Phenothrin_RS_CONF768_water

Title:	Phenothrin_RS_CONF768_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409903
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_CONF768_water
O	-2.259953	1.392260	-1.558026
O	-2.291126	-0.712303	-0.806487
O	3.480881	-0.342772	-1.553771
C	-5.273290	-0.019673	-0.075279
C	-4.474652	0.229344	1.154909
C	-4.018359	0.835251	-0.172655
C	-6.566693	0.742703	-0.241787
C	-5.321274	-1.398823	-0.685693
C	-3.736369	-0.853556	1.852926
C	-2.792043	0.388364	-0.846079
C	-2.632642	-0.684326	2.585007
C	-1.994511	-1.829583	3.309634
C	-1.942288	0.633530	2.744686
C	-1.048231	1.138086	-2.259819
C	0.152746	1.069377	-1.356568
C	1.269307	0.368282	-1.791955
C	0.191626	1.732935	-0.133283
C	2.424501	0.339294	-1.019339
C	1.343980	1.680813	0.635972
C	2.471092	0.993087	0.205587
C	4.572976	-0.625372	-0.762251
C	5.757847	0.051668	-1.001542
C	4.491021	-1.606108	0.216467
C	6.884035	-0.268661	-0.254060
C	5.621124	-1.912913	0.960766
C	6.818324	-1.246890	0.728494
H	-4.876780	0.994717	1.814311
H	-4.203572	1.897990	-0.276197
H	-6.812346	0.868858	-1.297942
H	-6.516519	1.734435	0.210742
H	-7.391649	0.203096	0.228592
H	-4.416025	-1.981781	-0.537104
H	-5.505537	-1.336323	-1.759587
H	-6.147086	-1.961699	-0.245456
H	-4.162011	-1.851047	1.790153
H	-2.530436	-2.765492	3.152996
H	-1.954572	-1.639180	4.385359
H	-0.961107	-1.971813	2.983209
H	-2.391917	1.430197	2.154441
H	-0.891052	0.553176	2.457030
H	-1.949858	0.947867	3.791804
H	-0.946073	1.978694	-2.946807
H	-1.130152	0.233300	-2.865370
H	1.247891	-0.159451	-2.738991
H	-0.664952	2.287217	0.227919
H	1.373186	2.191780	1.589521
H	3.360303	0.979239	0.821682
H	5.802009	0.813966	-1.769235
H	3.557755	-2.127051	0.391174
H	7.813705	0.252650	-0.440975
H	5.564671	-2.678852	1.723213
H	7.697166	-1.492809	1.309661

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	1.423161
O1	C10	1.340819
O2	C10	1.209939
O3	C21	1.378056
O3	C18	1.366298
C4	C5	1.487681
C4	C8	1.508961
C4	C6	1.521588
C4	C7	1.510574
C5	C6	1.528971
C5	H27	1.087343
C5	C9	1.484911
C6	C10	1.468693
C6	H28	1.083715
C7	H29	1.091661
C7	H30	1.091253
C7	H31	1.092238
C8	H33	1.091379
C8	H34	1.092064
C8	H32	1.086920
C9	C11	1.335213
C9	H35	1.086324
C11	C12	1.497968
C11	C13	1.496272
C12	H36	1.089806
C12	H37	1.093176
C12	H38	1.093026
C13	H39	1.088684
C13	H41	1.093307
C13	H40	1.092840
C14	C15	1.504304
C14	H42	1.090418
C14	H43	1.091806
C15	C16	1.388454
C15	C17	1.392209
C16	C18	1.390054
C16	H44	1.084361
C17	C19	1.386503
C17	H45	1.082322
C18	C20	1.389266
C19	C20	1.388733
C19	H46	1.082218
C20	H47	1.081878
C21	C22	1.385483
C21	C23	1.387966
C22	C24	1.389115
C22	H48	1.082775
C23	H49	1.083000
C23	C25	1.387531
C24	H50	1.082122
C24	C26	1.388043
C25	C26	1.389541
C25	H51	1.082208
C26	H52	1.081940

Solvation input


CPCM Dielectric	-0.03322112Eh
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	-1117.85315005	Eh
Nuclear Repulsion	2232.60328787	Eh
Electronic Energy	-3350.45643792	Eh
One Electron Energy	-5955.70144315	Eh
Two Electron Energy	2605.24500523	Eh
Potential Energy	-2230.63669605	Eh
Kinetic Energy	1112.78354600	Eh
Virial Ratio	2.00455579
Dispersion correction	-0.025625630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.12633	24.00361	-0.12272
y	-2.42256	3.45533	1.03276
z	13.41985	-12.74171	0.67814
μ [Debye]			3.15587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85315005	Eh
Final Single Point Energy	-1117.87877568
CPCM Dielectric	-0.03322112	Eh
Nuclear Repulsion	2232.60328787	Eh
Dispersion correction	-0.025625630	Eh

Report data

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