Phenothrin_RR_CONF100_water

Title:	Phenothrin_RR_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461901
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_CONF100_water
O	0.374495	-2.001252	-1.467598
O	0.087658	-3.029114	0.496386
O	2.102072	2.075511	1.104675
C	-2.966083	-2.917129	-0.357727
C	-2.658719	-1.825169	0.603749
C	-1.775048	-2.006752	-0.619258
C	-4.112434	-2.742573	-1.324076
C	-2.760897	-4.347579	0.074392
C	-3.492011	-0.602482	0.733210
C	-0.375764	-2.419422	-0.441196
C	-3.009065	0.610629	1.013564
C	-3.906230	1.802794	1.142312
C	-1.549242	0.889896	1.198492
C	1.783765	-2.187736	-1.376331
C	2.423589	-1.284101	-0.356699
C	1.925981	-0.003958	-0.130467
C	3.551181	-1.720053	0.329192
C	2.568836	0.830693	0.774390
C	4.186206	-0.874503	1.227181
C	3.704216	0.404771	1.451617
C	1.486532	2.890147	0.190826
C	1.835525	2.925064	-1.153520
C	0.514860	3.748312	0.690945
C	1.178689	3.808387	-1.999533
C	-0.123322	4.633616	-0.163880
C	0.197816	4.662501	-1.514701
H	-2.189264	-2.162686	1.525083
H	-1.922488	-1.290215	-1.419082
H	-3.966184	-3.370260	-2.204838
H	-4.216787	-1.713299	-1.666983
H	-5.055890	-3.037457	-0.860744
H	-2.492200	-4.981639	-0.772396
H	-3.690432	-4.736950	0.493860
H	-1.992539	-4.456681	0.836606
H	-4.564724	-0.721649	0.607414
H	-4.950710	1.553945	0.955860
H	-3.612690	2.587928	0.440638
H	-3.834570	2.240755	2.140969
H	-1.174590	1.506264	0.377181
H	-0.937574	-0.009009	1.248930
H	-1.378690	1.462092	2.113469
H	2.156181	-1.949999	-2.372961
H	2.031172	-3.232103	-1.176758
H	1.040050	0.336040	-0.652227
H	3.929865	-2.720975	0.163857
H	5.063787	-1.214503	1.760951
H	4.193440	1.066899	2.154442
H	2.606889	2.275946	-1.547116
H	0.260418	3.716473	1.742877
H	1.444761	3.828449	-3.048185
H	-0.881519	5.297612	0.230247
H	-0.308907	5.346387	-2.182289

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	1.424482
O1	C10	1.338378
O2	C10	1.210597
O3	C21	1.370271
O3	C18	1.369864
C4	C5	1.487039
C4	C8	1.508315
C4	C6	1.521759
C4	C7	1.509444
C5	H27	1.087733
C5	C6	1.519734
C5	C9	1.485294
C6	H28	1.083920
C6	C10	1.469693
C7	H29	1.091385
C7	H30	1.089899
C7	H31	1.091670
C8	H33	1.091604
C8	H34	1.087772
C8	H32	1.091458
C9	C11	1.335468
C9	H35	1.086618
C11	C13	1.497756
C11	C12	1.497578
C12	H38	1.092822
C12	H36	1.089784
C12	H37	1.093137
C13	H41	1.092556
C13	H40	1.088445
C13	H39	1.093081
C14	H43	1.091669
C14	C15	1.505185
C14	H42	1.090176
C15	C16	1.391963
C15	C17	1.389951
C16	H44	1.082915
C16	C18	1.388766
C17	H45	1.082858
C17	C19	1.387298
C18	C20	1.388933
C19	C20	1.385362
C19	H46	1.081970
C20	H47	1.082459
C21	C23	1.389501
C21	C22	1.389346
C22	H48	1.082254
C22	C24	1.388320
C23	H49	1.082735
C23	C25	1.386277
C24	H50	1.082066
C24	C26	1.388051
C25	C26	1.388770
C25	H51	1.082169
C26	H52	1.081731

Solvation input


CPCM Dielectric	-0.03000491Eh
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	-1117.85468669	Eh
Nuclear Repulsion	2325.55318557	Eh
Electronic Energy	-3443.40787226	Eh
One Electron Energy	-6140.85004697	Eh
Two Electron Energy	2697.44217471	Eh
Potential Energy	-2230.65821087	Eh
Kinetic Energy	1112.80352418	Eh
Virial Ratio	2.00453913
Dispersion correction	-0.027814997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.88796	22.46309	-0.42487
y	-4.12813	4.69514	0.56702
z	-1.10501	-0.18666	-1.29167
μ [Debye]			3.74468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85468669	Eh
Final Single Point Energy	-1117.88250169
CPCM Dielectric	-0.03000491	Eh
Nuclear Repulsion	2325.55318557	Eh
Dispersion correction	-0.027814997	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License