Phenothrin_RS_CONF253_water

Title:	Phenothrin_RS_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409971
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_CONF253_water
O	-1.618038	0.812052	-0.938650
O	-3.610048	1.187020	-1.862104
O	3.483443	0.599637	-0.215130
C	-2.699160	-1.998094	-0.322015
C	-2.762444	-1.169946	0.913560
C	-3.382432	-0.638893	-0.381050
C	-3.637063	-3.177871	-0.422459
C	-1.381529	-2.243461	-1.014881
C	-1.552130	-0.593144	1.547934
C	-2.893284	0.528667	-1.135042
C	-1.551725	0.507739	2.301614
C	-0.298975	1.023811	2.937748
C	-2.802833	1.307167	2.534705
C	-1.042265	1.969049	-1.557347
C	0.247002	2.222976	-0.834945
C	1.260507	1.269586	-0.883094
C	0.423234	3.382696	-0.091515
C	2.431650	1.476954	-0.170750
C	1.609823	3.588949	0.600290
C	2.613505	2.635029	0.575344
C	3.257736	-0.753276	-0.272393
C	2.274046	-1.370213	0.489704
C	4.100648	-1.501714	-1.081209
C	2.131430	-2.748452	0.426708
C	3.957092	-2.881681	-1.122461
C	2.968898	-3.510542	-0.377343
H	-3.535626	-1.461130	1.621611
H	-4.464279	-0.691253	-0.420450
H	-4.587014	-2.984601	0.076864
H	-3.190770	-4.059905	0.041053
H	-3.850186	-3.422710	-1.464658
H	-1.533691	-2.386391	-2.086191
H	-0.933045	-3.159409	-0.624860
H	-0.651293	-1.449188	-0.885883
H	-0.618579	-1.128852	1.403333
H	0.566955	0.401734	2.712788
H	-0.400968	1.078659	4.024844
H	-0.083203	2.040198	2.598638
H	-3.307420	1.556184	1.598625
H	-2.591066	2.242352	3.052548
H	-3.525274	0.757725	3.143074
H	-1.708039	2.827902	-1.467880
H	-0.878734	1.770089	-2.618565
H	1.130959	0.374867	-1.481101
H	-0.366494	4.122041	-0.049023
H	1.748091	4.492879	1.178275
H	3.535125	2.786715	1.122432
H	1.626065	-0.788412	1.132431
H	4.865924	-1.008866	-1.667312
H	1.362046	-3.226307	1.019140
H	4.618343	-3.464739	-1.749889
H	2.855426	-4.585465	-0.418033

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	1.432809
O1	C10	1.321033
O2	C10	1.214824
O3	C18	1.370373
O3	C21	1.372806
C4	C6	1.522423
C4	C5	1.488785
C4	C8	1.508781
C4	C7	1.510505
C5	C6	1.530496
C5	H27	1.088088
C5	C9	1.483237
C6	C10	1.473420
C6	H28	1.083830
C7	H31	1.091580
C7	H29	1.090451
C7	H30	1.091790
C8	H34	1.086625
C8	H33	1.091886
C8	H32	1.091461
C9	C11	1.334158
C9	H35	1.086006
C11	C13	1.502893
C11	C12	1.496790
C12	H37	1.093247
C12	H36	1.089689
C12	H38	1.092976
C13	H40	1.089760
C13	H39	1.092183
C13	H41	1.092667
C14	H43	1.092022
C14	H42	1.090361
C14	C15	1.499518
C15	C16	1.392287
C15	C17	1.388775
C16	C18	1.386366
C16	H44	1.083936
C17	H45	1.082639
C17	C19	1.388930
C18	C20	1.389556
C19	C20	1.384905
C19	H46	1.081792
C20	H47	1.082450
C21	C22	1.388902
C21	C23	1.387387
C22	C24	1.387029
C22	H48	1.082345
C23	H49	1.082619
C23	C25	1.388027
C24	C26	1.388752
C24	H50	1.082254
C25	C26	1.388234
C25	H51	1.082070
C26	H52	1.081661

Solvation input


CPCM Dielectric	-0.03250730Eh
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	-1117.84893984	Eh
Nuclear Repulsion	2391.92302428	Eh
Electronic Energy	-3509.77196412	Eh
One Electron Energy	-6272.85015129	Eh
Two Electron Energy	2763.07818717	Eh
Potential Energy	-2230.66643583	Eh
Kinetic Energy	1112.81749599	Eh
Virial Ratio	2.00452136
Dispersion correction	-0.031616667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.89781	13.41342	0.51560
y	-8.74915	8.03533	-0.71383
z	9.58939	-8.68211	0.90728
μ [Debye]			3.21369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84893984	Eh
Final Single Point Energy	-1117.8805565
CPCM Dielectric	-0.0325073	Eh
Nuclear Repulsion	2391.92302428	Eh
Dispersion correction	-0.031616667	Eh

Report data

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