Phenothrin_RR_CONF6_water

Title:	Phenothrin_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417191
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_RR_CONF6_water
O	0.753303	-2.644411	-1.102974
O	0.248639	-2.296663	1.046522
O	2.606190	1.993068	-0.498938
C	-2.702707	-2.041272	0.034229
C	-2.085850	-0.680587	-0.008067
C	-1.370844	-1.843745	-0.666971
C	-3.869555	-2.329414	-0.878042
C	-2.791191	-2.765300	1.354672
C	-2.603600	0.418509	-0.862420
C	-0.079162	-2.283427	-0.117888
C	-3.560709	1.271809	-0.491200
C	-3.998705	2.390183	-1.384841
C	-4.248521	1.204556	0.836528
C	2.110246	-2.902868	-0.766649
C	2.871160	-1.655521	-0.401551
C	2.361556	-0.385957	-0.633709
C	4.138829	-1.788990	0.160054
C	3.103001	0.730700	-0.270383
C	4.880887	-0.665933	0.485410
C	4.363148	0.607729	0.285658
C	1.385245	2.322902	0.036298
C	0.608821	3.227300	-0.676564
C	0.949667	1.825970	1.259074
C	-0.602859	3.650961	-0.150469
C	-0.268500	2.255089	1.769156
C	-1.047944	3.168442	1.073180
H	-1.642225	-0.366110	0.933934
H	-1.421413	-1.864351	-1.749917
H	-3.769842	-1.848558	-1.850610
H	-4.798740	-1.974917	-0.426995
H	-3.971377	-3.403084	-1.045328
H	-2.648250	-3.840091	1.229061
H	-3.786431	-2.617526	1.778345
H	-2.072147	-2.410828	2.089102
H	-2.151603	0.538136	-1.842805
H	-3.443842	2.408994	-2.322460
H	-3.865120	3.357782	-0.893325
H	-5.062850	2.309804	-1.621001
H	-3.961964	0.334686	1.425834
H	-5.333236	1.180772	0.709271
H	-4.029362	2.097426	1.428476
H	2.538590	-3.354509	-1.661266
H	2.182935	-3.640694	0.034932
H	1.392895	-0.240120	-1.095751
H	4.545198	-2.776248	0.343012
H	5.865484	-0.778730	0.918482
H	4.929257	1.488163	0.559859
H	0.955380	3.600852	-1.631688
H	1.551228	1.122863	1.820965
H	-1.206252	4.355559	-0.707918
H	-0.604376	1.870859	2.723432
H	-1.995876	3.496712	1.478376

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	1.339292
O1	C14	1.421692
O2	C10	1.209743
O3	C21	1.373308
O3	C18	1.375729
C4	C5	1.494579
C4	C8	1.508514
C4	C6	1.518077
C4	C7	1.508906
C5	H27	1.087688
C5	C6	1.516023
C5	C9	1.485260
C6	H28	1.084322
C6	C10	1.470801
C7	H29	1.089520
C7	H30	1.092015
C7	H31	1.091384
C8	H32	1.091506
C8	H33	1.091714
C8	H34	1.087227
C9	H35	1.086171
C9	C11	1.334909
C11	C13	1.496820
C11	C12	1.497062
C12	H36	1.089659
C12	H37	1.093472
C12	H38	1.092994
C13	H39	1.089069
C13	H41	1.093458
C13	H40	1.092413
C14	H43	1.091880
C14	C15	1.506042
C14	H42	1.089861
C15	C16	1.387583
C15	C17	1.392910
C16	H44	1.083077
C16	C18	1.388765
C17	H45	1.083184
C17	C19	1.384833
C18	C20	1.382850
C19	H46	1.081529
C19	C20	1.389305
C20	H47	1.082049
C21	C22	1.388864
C21	C23	1.389910
C22	H48	1.082546
C22	C24	1.387239
C23	H49	1.082569
C23	C25	1.388617
C24	C26	1.388612
C24	H50	1.082262
C25	C26	1.387851
C25	H51	1.082168
C26	H52	1.081906

Solvation input


CPCM Dielectric	-0.03143689Eh
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	-1117.85511118	Eh
Nuclear Repulsion	2374.64252740	Eh
Electronic Energy	-3492.49763858	Eh
One Electron Energy	-6239.54087750	Eh
Two Electron Energy	2747.04323891	Eh
Potential Energy	-2230.66782461	Eh
Kinetic Energy	1112.81271343	Eh
Virial Ratio	2.00453122
Dispersion correction	-0.030306602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51589	28.67000	-0.84589
y	-0.70694	0.41673	-0.29021
z	1.16509	-1.69272	-0.52762
μ [Debye]			2.63924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85511118	Eh
Final Single Point Energy	-1117.88541779
CPCM Dielectric	-0.03143689	Eh
Nuclear Repulsion	2374.6425274	Eh
Dispersion correction	-0.030306602	Eh

Report data

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