Phenothrin_RR_CONF46_octanol

Title:	Phenothrin_RR_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417365
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_CONF46_octanol
O	0.682439	-2.092574	-1.523854
O	0.115270	-2.964873	0.452412
O	2.626005	2.186133	0.520498
C	-2.815119	-2.510220	-0.571345
C	-2.407070	-1.386685	0.325224
C	-1.511875	-1.784010	-0.847584
C	-3.899269	-2.295565	-1.601206
C	-2.814202	-3.912370	-0.012585
C	-3.074866	-0.071577	0.339810
C	-0.188341	-2.355616	-0.546003
C	-3.006230	0.836902	1.320290
C	-3.780640	2.118309	1.236351
C	-2.185883	0.692169	2.566127
C	2.063673	-2.360183	-1.260598
C	2.602425	-1.412089	-0.225402
C	2.373441	-0.047242	-0.376230
C	3.294756	-1.880014	0.882859
C	2.803595	0.835912	0.603016
C	3.753499	-0.982746	1.838259
C	3.499199	0.372646	1.714414
C	1.574615	2.732468	-0.163534
C	0.284970	2.216010	-0.100349
C	1.837465	3.887479	-0.887731
C	-0.734288	2.858409	-0.788670
C	0.803660	4.529931	-1.553407
C	-0.484045	4.014755	-1.515076
H	-2.015852	-1.716176	1.281493
H	-1.530097	-1.123266	-1.707060
H	-3.834469	-1.327881	-2.097212
H	-4.887693	-2.370651	-1.143543
H	-3.836600	-3.060363	-2.377634
H	-3.811627	-4.155873	0.358269
H	-2.119672	-4.046352	0.812920
H	-2.566015	-4.643107	-0.785043
H	-3.688759	0.169439	-0.523035
H	-4.473438	2.209785	2.077745
H	-4.361404	2.193462	0.316937
H	-3.117443	2.985555	1.290590
H	-1.539074	-0.182885	2.571959
H	-2.827148	0.638927	3.450234
H	-1.549890	1.570268	2.703317
H	2.557454	-2.214565	-2.221186
H	2.214523	-3.398887	-0.961967
H	1.851956	0.316393	-1.253247
H	3.465455	-2.942089	1.006962
H	4.293348	-1.344583	2.703755
H	3.836374	1.071046	2.470179
H	0.067525	1.322165	0.471753
H	2.845233	4.282342	-0.922973
H	-1.734363	2.446908	-0.749425
H	1.013066	5.432197	-2.113463
H	-1.287324	4.509653	-2.044789

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	1.335530
O1	C14	1.431337
O2	C10	1.208390
O3	C18	1.364348
O3	C21	1.368138
C4	C5	1.494212
C4	C8	1.509383
C4	C6	1.517278
C4	C7	1.510653
C5	H27	1.084466
C5	C6	1.527979
C5	C9	1.475016
C6	H28	1.084257
C6	C10	1.472897
C7	H29	1.089327
C7	H30	1.091822
C7	H31	1.091643
C8	H34	1.091909
C8	H32	1.091642
C8	H33	1.087098
C9	H35	1.086027
C9	C11	1.338427
C11	C13	1.498675
C11	C12	1.499587
C12	H38	1.093109
C12	H37	1.090072
C12	H36	1.093746
C13	H39	1.088171
C13	H40	1.093481
C13	H41	1.092871
C14	C15	1.503585
C14	H43	1.091257
C14	H42	1.089841
C15	C17	1.387991
C15	C16	1.392117
C16	H44	1.083206
C16	C18	1.387053
C17	H45	1.082840
C17	C19	1.388641
C18	C20	1.390570
C19	H46	1.082334
C19	C20	1.384591
C20	H47	1.082881
C21	C22	1.390649
C21	C23	1.388381
C22	C24	1.387570
C22	H48	1.083301
C23	H49	1.082938
C23	C25	1.387307
C24	C26	1.388317
C24	H50	1.082138
C25	H51	1.082404
C25	C26	1.387465
C26	H52	1.082025

Solvation input


CPCM Dielectric	-0.02421779Eh
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	-1117.86890177	Eh
Nuclear Repulsion	2343.74388473	Eh
Electronic Energy	-3461.61278650	Eh
One Electron Energy	-6176.99170516	Eh
Two Electron Energy	2715.37891866	Eh
Potential Energy	-2230.67664366	Eh
Kinetic Energy	1112.80774188	Eh
Virial Ratio	2.00454810
Dispersion correction	-0.027798452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.54920	24.87267	-0.67653
y	-3.20247	3.56606	0.36359
z	2.56104	-3.32548	-0.76444
μ [Debye]			2.75438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86890177	Eh
Final Single Point Energy	-1117.89670023
CPCM Dielectric	-0.02421779	Eh
Nuclear Repulsion	2343.74388473	Eh
Dispersion correction	-0.027798452	Eh

Report data

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