348988
H	4.330065	-0.075609	2.860277
H	4.288615	-3.725247	0.624045
H	4.717466	-2.518328	2.746849

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	1.434213
O1	C10	1.324384
O2	C10	1.215095
O3	C18	1.369450
O3	C21	1.371652
C4	C8	1.508991
C4	C6	1.519273
C4	C5	1.488386
C4	C7	1.511575
C5	H27	1.087212
C5	C9	1.481594
C5	C6	1.534141
C6	H28	1.083629
C6	C10	1.470782
C7	H30	1.090503
C7	H31	1.091720
C7	H29	1.091618
C8	H33	1.085538
C8	H34	1.091374
C8	H32	1.091665
C9	H35	1.085549
C9	C11	1.335740
C11	C13	1.502370
C11	C12	1.496051
C12	H38	1.093773
C12	H37	1.093360
C12	H36	1.089287
C13	H39	1.090005
C13	H41	1.091261
C13	H40	1.093201
C14	H42	1.092228
C14	H43	1.091179
C14	C15	1.498730
C15	C16	1.393654
C15	C17	1.388992
C16	C18	1.387428
C16	H44	1.084036
C17	H45	1.082593
C17	C19	1.388654
C18	C20	1.390551
C19	C20	1.383909
C19	H46	1.081770
C20	H47	1.082412
C21	C23	1.388342
C21	C22	1.389292
C22	H48	1.082453
C22	C24	1.388277
C23	C25	1.386834
C23	H49	1.082677
C24	H50	1.082227
C24	C26	1.388400
C25	H51	1.082103
C25	C26	1.388389
C26	H52	1.081699

Solvation input


CPCM Dielectric	-0.03058925Eh
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	-1117.85061423	Eh
Nuclear Repulsion	2336.91337274	Eh
Electronic Energy	-3454.76398697	Eh
One Electron Energy	-6163.10371513	Eh
Two Electron Energy	2708.33972816	Eh
Potential Energy	-2230.65372576	Eh
Kinetic Energy	1112.80311153	Eh
Virial Ratio	2.00453585
Dispersion correction	-0.028941703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18352	14.63622	0.45270
y	-12.69177	11.90360	-0.78817
z	3.21023	-3.55502	-0.34478
μ [Debye]			2.47094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85061423	Eh
Final Single Point Energy	-1117.87955593
CPCM Dielectric	-0.03058925	Eh
Nuclear Repulsion	2336.91337274	Eh
Dispersion correction	-0.028941703	Eh

Report data

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