Phenothrin_RR_CONF201_water

Title:	Phenothrin_RR_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410417
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_CONF201_water
O	-0.001084	-1.400408	1.493140
O	-0.265083	-2.417489	-0.479226
O	3.608218	1.878357	-0.073181
C	-2.266321	-0.056991	-0.991844
C	-3.051698	-1.249382	-0.571833
C	-1.872927	-0.807362	0.275199
C	-2.833306	1.322070	-0.753522
C	-1.414343	-0.145490	-2.234975
C	-4.433966	-1.139597	-0.036590
C	-0.656015	-1.627691	0.351258
C	-4.943433	-1.889335	0.943975
C	-6.360350	-1.720869	1.399688
C	-4.166211	-2.945568	1.666351
C	1.246984	-2.062016	1.689649
C	2.361005	-1.430460	0.902617
C	2.411821	-0.050995	0.732660
C	3.389074	-2.224584	0.406619
C	3.489996	0.518424	0.069162
C	4.468628	-1.639941	-0.239302
C	4.524766	-0.266212	-0.418838
C	2.492382	2.611315	-0.403548
C	1.684002	2.250342	-1.473991
C	2.229127	3.757565	0.331077
C	0.603195	3.054268	-1.806509
C	1.146609	4.555256	-0.015815
C	0.327722	4.206033	-1.080340
H	-2.853739	-2.142699	-1.160352
H	-2.122514	-0.294725	1.196936
H	-3.479696	1.621002	-1.581153
H	-2.028829	2.056884	-0.682370
H	-3.417057	1.382037	0.164965
H	-1.180824	-1.167746	-2.523121
H	-0.475166	0.395915	-2.114569
H	-1.949501	0.310600	-3.070016
H	-5.078064	-0.403011	-0.509502
H	-6.878010	-0.932519	0.853669
H	-6.401593	-1.478995	2.464738
H	-6.924763	-2.648015	1.272795
H	-4.088022	-2.706423	2.730155
H	-3.158823	-3.082981	1.278083
H	-4.681517	-3.907336	1.606254
H	1.167945	-3.127387	1.466368
H	1.443243	-1.965761	2.757808
H	1.625678	0.581291	1.127811
H	3.347338	-3.299697	0.529267
H	5.268644	-2.260012	-0.621538
H	5.360971	0.192492	-0.930520
H	1.895574	1.358411	-2.050988
H	2.866788	4.025892	1.163695
H	-0.025365	2.776937	-2.642741
H	0.941738	5.449474	0.557988
H	-0.517303	4.827137	-1.345683

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	1.426189
O1	C10	1.335847
O2	C10	1.210914
O3	C18	1.372463
O3	C21	1.375304
C4	C7	1.509993
C4	C8	1.509660
C4	C6	1.524209
C4	C5	1.488295
C5	H27	1.087914
C5	C9	1.486339
C5	C6	1.517348
C6	H28	1.083831
C6	C10	1.469558
C7	H31	1.089945
C7	H30	1.091878
C7	H29	1.091858
C8	H33	1.090720
C8	H34	1.091653
C8	H32	1.087459
C9	C11	1.335354
C9	H35	1.086769
C11	C13	1.497174
C11	C12	1.497902
C12	H36	1.089773
C12	H38	1.092824
C12	H37	1.092948
C13	H39	1.093153
C13	H40	1.088331
C13	H41	1.092772
C14	C15	1.503105
C14	H43	1.090296
C14	H42	1.091383
C15	C16	1.390824
C15	C17	1.390530
C16	C18	1.388139
C16	H44	1.083490
C17	C19	1.387248
C17	H45	1.082891
C18	C20	1.387280
C19	C20	1.386548
C19	H46	1.081951
C20	H47	1.082343
C21	C22	1.389110
C21	C23	1.386674
C22	H48	1.083157
C22	C24	1.387447
C23	H49	1.082527
C23	C25	1.388701
C24	C26	1.389161
C24	H50	1.082259
C25	H51	1.082057
C25	C26	1.387713
C26	H52	1.081778

Solvation input


CPCM Dielectric	-0.02997508Eh
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	-1117.85513127	Eh
Nuclear Repulsion	2301.84412706	Eh
Electronic Energy	-3419.69925833	Eh
One Electron Energy	-6093.44251822	Eh
Two Electron Energy	2673.74325990	Eh
Potential Energy	-2230.65956358	Eh
Kinetic Energy	1112.80443231	Eh
Virial Ratio	2.00453871
Dispersion correction	-0.027126439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.52159	28.55821	-0.96338
y	-4.24598	4.64842	0.40244
z	-0.03508	0.79694	0.76186
μ [Debye]			3.28520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85513127	Eh
Final Single Point Energy	-1117.8822577
CPCM Dielectric	-0.02997508	Eh
Nuclear Repulsion	2301.84412706	Eh
Dispersion correction	-0.027126439	Eh

Report data

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