Phenothrin_RR_CONF511_octanol

Title:	Phenothrin_RR_CONF511_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410535
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_CONF511_octanol
O	0.432292	-1.724349	-1.310292
O	-0.082764	-2.881305	0.531055
O	3.375967	2.312396	0.399480
C	-2.985972	-2.544874	-0.679651
C	-2.792299	-1.646421	0.505004
C	-1.773335	-1.629869	-0.612252
C	-4.026045	-2.183252	-1.711948
C	-2.835920	-4.033423	-0.486171
C	-3.625129	-0.444973	0.738086
C	-0.414652	-2.154281	-0.375031
C	-4.445154	-0.249271	1.775301
C	-5.224400	1.023807	1.911504
C	-4.673027	-1.243452	2.873135
C	1.817447	-2.070910	-1.174747
C	2.487523	-1.211140	-0.141080
C	2.610025	0.155617	-0.379161
C	2.963595	-1.752405	1.045956
C	3.189392	0.972970	0.580529
C	3.560547	-0.927593	1.990134
C	3.666700	0.435367	1.770298
C	2.520916	3.036747	-0.387045
C	3.085300	3.913855	-1.301709
C	1.141071	2.955919	-0.238836
C	2.260600	4.720602	-2.073682
C	0.328791	3.758456	-1.026274
C	0.881041	4.642822	-1.944595
H	-2.459189	-2.164800	1.398734
H	-1.812960	-0.780174	-1.285906
H	-4.080501	-1.111547	-1.901412
H	-5.015933	-2.511916	-1.387696
H	-3.810444	-2.674688	-2.662967
H	-2.166361	-4.295619	0.330384
H	-2.464459	-4.514115	-1.394020
H	-3.809979	-4.472597	-0.260125
H	-3.552939	0.342938	-0.006844
H	-6.300599	0.828502	1.910739
H	-5.010146	1.728017	1.107055
H	-5.003267	1.520438	2.860612
H	-4.369760	-0.832090	3.841347
H	-4.142928	-2.184735	2.729116
H	-5.738297	-1.476988	2.959945
H	2.240864	-1.891073	-2.162473
H	1.934349	-3.131563	-0.948086
H	2.257086	0.570212	-1.316395
H	2.869229	-2.814155	1.234597
H	3.933400	-1.346708	2.915669
H	4.121349	1.082042	2.510462
H	4.162245	3.968263	-1.403054
H	0.699720	2.279444	0.483000
H	2.703495	5.407165	-2.783975
H	-0.745952	3.694840	-0.912933
H	0.240290	5.268575	-2.551948

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	C14	1.434270
O1	C10	1.332992
O2	C10	1.208183
O3	C18	1.364423
O3	C21	1.369094
C4	C8	1.508552
C4	C6	1.520613
C4	C7	1.509357
C4	C5	1.499378
C5	H27	1.085556
C5	C6	1.512224
C5	C9	1.480341
C6	C10	1.475568
C6	H28	1.085063
C7	H30	1.092263
C7	H31	1.091985
C7	H29	1.089685
C8	H34	1.092136
C8	H32	1.088034
C8	H33	1.092354
C9	C11	1.336621
C9	H35	1.086709
C11	C13	1.498520
C11	C12	1.498834
C12	H38	1.093777
C12	H36	1.093777
C12	H37	1.090392
C13	H41	1.094018
C13	H39	1.094817
C13	H40	1.089844
C14	C15	1.502223
C14	H42	1.089599
C14	H43	1.090883
C15	C17	1.388764
C15	C16	1.392736
C16	C18	1.387349
C16	H44	1.083911
C17	C19	1.388574
C17	H45	1.082499
C18	C20	1.390104
C19	C20	1.384650
C19	H46	1.082262
C20	H47	1.082930
C21	C23	1.390134
C21	C22	1.387248
C22	H48	1.083070
C22	C24	1.388133
C23	C25	1.387056
C23	H49	1.083262
C24	H50	1.082608
C24	C26	1.387767
C25	C26	1.389387
C25	H51	1.082574
C26	H52	1.082130

Solvation input


CPCM Dielectric	-0.02495893Eh
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	-1117.87016237	Eh
Nuclear Repulsion	2229.51732150	Eh
Electronic Energy	-3347.38748387	Eh
One Electron Energy	-5948.70091585	Eh
Two Electron Energy	2601.31343198	Eh
Potential Energy	-2230.66377509	Eh
Kinetic Energy	1112.79361272	Eh
Virial Ratio	2.00456199
Dispersion correction	-0.023435913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.84433	31.98982	-0.85451
y	-8.68288	9.02327	0.34039
z	2.73451	-3.54976	-0.81525
μ [Debye]			3.12413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87016237	Eh
Final Single Point Energy	-1117.89359829
CPCM Dielectric	-0.02495893	Eh
Nuclear Repulsion	2229.5173215	Eh
Dispersion correction	-0.023435913	Eh

Report data

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