Phenothrin_RS_CONF368_octanol

Title:	Phenothrin_RS_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462242
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_CONF368_octanol
O	-2.268481	1.920828	-1.346715
O	-1.735914	-0.228045	-1.632050
O	3.217193	0.441340	-1.501868
C	-4.245595	-0.882858	0.057027
C	-3.250380	-0.522183	1.116550
C	-3.465859	0.405092	-0.086935
C	-5.703464	-0.696464	0.408386
C	-4.016006	-2.063820	-0.854030
C	-1.985193	-1.248646	1.329886
C	-2.407476	0.618148	-1.090413
C	-1.466557	-1.584170	2.517165
C	-0.150986	-2.299785	2.596025
C	-2.087229	-1.289653	3.849242
C	-1.221084	2.325505	-2.238079
C	0.107689	2.330571	-1.538026
C	1.066180	1.364924	-1.823860
C	0.373382	3.290831	-0.565934
C	2.277538	1.375257	-1.151249
C	1.588358	3.289604	0.103124
C	2.550066	2.332606	-0.184259
C	3.674916	-0.439803	-0.564675
C	2.932796	-0.815329	0.549401
C	4.927945	-0.995213	-0.797436
C	3.463177	-1.746805	1.432633
C	5.438288	-1.929894	0.089746
C	4.713137	-2.306716	1.212737
H	-3.689594	-0.106595	2.016286
H	-4.018167	1.307822	0.147228
H	-6.305573	-0.539509	-0.489256
H	-5.860207	0.159738	1.066037
H	-6.092033	-1.580720	0.917942
H	-4.488136	-2.946914	-0.418740
H	-2.971085	-2.305516	-1.021940
H	-4.478243	-1.895116	-1.828676
H	-1.421704	-1.533416	0.449215
H	-0.256864	-3.268588	3.092153
H	0.567771	-1.728332	3.190226
H	0.285038	-2.473178	1.612169
H	-1.485622	-0.564119	4.403838
H	-2.118182	-2.193452	4.462970
H	-3.102380	-0.901889	3.791911
H	-1.498022	3.333967	-2.543181
H	-1.202553	1.699199	-3.131094
H	0.876862	0.606659	-2.573691
H	-0.366231	4.048539	-0.336804
H	1.794837	4.044249	0.850870
H	3.502268	2.337713	0.331802
H	1.949497	-0.400263	0.733385
H	5.494769	-0.696732	-1.670705
H	2.884659	-2.038285	2.300033
H	6.414074	-2.359789	-0.097138
H	5.116900	-3.031955	1.906737

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	1.334910
O1	C14	1.433644
O2	C10	1.208474
O3	C21	1.365377
O3	C18	1.370433
C4	C8	1.509108
C4	C7	1.511151
C4	C6	1.512458
C4	C5	1.497708
C5	H27	1.084042
C5	C6	1.534486
C5	C9	1.474435
C6	H28	1.083881
C6	C10	1.473952
C7	H31	1.092036
C7	H29	1.092214
C7	H30	1.090942
C8	H33	1.085574
C8	H34	1.091815
C8	H32	1.091897
C9	H35	1.083603
C9	C11	1.338354
C11	C13	1.498801
C11	C12	1.499684
C12	H38	1.090025
C12	H37	1.093730
C12	H36	1.093587
C13	H39	1.093575
C13	H41	1.088200
C13	H40	1.092919
C14	H42	1.089393
C14	H43	1.090907
C14	C15	1.501911
C15	C16	1.390281
C15	C17	1.391997
C16	C18	1.385605
C16	H44	1.083076
C17	H45	1.083351
C17	C19	1.387014
C18	C20	1.387753
C19	H46	1.082242
C19	C20	1.386837
C20	H47	1.083067
C21	C23	1.390230
C21	C22	1.390298
C22	C24	1.388903
C22	H48	1.083054
C23	H49	1.083042
C23	C25	1.386063
C24	C26	1.387175
C24	H50	1.082602
C25	H51	1.082540
C25	C26	1.388866
C26	H52	1.081958

Solvation input


CPCM Dielectric	-0.02443935Eh
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	-1117.86670653	Eh
Nuclear Repulsion	2281.74358882	Eh
Electronic Energy	-3399.61029536	Eh
One Electron Energy	-6053.51652784	Eh
Two Electron Energy	2653.90623248	Eh
Potential Energy	-2230.67459909	Eh
Kinetic Energy	1112.80789256	Eh
Virial Ratio	2.00454599
Dispersion correction	-0.025394558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.50506	18.77159	-0.73347
y	-12.40791	13.13585	0.72795
z	16.16920	-14.98709	1.18211
μ [Debye]			3.99093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86670653	Eh
Final Single Point Energy	-1117.89210109
CPCM Dielectric	-0.02443935	Eh
Nuclear Repulsion	2281.74358882	Eh
Dispersion correction	-0.025394558	Eh

Report data

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