Phenothrin_RS_CONF219_octanol

Title:	Phenothrin_RS_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462176
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_CONF219_octanol
O	-1.312992	1.177162	-1.337505
O	-1.355101	1.317942	0.887531
O	3.796031	0.755826	-1.373829
C	-1.605465	-1.792010	0.791144
C	-3.029577	-1.336558	0.712875
C	-1.980694	-0.726042	-0.220763
C	-1.282311	-3.139834	0.190134
C	-0.756370	-1.473191	1.997008
C	-3.695092	-0.572755	1.783818
C	-1.528118	0.671483	-0.117648
C	-4.960116	-0.733206	2.191481
C	-5.506110	0.097803	3.314818
C	-5.944186	-1.707628	1.618014
C	-0.797428	2.503158	-1.418747
C	0.646767	2.591386	-1.008637
C	1.539461	1.582036	-1.351940
C	1.107688	3.718162	-0.336604
C	2.880272	1.707207	-1.014571
C	2.453815	3.839914	-0.024623
C	3.348667	2.833542	-0.354035
C	3.507984	-0.564895	-1.156188
C	2.987240	-1.008393	0.053910
C	3.810162	-1.463325	-2.169401
C	2.773395	-2.366317	0.241680
C	3.594820	-2.819310	-1.965695
C	3.073969	-3.276737	-0.763418
H	-3.680280	-2.014818	0.173066
H	-2.045303	-1.075827	-1.244502
H	-1.424399	-3.933540	0.926611
H	-0.243195	-3.178969	-0.144628
H	-1.915899	-3.367604	-0.668235
H	-1.029240	-0.556222	2.510359
H	0.295702	-1.393823	1.716431
H	-0.839659	-2.287521	2.719651
H	-3.104549	0.176540	2.296968
H	-6.393137	0.653903	2.999072
H	-4.777204	0.814969	3.692361
H	-5.821244	-0.532419	4.151164
H	-6.796410	-1.179425	1.182338
H	-6.351901	-2.346926	2.405208
H	-5.533585	-2.358613	0.849399
H	-1.408592	3.197863	-0.838709
H	-0.905343	2.773355	-2.470076
H	1.197247	0.704163	-1.887913
H	0.414361	4.502151	-0.057994
H	2.809177	4.718882	0.497439
H	4.398185	2.917793	-0.101780
H	2.760487	-0.307830	0.848360
H	4.214215	-1.103107	-3.107253
H	2.376611	-2.713721	1.186995
H	3.831089	-3.519100	-2.756913
H	2.906977	-4.334495	-0.607846

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	1.425016
O1	C10	1.337924
O2	C10	1.207572
O3	C21	1.369176
O3	C18	1.368505
C4	C6	1.516918
C4	C7	1.510719
C4	C5	1.497217
C4	C8	1.508879
C5	C6	1.531197
C5	H27	1.083903
C5	C9	1.474186
C6	C10	1.472594
C6	H28	1.083774
C7	H31	1.090922
C7	H29	1.092042
C7	H30	1.092410
C8	H33	1.091732
C8	H34	1.091917
C8	H32	1.085735
C9	H35	1.083285
C9	C11	1.338738
C11	C13	1.498918
C11	C12	1.500190
C12	H37	1.090032
C12	H36	1.093508
C12	H38	1.093601
C13	H41	1.087724
C13	H39	1.093205
C13	H40	1.092981
C14	C15	1.503886
C14	H43	1.090846
C14	H42	1.092053
C15	C17	1.390576
C15	C16	1.390520
C16	C18	1.388258
C16	H44	1.083992
C17	H45	1.083035
C17	C19	1.387160
C18	C20	1.387203
C19	H46	1.082320
C19	C20	1.386383
C20	H47	1.082691
C21	C23	1.387476
C21	C22	1.390037
C22	C24	1.387424
C22	H48	1.083216
C23	H49	1.082858
C23	C25	1.388007
C24	H50	1.082473
C24	C26	1.389040
C25	C26	1.387802
C25	H51	1.082384
C26	H52	1.082100

Solvation input


CPCM Dielectric	-0.02553150Eh
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	-1117.86703414	Eh
Nuclear Repulsion	2290.05247468	Eh
Electronic Energy	-3407.91950882	Eh
One Electron Energy	-6069.97129717	Eh
Two Electron Energy	2662.05178835	Eh
Potential Energy	-2230.66727322	Eh
Kinetic Energy	1112.80023908	Eh
Virial Ratio	2.00455319
Dispersion correction	-0.026000531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26683	24.50490	-0.76193
y	-14.36570	13.55748	-0.80822
z	13.56074	-14.02862	-0.46788
μ [Debye]			3.06355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86703414	Eh
Final Single Point Energy	-1117.89303467
CPCM Dielectric	-0.0255315	Eh
Nuclear Repulsion	2290.05247468	Eh
Dispersion correction	-0.026000531	Eh

Report data

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