Phenothrin_RS_CONF207_octanol

Title:	Phenothrin_RS_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410189
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_CONF207_octanol
O	-0.869789	-1.262520	1.624487
O	-2.470179	0.275375	1.875308
O	3.456873	1.146889	-0.322785
C	-4.147530	-1.433084	-0.088677
C	-3.316868	-0.549006	-0.951003
C	-2.649752	-1.381294	0.152082
C	-4.631591	-2.728603	-0.698640
C	-5.127930	-0.862859	0.906909
C	-3.366372	0.932558	-0.878836
C	-2.034302	-0.690959	1.296682
C	-2.341175	1.734406	-1.176843
C	-2.450382	3.223530	-1.065354
C	-0.993963	1.222091	-1.585036
C	-0.063859	-0.610293	2.615637
C	0.680758	0.546834	2.011460
C	1.725088	0.281827	1.128049
C	0.326244	1.860780	2.287912
C	2.403081	1.330672	0.523767
C	1.018237	2.903185	1.684121
C	2.050461	2.647888	0.797498
C	3.610312	-0.061097	-0.956516
C	4.745566	-0.807276	-0.684205
C	2.673428	-0.497698	-1.884171
C	4.948276	-2.005611	-1.356015
C	2.882805	-1.700552	-2.541735
C	4.017668	-2.458272	-2.280021
H	-3.099180	-0.946805	-1.939343
H	-2.092295	-2.243863	-0.194417
H	-3.934795	-3.118226	-1.442362
H	-5.594313	-2.582254	-1.193058
H	-4.764695	-3.496483	0.066140
H	-5.261292	-1.547942	1.746553
H	-6.101902	-0.743205	0.427700
H	-4.842236	0.102999	1.312265
H	-4.303279	1.383518	-0.565106
H	-2.269084	3.709176	-2.027939
H	-1.696197	3.614816	-0.376310
H	-3.429266	3.540277	-0.705236
H	-0.582602	1.816213	-2.404339
H	-1.008137	0.179890	-1.901341
H	-0.283892	1.305493	-0.756252
H	0.627854	-1.379435	2.957508
H	-0.666835	-0.297989	3.469197
H	2.005271	-0.745894	0.928599
H	-0.484328	2.073409	2.972495
H	0.744145	3.928235	1.898244
H	2.584753	3.460900	0.321761
H	5.466192	-0.451286	0.041357
H	1.792541	0.097117	-2.094497
H	5.835499	-2.589649	-1.148102
H	2.154969	-2.044312	-3.265451
H	4.176122	-3.395168	-2.797862

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	1.337994
O1	C14	1.434330
O2	C10	1.207724
O3	C21	1.372730
O3	C18	1.364150
C4	C5	1.488355
C4	C7	1.511535
C4	C6	1.517889
C4	C8	1.509149
C5	C9	1.484146
C5	H27	1.087404
C5	C6	1.534452
C6	C10	1.471547
C6	H28	1.083903
C7	H31	1.091900
C7	H29	1.091079
C7	H30	1.092108
C8	H33	1.092053
C8	H32	1.091845
C8	H34	1.085733
C9	C11	1.335214
C9	H35	1.086088
C11	C12	1.497280
C11	C13	1.498021
C12	H38	1.090058
C12	H36	1.093294
C12	H37	1.093929
C13	H39	1.092454
C13	H40	1.089235
C13	H41	1.094550
C14	H42	1.089460
C14	C15	1.502806
C14	H43	1.090724
C15	C16	1.393294
C15	C17	1.388726
C16	C18	1.387410
C16	H44	1.083740
C17	H45	1.082078
C17	C19	1.389254
C18	C20	1.390801
C19	H46	1.082452
C19	C20	1.384472
C20	H47	1.082951
C21	C22	1.385546
C21	C23	1.388854
C22	H48	1.082807
C22	C24	1.388678
C23	C25	1.386754
C23	H49	1.083515
C24	H50	1.082355
C24	C26	1.387343
C25	C26	1.389442
C25	H51	1.082442
C26	H52	1.082147

Solvation input


CPCM Dielectric	-0.02475274Eh
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	-1117.86602561	Eh
Nuclear Repulsion	2338.42356390	Eh
Electronic Energy	-3456.28958952	Eh
One Electron Energy	-6166.78703006	Eh
Two Electron Energy	2710.49744054	Eh
Potential Energy	-2230.67347792	Eh
Kinetic Energy	1112.80745231	Eh
Virial Ratio	2.00454578
Dispersion correction	-0.028667921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.81435	22.10599	0.29164
y	-1.24876	0.21202	-1.03673
z	-6.98866	6.39231	-0.59635
μ [Debye]			3.12911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86602561	Eh
Final Single Point Energy	-1117.89469354
CPCM Dielectric	-0.02475274	Eh
Nuclear Repulsion	2338.4235639	Eh
Dispersion correction	-0.028667921	Eh

Report data

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