Phenothrin_RR_CONF224_octanol

Title:	Phenothrin_RR_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461752
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_CONF224_octanol
O	-0.037370	-2.616268	0.670179
O	-0.405636	-1.939477	-1.427665
O	2.510201	1.631322	1.326502
C	-2.386229	-0.060952	0.251912
C	-3.125886	-1.004362	-0.637624
C	-2.050264	-1.548390	0.269982
C	-3.055730	0.460401	1.499202
C	-1.432406	0.931637	-0.368631
C	-4.549369	-1.363901	-0.401553
C	-0.776835	-2.040594	-0.282920
C	-5.078656	-2.570555	-0.618301
C	-6.530264	-2.844256	-0.369211
C	-4.287051	-3.739685	-1.118009
C	1.303084	-2.968450	0.335687
C	2.156799	-1.757116	0.078441
C	1.951406	-0.586299	0.800884
C	3.163725	-1.802324	-0.877003
C	2.742397	0.524470	0.557080
C	3.964478	-0.689656	-1.096605
C	3.762391	0.482563	-0.385722
C	2.441676	2.870964	0.756863
C	1.952621	3.086489	-0.526712
C	2.835801	3.940522	1.550900
C	1.873407	4.385033	-1.011096
C	2.741064	5.232337	1.055986
C	2.265658	5.461955	-0.228212
H	-2.831666	-0.951869	-1.683893
H	-2.383325	-2.072090	1.159641
H	-2.307807	0.741144	2.243593
H	-3.717348	-0.273706	1.959720
H	-3.648609	1.350985	1.278635
H	-0.644395	1.211839	0.333710
H	-1.971749	1.844092	-0.632276
H	-0.960076	0.562481	-1.277274
H	-5.201668	-0.569459	-0.048802
H	-7.033980	-3.163175	-1.285589
H	-7.055465	-1.970092	0.016032
H	-6.656697	-3.657783	0.350300
H	-4.281702	-4.547705	-0.381137
H	-3.252780	-3.493815	-1.351964
H	-4.742337	-4.153344	-2.021751
H	1.329177	-3.650592	-0.517025
H	1.667942	-3.516028	1.205764
H	1.173429	-0.520924	1.552290
H	3.320780	-2.704351	-1.455489
H	4.752460	-0.731711	-1.837494
H	4.389722	1.346435	-0.566185
H	1.630798	2.260580	-1.148462
H	3.209882	3.758576	2.550802
H	1.493866	4.551188	-2.011234
H	3.048193	6.062459	1.679090
H	2.198314	6.470628	-0.613956

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	1.425740
O1	C10	1.336640
O2	C10	1.207665
O3	C21	1.365978
O3	C18	1.367862
C4	C7	1.508566
C4	C5	1.492779
C4	C8	1.509995
C4	C6	1.525015
C5	C9	1.487045
C5	H27	1.088118
C5	C6	1.508866
C6	H28	1.084751
C6	C10	1.472952
C7	H29	1.091936
C7	H31	1.092381
C7	H30	1.090288
C8	H33	1.092233
C8	H34	1.088579
C8	H32	1.092134
C9	H35	1.086768
C9	C11	1.335342
C11	C13	1.497735
C11	C12	1.498040
C12	H37	1.090143
C12	H38	1.093393
C12	H36	1.093246
C13	H39	1.093575
C13	H40	1.088533
C13	H41	1.093229
C14	C15	1.504106
C14	H43	1.090870
C14	H42	1.092299
C15	C16	1.391015
C15	C17	1.388819
C16	C18	1.385249
C16	H44	1.083574
C17	H45	1.083035
C17	C19	1.388330
C18	C20	1.389611
C19	C20	1.385746
C19	H46	1.082405
C20	H47	1.082768
C21	C23	1.389167
C21	C22	1.390392
C22	C24	1.388207
C22	H48	1.082714
C23	H49	1.082980
C23	C25	1.386615
C24	H50	1.082559
C24	C26	1.387995
C25	H51	1.082446
C25	C26	1.388488
C26	H52	1.082014

Solvation input


CPCM Dielectric	-0.02460693Eh
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	-1117.86832211	Eh
Nuclear Repulsion	2267.28432239	Eh
Electronic Energy	-3385.15264450	Eh
One Electron Energy	-6024.31889998	Eh
Two Electron Energy	2639.16625549	Eh
Potential Energy	-2230.67451788	Eh
Kinetic Energy	1112.80619577	Eh
Virial Ratio	2.00454897
Dispersion correction	-0.026366990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.88979	26.69155	-0.19824
y	-5.51356	5.40514	-0.10842
z	-2.15825	2.54371	0.38546
μ [Debye]			1.13568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86832211	Eh
Final Single Point Energy	-1117.8946891
CPCM Dielectric	-0.02460693	Eh
Nuclear Repulsion	2267.28432239	Eh
Dispersion correction	-0.026366990	Eh

Report data

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