Phenothrin_RS_CONF169_octanol

Title:	Phenothrin_RS_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462159
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_RS_CONF169_octanol
O	-1.321203	-1.741676	0.570703
O	-2.669038	-0.406407	1.752026
O	3.164706	0.842479	-0.670484
C	-4.674711	-0.671069	-0.597688
C	-3.746289	0.419916	-1.000437
C	-3.182633	-0.930384	-0.529671
C	-5.384305	-1.413822	-1.706162
C	-5.513130	-0.553244	0.651348
C	-3.564750	1.658723	-0.208132
C	-2.409816	-0.978770	0.720539
C	-2.456369	2.402976	-0.240431
C	-2.329944	3.655972	0.567935
C	-1.258101	2.009627	-1.058015
C	-0.337224	-1.722205	1.612980
C	0.518837	-0.492376	1.495466
C	1.474589	-0.428736	0.485747
C	0.331576	0.601832	2.333941
C	2.242826	0.717050	0.331981
C	1.094296	1.747679	2.160310
C	2.056277	1.811531	1.163909
C	4.035714	-0.174730	-0.943313
C	4.427237	-0.321801	-2.267523
C	4.565231	-0.995922	0.045662
C	5.356028	-1.295854	-2.602538
C	5.484201	-1.974247	-0.307419
C	5.883536	-2.131555	-1.627525
H	-3.617977	0.550040	-2.072844
H	-2.784300	-1.559693	-1.317031
H	-6.312871	-0.905641	-1.974684
H	-5.639352	-2.429520	-1.396803
H	-4.774098	-1.484526	-2.607686
H	-6.466957	-0.082077	0.404495
H	-5.054652	0.032638	1.442416
H	-5.734692	-1.541851	1.058447
H	-4.391459	1.978860	0.418626
H	-3.227238	3.862926	1.151490
H	-2.134598	4.521338	-0.071159
H	-1.485550	3.588471	1.260063
H	-1.522183	1.784219	-2.093520
H	-0.775055	1.114119	-0.657286
H	-0.506418	2.798854	-1.076530
H	0.253645	-2.623158	1.452742
H	-0.802329	-1.795968	2.596815
H	1.615598	-1.275662	-0.176639
H	-0.408173	0.560748	3.122363
H	0.948096	2.597435	2.814380
H	2.659100	2.701107	1.031233
H	4.010589	0.327797	-3.027281
H	4.275385	-0.878280	1.082254
H	5.661359	-1.404720	-3.635320
H	5.894265	-2.614197	0.463469
H	6.602277	-2.895574	-1.892778

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	C10	1.337742
O1	C14	1.433504
O2	C10	1.207792
O3	C18	1.367674
O3	C21	1.366677
C4	C6	1.515971
C4	C7	1.511264
C4	C8	1.508947
C4	C5	1.488094
C5	H27	1.087866
C5	C9	1.481670
C5	C6	1.537088
C6	C10	1.470582
C6	H28	1.083806
C7	H31	1.090916
C7	H29	1.092056
C7	H30	1.091968
C8	H32	1.092118
C8	H34	1.091862
C8	H33	1.085932
C9	C11	1.335464
C9	H35	1.085708
C11	C13	1.503001
C11	C12	1.496475
C12	H37	1.093371
C12	H36	1.090185
C12	H38	1.093892
C13	H40	1.093550
C13	H39	1.092162
C13	H41	1.090069
C14	C15	1.503040
C14	H42	1.089274
C14	H43	1.090731
C15	C16	1.391777
C15	C17	1.391186
C16	C18	1.388041
C16	H44	1.084400
C17	H45	1.081908
C17	C19	1.387391
C18	C20	1.387369
C19	H46	1.082251
C19	C20	1.386470
C20	H47	1.082748
C21	C22	1.388687
C21	C23	1.390258
C22	H48	1.082961
C22	C24	1.386963
C23	H49	1.082762
C23	C25	1.387909
C24	H50	1.082459
C24	C26	1.388276
C25	C26	1.388126
C25	H51	1.082570
C26	H52	1.081976

Solvation input


CPCM Dielectric	-0.02458343Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86463483	Eh
Nuclear Repulsion	2294.31773831	Eh
Electronic Energy	-3412.18237314	Eh
One Electron Energy	-6078.62952927	Eh
Two Electron Energy	2666.44715612	Eh
Potential Energy	-2230.67144522	Eh
Kinetic Energy	1112.80681040	Eh
Virial Ratio	2.00454511
Dispersion correction	-0.027778377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.86399	22.28825	0.42427
y	4.92614	-5.52322	-0.59708
z	-3.75844	3.20525	-0.55319
μ [Debye]			2.33310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86463483	Eh
Final Single Point Energy	-1117.89241321
CPCM Dielectric	-0.02458343	Eh
Nuclear Repulsion	2294.31773831	Eh
Dispersion correction	-0.027778377	Eh

Report data

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