Phenothrin_RR_CONF47_octanol

Title:	Phenothrin_RR_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461816
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_RR_CONF47_octanol
O	0.649811	-2.082370	-1.469780
O	0.166592	-2.809975	0.586266
O	2.747490	2.210301	0.451528
C	-2.801483	-2.584134	-0.428556
C	-2.447474	-1.374007	0.376458
C	-1.538909	-1.812216	-0.767288
C	-3.900287	-2.506208	-1.462039
C	-2.729152	-3.934689	0.241575
C	-3.179357	-0.097308	0.282573
C	-0.184927	-2.299162	-0.450766
C	-3.306265	0.822682	1.246402
C	-4.117195	2.062154	1.013937
C	-2.687927	0.732789	2.609131
C	2.038395	-2.351322	-1.254188
C	2.645301	-1.391343	-0.269072
C	2.404642	-0.026842	-0.406237
C	3.438922	-1.854008	0.771346
C	2.930912	0.860809	0.521457
C	3.991095	-0.952186	1.671194
C	3.732389	0.403373	1.561534
C	1.660641	2.749750	-0.182065
C	1.895018	3.825046	-1.026696
C	0.365826	2.299229	0.050366
C	0.825043	4.456150	-1.645414
C	-0.692290	2.929476	-0.587941
C	-0.470868	4.007540	-1.435199
H	-2.044421	-1.609971	1.355204
H	-1.602286	-1.220961	-1.673968
H	-4.880996	-2.598752	-0.990839
H	-3.801022	-3.322861	-2.179978
H	-3.889787	-1.576621	-2.029774
H	-2.463369	-4.715729	-0.473883
H	-3.708799	-4.188127	0.652430
H	-2.015142	-3.972636	1.061184
H	-3.666915	0.106693	-0.666027
H	-4.531567	2.102552	0.006353
H	-3.517223	2.962915	1.169692
H	-4.949678	2.124181	1.720886
H	-2.002740	-0.104036	2.728820
H	-3.459089	0.645099	3.379205
H	-2.132381	1.646789	2.833721
H	2.491738	-2.235349	-2.239118
H	2.191410	-3.385274	-0.938457
H	1.802922	0.334025	-1.231604
H	3.619588	-2.915602	0.885244
H	4.611291	-1.309990	2.482840
H	4.145516	1.105210	2.275179
H	2.908591	4.167892	-1.193467
H	0.175911	1.467594	0.718340
H	1.011436	5.296578	-2.301479
H	-1.699233	2.571518	-0.416589
H	-1.303628	4.494162	-1.925734

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	1.334982
O1	C14	1.430727
O2	C10	1.208276
O3	C18	1.363694
O3	C21	1.368827
C4	C5	1.495920
C4	C8	1.509406
C4	C6	1.518121
C4	C7	1.510473
C5	H27	1.084470
C5	C6	1.525016
C5	C9	1.474594
C6	H28	1.084282
C6	C10	1.473285
C7	H30	1.091885
C7	H31	1.089296
C7	H29	1.091963
C8	H32	1.092037
C8	H33	1.092127
C8	H34	1.087662
C9	H35	1.085896
C9	C11	1.338452
C11	C13	1.499151
C11	C12	1.499313
C12	H37	1.093433
C12	H36	1.090212
C12	H38	1.093916
C13	H39	1.088156
C13	H41	1.092917
C13	H40	1.093341
C14	C15	1.503445
C14	H43	1.091859
C14	H42	1.090439
C15	C17	1.387935
C15	C16	1.392334
C16	H44	1.083292
C16	C18	1.387624
C17	H45	1.082864
C17	C19	1.388490
C18	C20	1.390458
C19	H46	1.082329
C19	C20	1.384375
C20	H47	1.082838
C21	C23	1.390518
C21	C22	1.387298
C22	H48	1.082906
C22	C24	1.387786
C23	C25	1.387176
C23	H49	1.083455
C24	H50	1.082351
C24	C26	1.387381
C25	C26	1.388919
C25	H51	1.082326
C26	H52	1.082088

Solvation input


CPCM Dielectric	-0.02494635Eh
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	-1117.86972178	Eh
Nuclear Repulsion	2324.73169651	Eh
Electronic Energy	-3442.60141829	Eh
One Electron Energy	-6139.06069206	Eh
Two Electron Energy	2696.45927377	Eh
Potential Energy	-2230.66901414	Eh
Kinetic Energy	1112.79929236	Eh
Virial Ratio	2.00455646
Dispersion correction	-0.026867568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05796	26.27534	-0.78262
y	-3.95381	4.20347	0.24966
z	2.72574	-3.56610	-0.84036
μ [Debye]			2.98704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86972178	Eh
Final Single Point Energy	-1117.89658935
CPCM Dielectric	-0.02494635	Eh
Nuclear Repulsion	2324.73169651	Eh
Dispersion correction	-0.026867568	Eh

Report data

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