Phenothrin_RR_CONF275_water

Title:	Phenothrin_RR_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461958
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_CONF275_water
O	0.272618	-1.782414	-1.308464
O	-0.051661	-3.057498	0.499289
O	3.122016	2.303016	0.592902
C	-3.034181	-2.968355	-0.519155
C	-2.853761	-2.046146	0.638753
C	-1.904020	-1.947889	-0.535158
C	-4.149267	-2.697014	-1.499993
C	-2.744814	-4.437799	-0.340889
C	-3.818210	-0.953086	0.924646
C	-0.494086	-2.336747	-0.367722
C	-3.515689	0.327252	1.154025
C	-4.586775	1.337819	1.432151
C	-2.121986	0.876468	1.145448
C	1.685230	-2.025903	-1.254833
C	2.351916	-1.207744	-0.185267
C	2.382366	0.179866	-0.308296
C	2.943912	-1.818831	0.912924
C	3.000077	0.942185	0.672818
C	3.567503	-1.045339	1.882714
C	3.592435	0.334711	1.774176
C	2.193798	3.043970	-0.098379
C	0.835770	2.943234	0.177742
C	2.665007	3.950009	-1.036624
C	-0.053036	3.763124	-0.501515
C	1.765020	4.772452	-1.700914
C	0.404945	4.679763	-1.440094
H	-2.420518	-2.519080	1.517764
H	-2.057238	-1.112267	-1.208655
H	-5.083616	-3.141463	-1.151155
H	-3.919265	-3.136661	-2.472204
H	-4.322646	-1.631560	-1.650899
H	-3.664558	-4.957832	-0.066580
H	-2.015226	-4.639408	0.439994
H	-2.381431	-4.884177	-1.268490
H	-4.863725	-1.247917	0.968697
H	-4.441078	1.804787	2.409305
H	-5.583803	0.898482	1.411630
H	-4.557754	2.146374	0.697058
H	-1.991183	1.573999	0.313787
H	-1.351605	0.112293	1.068365
H	-1.933974	1.447684	2.057766
H	2.046897	-1.737399	-2.240702
H	1.889656	-3.088966	-1.121233
H	1.941122	0.651640	-1.178649
H	2.922388	-2.896681	1.009436
H	4.028129	-1.519476	2.739376
H	4.073216	0.940887	2.531482
H	0.474137	2.238960	0.917283
H	3.726611	4.015865	-1.239012
H	-1.111495	3.688753	-0.287282
H	2.132357	5.483537	-2.429473
H	-0.294581	5.319718	-1.960962

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	1.434446
O1	C10	1.334210
O2	C10	1.211169
O3	C21	1.374216
O3	C18	1.368619
C4	C8	1.508237
C4	C5	1.491232
C4	C6	1.522784
C4	C7	1.509664
C5	H27	1.088130
C5	C6	1.513185
C5	C9	1.485489
C6	C10	1.472127
C6	H28	1.084130
C7	H30	1.091506
C7	H31	1.089966
C7	H29	1.091893
C8	H32	1.091608
C8	H33	1.087531
C8	H34	1.091670
C9	H35	1.087183
C9	C11	1.335440
C11	C13	1.498039
C11	C12	1.498608
C12	H36	1.092756
C12	H37	1.089726
C12	H38	1.093145
C13	H41	1.092685
C13	H39	1.093306
C13	H40	1.087838
C14	H42	1.089025
C14	H43	1.090753
C14	C15	1.502606
C15	C16	1.393386
C15	C17	1.389212
C16	H44	1.083873
C16	C18	1.387545
C17	C19	1.388398
C17	H45	1.082376
C18	C20	1.390288
C19	C20	1.384536
C19	H46	1.082059
C20	H47	1.082641
C21	C22	1.389471
C21	C23	1.386812
C22	H48	1.083375
C22	C24	1.386934
C23	H49	1.082728
C23	C25	1.388406
C24	C26	1.389570
C24	H50	1.082480
C25	H51	1.082302
C25	C26	1.387956
C26	H52	1.081750

Solvation input


CPCM Dielectric	-0.02945995Eh
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	-1117.85528872	Eh
Nuclear Repulsion	2286.69368070	Eh
Electronic Energy	-3404.54896942	Eh
One Electron Energy	-6062.98820440	Eh
Two Electron Energy	2658.43923498	Eh
Potential Energy	-2230.65303073	Eh
Kinetic Energy	1112.79774201	Eh
Virial Ratio	2.00454489
Dispersion correction	-0.026253925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05866	26.25619	-0.80247
y	-5.64986	6.31813	0.66828
z	-0.70574	-0.31601	-1.02175
μ [Debye]			3.71356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85528872	Eh
Final Single Point Energy	-1117.88154265
CPCM Dielectric	-0.02945995	Eh
Nuclear Repulsion	2286.6936807	Eh
Dispersion correction	-0.026253925	Eh

Report data

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