Phenothrin_RS_CONF293_octanol

Title:	Phenothrin_RS_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416969
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_CONF293_octanol
O	-1.075884	0.867538	-1.515144
O	-1.663956	1.534034	0.530623
O	4.048152	0.675678	-0.654667
C	-1.791526	-1.533926	1.118832
C	-3.190814	-1.181334	0.720287
C	-2.017708	-0.743677	-0.158437
C	-1.361390	-2.966599	0.911490
C	-1.145427	-0.903126	2.326800
C	-4.035278	-0.232843	1.469373
C	-1.592364	0.659643	-0.299854
C	-5.347591	-0.363222	1.698833
C	-6.087408	0.678228	2.485079
C	-6.208238	-1.494395	1.223312
C	-0.500812	2.150856	-1.776154
C	0.798363	2.336359	-1.043913
C	1.805111	1.386512	-1.191792
C	1.007694	3.445534	-0.235210
C	3.006704	1.547909	-0.517585
C	2.222158	3.606775	0.417527
C	3.222956	2.657757	0.289982
C	3.813642	-0.658823	-0.849709
C	4.559433	-1.299984	-1.827949
C	2.916853	-1.370260	-0.060987
C	4.411970	-2.667556	-2.013029
C	2.772675	-2.734684	-0.263941
C	3.516958	-3.389736	-1.236682
H	-3.734591	-1.998745	0.260385
H	-1.905455	-1.316775	-1.071347
H	-1.633297	-3.577815	1.774665
H	-0.278425	-3.035895	0.785370
H	-1.826343	-3.411394	0.030591
H	-1.486183	0.104324	2.545006
H	-0.060631	-0.865795	2.205002
H	-1.353044	-1.514460	3.207403
H	-3.550229	0.644732	1.878361
H	-6.916821	1.091894	1.904622
H	-5.444074	1.505075	2.786287
H	-6.529370	0.249410	3.388758
H	-6.757855	-1.933523	2.059886
H	-5.660753	-2.298180	0.735316
H	-6.962551	-1.133395	0.518671
H	-1.203939	2.951028	-1.537756
H	-0.340115	2.162049	-2.854300
H	1.649624	0.529736	-1.837257
H	0.222637	4.181051	-0.111819
H	2.385768	4.470525	1.048832
H	4.166779	2.774029	0.807819
H	5.254860	-0.732736	-2.434056
H	2.339486	-0.872463	0.708700
H	4.997460	-3.166222	-2.774725
H	2.076369	-3.289908	0.351685
H	3.400969	-4.455139	-1.386061

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	1.430293
O1	C10	1.336750
O2	C10	1.208047
O3	C21	1.368915
O3	C18	1.365354
C4	C6	1.518904
C4	C7	1.510152
C4	C8	1.508158
C4	C5	1.497052
C5	C6	1.529666
C5	H27	1.084142
C5	C9	1.474410
C6	C10	1.473168
C6	H28	1.083719
C7	H29	1.092057
C7	H31	1.090874
C7	H30	1.092484
C8	H34	1.091923
C8	H32	1.085672
C8	H33	1.092250
C9	H35	1.082904
C9	C11	1.338587
C11	C12	1.500043
C11	C13	1.498795
C12	H37	1.090083
C12	H36	1.093607
C12	H38	1.093550
C13	H39	1.093055
C13	H41	1.093539
C13	H40	1.088095
C14	H43	1.090114
C14	C15	1.502812
C14	H42	1.091557
C15	C17	1.388557
C15	C16	1.391984
C16	C18	1.387238
C16	H44	1.083913
C17	H45	1.082832
C17	C19	1.388160
C18	C20	1.389493
C19	H46	1.082302
C19	C20	1.385099
C20	H47	1.082809
C21	C22	1.387172
C21	C23	1.390128
C22	H48	1.082938
C22	C24	1.387895
C23	C25	1.386950
C23	H49	1.083316
C24	C26	1.387554
C24	H50	1.082426
C25	H51	1.082641
C25	C26	1.388984
C26	H52	1.082059

Solvation input


CPCM Dielectric	-0.02571060Eh
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	-1117.86714667	Eh
Nuclear Repulsion	2271.31651957	Eh
Electronic Energy	-3389.18366625	Eh
One Electron Energy	-6032.36891131	Eh
Two Electron Energy	2643.18524507	Eh
Potential Energy	-2230.67329540	Eh
Kinetic Energy	1112.80614873	Eh
Virial Ratio	2.00454796
Dispersion correction	-0.025183530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.38882	26.89850	-0.49032
y	-12.04505	10.97926	-1.06580
z	12.08482	-12.63027	-0.54545
μ [Debye]			3.28851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86714667	Eh
Final Single Point Energy	-1117.8923302
CPCM Dielectric	-0.0257106	Eh
Nuclear Repulsion	2271.31651957	Eh
Dispersion correction	-0.025183530	Eh

Report data

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