Phenothrin_RS_CONF74_water

Title:	Phenothrin_RS_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445872
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_CONF74_water
O	-1.114245	-0.018368	2.058090
O	-2.733358	1.247627	1.176017
O	3.583599	0.845951	-0.421923
C	-4.125824	-1.404262	0.357440
C	-3.105703	-1.165257	-0.699240
C	-2.699752	-1.117490	0.785503
C	-4.560304	-2.835021	0.577791
C	-5.244781	-0.419131	0.592675
C	-3.093085	0.049087	-1.547628
C	-2.231605	0.159006	1.342289
C	-1.996143	0.510595	-2.154596
C	-2.031697	1.727839	-3.023614
C	-0.657453	-0.150706	-1.978886
C	-0.382399	1.147202	2.472999
C	0.455208	1.661672	1.336132
C	1.631485	0.991256	1.008437
C	0.053675	2.760078	0.582968
C	2.385325	1.412731	-0.078116
C	0.821089	3.177191	-0.495948
C	1.980531	2.501089	-0.839781
C	3.815208	-0.495494	-0.254247
C	5.096391	-0.860140	0.135177
C	2.854365	-1.461903	-0.525789
C	5.419308	-2.204458	0.250713
C	3.188405	-2.802321	-0.392164
C	4.466858	-3.181184	-0.005303
H	-2.716753	-2.057547	-1.184555
H	-2.138374	-1.978522	1.128349
H	-4.907247	-2.985100	1.601745
H	-3.749076	-3.540091	0.392284
H	-5.382963	-3.090954	-0.092520
H	-4.986994	0.612621	0.373235
H	-5.582330	-0.464848	1.629611
H	-6.095242	-0.685036	-0.038448
H	-4.033057	0.571584	-1.695579
H	-1.668750	1.503973	-4.029879
H	-1.373123	2.505248	-2.625536
H	-3.034852	2.144994	-3.108971
H	-0.674338	-1.193103	-2.305615
H	-0.346456	-0.158064	-0.931340
H	0.120056	0.357319	-2.548630
H	0.245362	0.801916	3.292889
H	-1.051837	1.915848	2.859774
H	1.952952	0.151128	1.612987
H	-0.850454	3.295446	0.840180
H	0.511100	4.032655	-1.081288
H	2.577102	2.821904	-1.684127
H	5.836060	-0.096563	0.339411
H	1.857360	-1.184200	-0.843737
H	6.420266	-2.485269	0.550778
H	2.439676	-3.554698	-0.602220
H	4.719549	-4.228450	0.091467

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	1.338778
O1	C14	1.437464
O2	C10	1.210165
O3	C18	1.369417
O3	C21	1.371580
C4	C5	1.488067
C4	C7	1.511423
C4	C6	1.516297
C4	C8	1.509266
C5	H27	1.087655
C5	C6	1.539980
C5	C9	1.481402
C6	H28	1.083543
C6	C10	1.469222
C7	H30	1.090700
C7	H29	1.091501
C7	H31	1.091598
C8	H33	1.091451
C8	H34	1.091927
C8	H32	1.085873
C9	C11	1.335920
C9	H35	1.085560
C11	C13	1.503424
C11	C12	1.496041
C12	H38	1.089782
C12	H37	1.093870
C12	H36	1.092893
C13	H40	1.092761
C13	H41	1.089595
C13	H39	1.092533
C14	H42	1.088819
C14	C15	1.502908
C14	H43	1.090210
C15	C16	1.393007
C15	C17	1.391036
C16	H44	1.083807
C16	C18	1.387989
C17	C19	1.388152
C17	H45	1.081770
C18	C20	1.388710
C19	C20	1.385511
C19	H46	1.081913
C20	H47	1.082469
C21	C23	1.389569
C21	C22	1.387821
C22	C24	1.387377
C22	H48	1.082530
C23	C25	1.387861
C23	H49	1.082695
C24	C26	1.388056
C24	H50	1.082040
C25	C26	1.388395
C25	H51	1.082030
C26	H52	1.081658

Solvation input


CPCM Dielectric	-0.03010024Eh
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	-1117.85192395	Eh
Nuclear Repulsion	2337.43089987	Eh
Electronic Energy	-3455.28282382	Eh
One Electron Energy	-6164.75764149	Eh
Two Electron Energy	2709.47481767	Eh
Potential Energy	-2230.64085480	Eh
Kinetic Energy	1112.78893086	Eh
Virial Ratio	2.00454982
Dispersion correction	-0.029175498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.43467	20.77436	0.33969
y	-6.67433	5.47674	-1.19759
z	-7.95229	7.95525	0.00296
μ [Debye]			3.16412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85192395	Eh
Final Single Point Energy	-1117.88109944
CPCM Dielectric	-0.03010024	Eh
Nuclear Repulsion	2337.43089987	Eh
Dispersion correction	-0.029175498	Eh

Report data

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