Phenothrin_RS_CONF74_octanol

Title:	Phenothrin_RS_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462308
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_CONF74_octanol
O	-1.101143	-0.011403	2.044526
O	-2.714929	1.245513	1.142932
O	3.609174	0.861949	-0.378090
C	-4.111221	-1.414289	0.371817
C	-3.108478	-1.180040	-0.702717
C	-2.678622	-1.122499	0.772832
C	-4.543266	-2.844288	0.601900
C	-5.223750	-0.426052	0.623323
C	-3.109791	0.027495	-1.561341
C	-2.211961	0.161683	1.319001
C	-2.022699	0.485278	-2.187780
C	-2.071111	1.695798	-3.065524
C	-0.678948	-0.168273	-2.019472
C	-0.385161	1.157264	2.469742
C	0.467777	1.678503	1.347264
C	1.643284	1.004396	1.024910
C	0.081942	2.787399	0.601833
C	2.414630	1.433587	-0.046529
C	0.865984	3.212494	-0.461913
C	2.026029	2.534387	-0.799246
C	3.819204	-0.481463	-0.236173
C	5.073822	-0.875096	0.208383
C	2.861929	-1.427568	-0.582650
C	5.372987	-2.226461	0.303300
C	3.171159	-2.775406	-0.469916
C	4.423139	-3.182448	-0.028836
H	-2.730183	-2.075759	-1.190480
H	-2.108413	-1.978169	1.115647
H	-4.888945	-2.990560	1.627348
H	-3.732009	-3.550840	0.420437
H	-5.366078	-3.107847	-0.065946
H	-4.963945	0.604426	0.400388
H	-5.544031	-0.467582	1.666217
H	-6.086931	-0.688126	0.007781
H	-4.052740	0.547551	-1.698817
H	-1.738778	1.461490	-4.080514
H	-1.395929	2.471446	-2.692637
H	-3.072405	2.122293	-3.127525
H	-0.702505	-1.226298	-2.291456
H	-0.338105	-0.119676	-0.982081
H	0.081723	0.309200	-2.636816
H	0.231721	0.817763	3.301003
H	-1.065527	1.922063	2.845802
H	1.953073	0.154251	1.622098
H	-0.824769	3.322234	0.851788
H	0.568366	4.077386	-1.040504
H	2.636065	2.861688	-1.631889
H	5.811734	-0.126746	0.469604
H	1.885938	-1.125807	-0.941780
H	6.353851	-2.529709	0.646266
H	2.424467	-3.511656	-0.738230
H	4.657196	-4.235739	0.052104

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	1.338007
O1	C14	1.434999
O2	C10	1.207752
O3	C18	1.365151
O3	C21	1.367117
C4	C5	1.488284
C4	C7	1.511456
C4	C6	1.516013
C4	C8	1.509168
C5	H27	1.087811
C5	C6	1.537964
C5	C9	1.481681
C6	H28	1.083896
C6	C10	1.471461
C7	H30	1.091001
C7	H29	1.091986
C7	H31	1.092017
C8	H33	1.091757
C8	H34	1.092088
C8	H32	1.085856
C9	C11	1.335575
C9	H35	1.085592
C11	C13	1.503703
C11	C12	1.496040
C12	H38	1.090106
C12	H37	1.093867
C12	H36	1.093412
C13	H40	1.093031
C13	H41	1.089823
C13	H39	1.092679
C14	H42	1.089403
C14	C15	1.503047
C14	H43	1.090521
C15	C16	1.392892
C15	C17	1.390750
C16	H44	1.084135
C16	C18	1.388222
C17	C19	1.388158
C17	H45	1.081966
C18	C20	1.389012
C19	C20	1.385398
C19	H46	1.082304
C20	H47	1.082850
C21	C23	1.389797
C21	C22	1.388036
C22	C24	1.387334
C22	H48	1.082949
C23	C25	1.387443
C23	H49	1.082863
C24	C26	1.387961
C24	H50	1.082441
C25	C26	1.388412
C25	H51	1.082407
C26	H52	1.082015

Solvation input


CPCM Dielectric	-0.02476227Eh
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	-1117.86492862	Eh
Nuclear Repulsion	2334.78082339	Eh
Electronic Energy	-3452.64575201	Eh
One Electron Energy	-6159.29131553	Eh
Two Electron Energy	2706.64556352	Eh
Potential Energy	-2230.66444403	Eh
Kinetic Energy	1112.79951541	Eh
Virial Ratio	2.00455195
Dispersion correction	-0.028884387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.61145	20.90342	0.29197
y	-6.80755	5.73150	-1.07604
z	-8.00700	8.03287	0.02587
μ [Debye]			2.83475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86492862	Eh
Final Single Point Energy	-1117.89381301
CPCM Dielectric	-0.02476227	Eh
Nuclear Repulsion	2334.78082339	Eh
Dispersion correction	-0.028884387	Eh

Report data

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