Phenothrin_RS_CONF82_octanol

Title:	Phenothrin_RS_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416862
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_CONF82_octanol
O	-1.733928	2.048746	-0.201661
O	-1.628433	0.316888	-1.608731
O	3.259125	1.606764	0.390428
C	-3.570469	-0.927406	0.579017
C	-2.210105	-1.482080	0.874190
C	-2.383463	0.016899	0.661291
C	-4.545261	-0.832587	1.726952
C	-4.234018	-1.222302	-0.742299
C	-1.492538	-2.381008	-0.052701
C	-1.881228	0.753816	-0.512086
C	-1.049372	-3.594518	0.291922
C	-0.334780	-4.464851	-0.695443
C	-1.205163	-4.170826	1.673961
C	-1.224764	2.931100	-1.190351
C	0.277627	2.907129	-1.289807
C	1.066506	2.220404	-0.378854
C	0.884651	3.642697	-2.306040
C	2.451466	2.254250	-0.503427
C	2.265166	3.691507	-2.400053
C	3.061854	2.988615	-1.506092
C	2.925744	0.342003	0.795620
C	2.497030	-0.624174	-0.107175
C	3.079242	0.037137	2.140202
C	2.219472	-1.903017	0.350653
C	2.804549	-1.249766	2.582994
C	2.369142	-2.222583	1.694125
H	-2.045280	-1.709981	1.922356
H	-2.343541	0.602875	1.572137
H	-5.277508	-0.039936	1.558615
H	-4.042083	-0.625339	2.672415
H	-5.093221	-1.770318	1.842607
H	-4.934302	-0.428138	-1.008811
H	-4.806719	-2.148520	-0.661200
H	-3.540317	-1.343856	-1.570129
H	-1.329431	-2.047633	-1.069603
H	0.653197	-4.753641	-0.324716
H	-0.204067	-3.975855	-1.660991
H	-0.881429	-5.397469	-0.862599
H	-2.210575	-4.037072	2.075012
H	-0.512610	-3.707514	2.382153
H	-0.994006	-5.240569	1.680492
H	-1.556700	3.922865	-0.879837
H	-1.674174	2.731624	-2.165778
H	0.621511	1.663331	0.436256
H	0.274683	4.181794	-3.021310
H	2.731227	4.267641	-3.188964
H	4.141319	3.010562	-1.585690
H	2.384968	-0.389550	-1.158425
H	3.413513	0.800129	2.832141
H	1.893244	-2.656194	-0.354314
H	2.925670	-1.486873	3.632197
H	2.154260	-3.224430	2.042865

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	1.339741
O1	C14	1.419614
O2	C10	1.207245
O3	C21	1.369286
O3	C18	1.367672
C4	C6	1.519034
C4	C7	1.508962
C4	C5	1.498459
C4	C8	1.507693
C5	H27	1.085246
C5	C9	1.477194
C5	C6	1.523915
C6	H28	1.083791
C6	C10	1.473805
C7	H30	1.090890
C7	H29	1.092162
C7	H31	1.092234
C8	H34	1.086876
C8	H33	1.091991
C8	H32	1.091844
C9	C11	1.337074
C9	H35	1.082512
C11	C13	1.505468
C11	C12	1.497668
C12	H37	1.090177
C12	H36	1.094046
C12	H38	1.093866
C13	H40	1.093537
C13	H41	1.090404
C13	H39	1.090681
C14	H42	1.090962
C14	H43	1.092345
C14	C15	1.505870
C15	C16	1.386996
C15	C17	1.393653
C16	C18	1.390963
C16	H44	1.082938
C17	C19	1.384573
C17	H45	1.083650
C18	C20	1.384631
C19	H46	1.082370
C19	C20	1.388501
C20	H47	1.082618
C21	C23	1.387229
C21	C22	1.390084
C22	C24	1.386393
C22	H48	1.082928
C23	C25	1.388395
C23	H49	1.082900
C24	C26	1.389043
C24	H50	1.081979
C25	H51	1.082459
C25	C26	1.387819
C26	H52	1.082355

Solvation input


CPCM Dielectric	-0.02547623Eh
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	-1117.86551815	Eh
Nuclear Repulsion	2339.08461975	Eh
Electronic Energy	-3456.95013790	Eh
One Electron Energy	-6168.19004539	Eh
Two Electron Energy	2711.23990749	Eh
Potential Energy	-2230.66475688	Eh
Kinetic Energy	1112.79923873	Eh
Virial Ratio	2.00455273
Dispersion correction	-0.027685832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.94666	18.05656	-0.89010
y	-22.27535	22.17772	-0.09762
z	4.60879	-3.84917	0.75963
μ [Debye]			2.98468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86551815	Eh
Final Single Point Energy	-1117.89320399
CPCM Dielectric	-0.02547623	Eh
Nuclear Repulsion	2339.08461975	Eh
Dispersion correction	-0.027685832	Eh

Report data

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