Phenothrin_RS_CONF475_octanol

Title:	Phenothrin_RS_CONF475_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410098
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_CONF475_octanol
O	-2.225027	1.599507	-1.588022
O	-2.293615	-0.628913	-1.523301
O	3.246222	-0.747022	-1.313910
C	-4.999540	-0.394234	-0.059457
C	-4.114140	0.230849	0.978556
C	-4.033471	0.676576	-0.491987
C	-6.447152	0.041946	-0.047749
C	-4.840531	-1.843839	-0.452588
C	-2.988641	-0.473269	1.619192
C	-2.791291	0.435526	-1.248876
C	-2.530860	-0.270932	2.860841
C	-1.350115	-1.044482	3.368188
C	-3.087626	0.717678	3.841215
C	-0.926293	1.543667	-2.172268
C	0.124032	1.090719	-1.193598
C	1.224409	0.384040	-1.661002
C	0.036127	1.405376	0.159407
C	2.223247	-0.014691	-0.782931
C	1.030852	0.985175	1.029478
C	2.128944	0.270948	0.573199
C	4.505115	-0.658683	-0.783728
C	5.199485	-1.842868	-0.584463
C	5.100235	0.567258	-0.510163
C	6.502468	-1.798496	-0.107966
C	6.398538	0.595980	-0.023199
C	7.105140	-0.582254	0.180724
H	-4.602031	0.973465	1.599091
H	-4.462449	1.655464	-0.676285
H	-7.023308	-0.554243	0.662825
H	-6.901468	-0.085534	-1.032817
H	-6.557827	1.090232	0.234051
H	-5.495358	-2.454917	0.171911
H	-3.833471	-2.233553	-0.344016
H	-5.144469	-1.997857	-1.489637
H	-2.472028	-1.216790	1.022399
H	-1.623868	-1.664139	4.226782
H	-0.561392	-0.371776	3.716355
H	-0.922500	-1.695965	2.605906
H	-2.386599	1.545412	3.992214
H	-3.225936	0.251087	4.820706
H	-4.043870	1.148224	3.546098
H	-0.727206	2.565949	-2.496614
H	-0.924898	0.912412	-3.063602
H	1.305264	0.129096	-2.711683
H	-0.803867	1.968664	0.544866
H	0.953182	1.216063	2.084152
H	2.888948	-0.058802	1.269778
H	4.724347	-2.790633	-0.805457
H	4.562473	1.492349	-0.677501
H	7.043877	-2.723475	0.043771
H	6.861850	1.550685	0.190499
H	8.119320	-0.551282	0.556537

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	1.338106
O1	C14	1.425192
O2	C10	1.206657
O3	C21	1.368835
O3	C18	1.365549
C4	C7	1.511943
C4	C8	1.510361
C4	C5	1.500711
C4	C6	1.505658
C5	H27	1.083780
C5	C6	1.538726
C5	C9	1.474091
C6	C10	1.474448
C6	H28	1.084532
C7	H31	1.091130
C7	H30	1.092251
C7	H29	1.091931
C8	H32	1.091885
C8	H33	1.085281
C8	H34	1.091591
C9	H35	1.084377
C9	C11	1.338729
C11	C12	1.499980
C11	C13	1.499490
C12	H36	1.093663
C12	H37	1.093544
C12	H38	1.090119
C13	H40	1.093727
C13	H39	1.095164
C13	H41	1.089434
C14	H43	1.092228
C14	C15	1.505370
C14	H42	1.090824
C15	C17	1.391890
C15	C16	1.388773
C16	H44	1.084188
C16	C18	1.388406
C17	C19	1.386748
C17	H45	1.082341
C18	C20	1.389090
C19	C20	1.387125
C19	H46	1.082441
C20	H47	1.082388
C21	C22	1.387137
C21	C23	1.389941
C22	H48	1.082983
C22	C24	1.388086
C23	H49	1.083044
C23	C25	1.386921
C24	H50	1.082467
C24	C26	1.387732
C25	H51	1.082491
C25	C26	1.388923
C26	H52	1.082015

Solvation input


CPCM Dielectric	-0.02654941Eh
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	-1117.86609992	Eh
Nuclear Repulsion	2237.38429205	Eh
Electronic Energy	-3355.25039197	Eh
One Electron Energy	-5964.86299939	Eh
Two Electron Energy	2609.61260742	Eh
Potential Energy	-2230.65487089	Eh
Kinetic Energy	1112.78877096	Eh
Virial Ratio	2.00456271
Dispersion correction	-0.025611777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.42166	23.27936	-0.14230
y	-1.91340	3.11345	1.20005
z	16.72381	-15.75075	0.97306
μ [Debye]			3.94366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86609992	Eh
Final Single Point Energy	-1117.8917117
CPCM Dielectric	-0.02654941	Eh
Nuclear Repulsion	2237.38429205	Eh
Dispersion correction	-0.025611777	Eh

Report data

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