Phenothrin_RR_CONF196_water

Title:	Phenothrin_RR_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461942
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF196_water
O	0.268677	-2.790293	0.576493
O	-0.289266	-1.877474	-1.385298
O	2.818556	1.485751	1.356734
C	-2.268089	-0.379242	0.636639
C	-2.996941	-1.258709	-0.337073
C	-1.833055	-1.824325	0.445624
C	-2.895807	-0.047574	1.967962
C	-1.415049	0.743248	0.096285
C	-4.346807	-1.799215	-0.082342
C	-0.571961	-2.150650	-0.241242
C	-5.347073	-1.895686	-0.964738
C	-6.653398	-2.519343	-0.573044
C	-5.285267	-1.428231	-2.386990
C	1.582358	-3.057944	0.085929
C	2.377723	-1.802143	-0.140020
C	2.222436	-0.702310	0.698662
C	3.287728	-1.738886	-1.187212
C	2.971964	0.439845	0.477211
C	4.043099	-0.591310	-1.389238
C	3.889907	0.509801	-0.562465
C	2.462474	2.718162	0.874431
C	1.695671	2.884551	-0.272922
C	2.866706	3.817609	1.621254
C	1.341000	4.167349	-0.668644
C	2.497121	5.091225	1.216661
C	1.737930	5.274638	0.068401
H	-2.766071	-1.045032	-1.375054
H	-2.074748	-2.479872	1.275369
H	-3.588433	0.789999	1.864425
H	-2.128020	0.246912	2.685598
H	-3.444872	-0.882585	2.400423
H	-2.010221	1.655426	0.023415
H	-1.011392	0.540533	-0.893818
H	-0.578746	0.951663	0.767123
H	-4.523798	-2.181853	0.918756
H	-7.477528	-1.809927	-0.684129
H	-6.648918	-2.872542	0.457981
H	-6.889559	-3.368704	-1.219379
H	-4.384825	-0.868011	-2.629763
H	-6.142456	-0.790487	-2.615098
H	-5.344630	-2.276878	-3.073454
H	1.541257	-3.658109	-0.825280
H	2.044557	-3.668925	0.861418
H	1.519450	-0.719981	1.522903
H	3.402816	-2.585409	-1.852697
H	4.752192	-0.550332	-2.205433
H	4.475381	1.406176	-0.723509
H	1.368585	2.032615	-0.855646
H	3.463394	3.673834	2.513142
H	0.743894	4.295765	-1.561936
H	2.813857	5.945067	1.801177
H	1.456776	6.270275	-0.247152

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	1.427602
O1	C10	1.335854
O2	C10	1.209713
O3	C21	1.370492
O3	C18	1.375141
C4	C5	1.500934
C4	C7	1.508792
C4	C8	1.509849
C4	C6	1.521186
C5	H27	1.084603
C5	C9	1.476202
C5	C6	1.512338
C6	H28	1.084728
C6	C10	1.472627
C7	H30	1.091430
C7	H29	1.091778
C7	H31	1.088916
C8	H32	1.091608
C8	H33	1.088272
C8	H34	1.092183
C9	H35	1.086248
C9	C11	1.337334
C11	C12	1.499619
C11	C13	1.498377
C12	H37	1.089854
C12	H38	1.093131
C12	H36	1.093070
C13	H41	1.093142
C13	H39	1.087925
C13	H40	1.092485
C14	C15	1.503561
C14	H43	1.090096
C14	H42	1.091874
C15	C16	1.391810
C15	C17	1.388784
C16	C18	1.383962
C16	H44	1.083455
C17	H45	1.082920
C17	C19	1.388643
C18	C20	1.388683
C19	C20	1.385448
C19	H46	1.081973
C20	H47	1.082683
C21	C23	1.389220
C21	C22	1.389997
C22	C24	1.388509
C22	H48	1.082750
C23	H49	1.082669
C23	C25	1.386501
C24	H50	1.082126
C24	C26	1.388120
C25	H51	1.082140
C25	C26	1.388709
C26	H52	1.081626

Solvation input


CPCM Dielectric	-0.03105716Eh
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	-1117.85665852	Eh
Nuclear Repulsion	2258.96963244	Eh
Electronic Energy	-3376.82629096	Eh
One Electron Energy	-6007.86864988	Eh
Two Electron Energy	2631.04235891	Eh
Potential Energy	-2230.65852980	Eh
Kinetic Energy	1112.80187128	Eh
Virial Ratio	2.00454240
Dispersion correction	-0.025670195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.82580	29.49297	-0.33283
y	-1.91760	1.82355	-0.09404
z	-3.27222	3.54818	0.27597
μ [Debye]			1.12467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85665852	Eh
Final Single Point Energy	-1117.88232872
CPCM Dielectric	-0.03105716	Eh
Nuclear Repulsion	2258.96963244	Eh
Dispersion correction	-0.025670195	Eh

Report data

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