Phenothrin_RS_CONF377_water

Title:	Phenothrin_RS_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462430
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_CONF377_water
O	-2.146571	2.392490	-0.164075
O	-2.614916	0.880775	-1.737037
O	2.075154	-0.261497	0.403808
C	-4.502075	-0.481605	0.301928
C	-3.222968	-0.642766	1.073106
C	-3.599082	0.712135	0.458567
C	-5.772131	-0.415190	1.119002
C	-4.700780	-1.192918	-1.015323
C	-2.070192	-1.416237	0.573608
C	-2.767018	1.294196	-0.611217
C	-1.314935	-2.254343	1.293612
C	-0.160036	-2.972727	0.663282
C	-1.513797	-2.569180	2.745073
C	-1.212949	3.021696	-1.039270
C	0.005200	2.179231	-1.301167
C	0.526840	1.346350	-0.317273
C	0.643522	2.269135	-2.532384
C	1.664262	0.597270	-0.580179
C	1.792243	1.530006	-2.775151
C	2.310152	0.683194	-1.807442
C	3.415505	-0.483771	0.597659
C	3.833755	-1.798029	0.742852
C	4.316853	0.567817	0.707967
C	5.170332	-2.060939	1.010873
C	5.651043	0.289707	0.966375
C	6.083793	-1.021675	1.118637
H	-3.342896	-0.644977	2.150202
H	-3.913169	1.447275	1.191172
H	-6.553759	0.123903	0.580163
H	-5.616864	0.089767	2.073332
H	-6.145720	-1.418854	1.330055
H	-5.182428	-2.153998	-0.826502
H	-3.783347	-1.394938	-1.559670
H	-5.360984	-0.622155	-1.670140
H	-1.806439	-1.290970	-0.471398
H	-0.327078	-4.053120	0.668868
H	0.760587	-2.804489	1.227265
H	0.009228	-2.662180	-0.367450
H	-2.438987	-2.178327	3.163683
H	-0.685544	-2.174432	3.340047
H	-1.513115	-3.650716	2.901273
H	-0.933384	3.940970	-0.524029
H	-1.691932	3.305569	-1.978475
H	0.053466	1.260329	0.653551
H	0.238058	2.910643	-3.304882
H	2.282544	1.596524	-3.737364
H	3.193037	0.093017	-2.016345
H	3.117714	-2.605607	0.653112
H	3.984284	1.592880	0.601452
H	5.496914	-3.085890	1.127626
H	6.354649	1.106952	1.055606
H	7.125205	-1.230563	1.323453

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	1.338335
O1	C14	1.426014
O2	C10	1.208934
O3	C21	1.372416
O3	C18	1.369140
C4	C6	1.504974
C4	C7	1.511643
C4	C5	1.502266
C4	C8	1.510166
C5	C9	1.475347
C5	H27	1.083754
C5	C6	1.534561
C6	H28	1.084339
C6	C10	1.474979
C7	H30	1.090796
C7	H29	1.091747
C7	H31	1.091537
C8	H34	1.091066
C8	H33	1.085730
C8	H32	1.091473
C9	C11	1.338372
C9	H35	1.085032
C11	C13	1.498468
C11	C12	1.499061
C12	H36	1.093244
C12	H38	1.089724
C12	H37	1.092670
C13	H40	1.093537
C13	H41	1.092758
C13	H39	1.088107
C14	H43	1.091840
C14	H42	1.090273
C14	C15	1.504069
C15	C17	1.389760
C15	C16	1.390628
C16	C18	1.387072
C16	H44	1.083504
C17	C19	1.387374
C17	H45	1.082907
C18	C20	1.389508
C19	H46	1.081977
C19	C20	1.386283
C20	H47	1.082329
C21	C22	1.386827
C21	C23	1.389400
C22	C24	1.388307
C22	H48	1.083028
C23	C25	1.387149
C23	H49	1.082914
C24	H50	1.082040
C24	C26	1.387838
C25	H51	1.082087
C25	C26	1.389309
C26	H52	1.081722

Solvation input


CPCM Dielectric	-0.03200594Eh
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	-1117.85277491	Eh
Nuclear Repulsion	2297.71216796	Eh
Electronic Energy	-3415.56494287	Eh
One Electron Energy	-6085.98166609	Eh
Two Electron Energy	2670.41672322	Eh
Potential Energy	-2230.65033292	Eh
Kinetic Energy	1112.79755801	Eh
Virial Ratio	2.00454280
Dispersion correction	-0.026686510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.35299	15.85391	0.50092
y	-13.54205	13.92450	0.38245
z	7.06407	-6.19732	0.86674
μ [Debye]			2.72392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85277491	Eh
Final Single Point Energy	-1117.87946142
CPCM Dielectric	-0.03200594	Eh
Nuclear Repulsion	2297.71216796	Eh
Dispersion correction	-0.026686510	Eh

Report data

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