Phenothrin_RR_CONF159_octanol

Title:	Phenothrin_RR_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417462
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_RR_CONF159_octanol
O	0.242828	-1.410281	1.663981
O	-0.233165	-2.369450	-0.296319
O	3.713683	1.856282	-0.182066
C	-2.340008	-0.075788	-0.551421
C	-3.043898	-1.245052	0.067212
C	-1.731254	-0.756857	0.660367
C	-2.869028	1.319536	-0.317416
C	-1.736104	-0.249830	-1.924018
C	-4.277152	-1.108223	0.865705
C	-0.525083	-1.598685	0.586294
C	-5.371358	-1.861091	0.722799
C	-6.571529	-1.654638	1.594563
C	-5.478443	-2.962248	-0.299092
C	1.493050	-2.093217	1.714397
C	2.530252	-1.458989	0.829426
C	2.591996	-0.076298	0.698348
C	3.478413	-2.252322	0.193221
C	3.596726	0.497420	-0.068337
C	4.490369	-1.664813	-0.551655
C	4.553580	-0.286921	-0.694319
C	2.605995	2.602328	-0.479454
C	2.482328	3.835837	0.144881
C	1.661640	2.180807	-1.408111
C	1.405262	4.653866	-0.165991
C	0.588260	3.008121	-1.705626
C	0.451955	4.243984	-1.087563
H	-2.957386	-2.163929	-0.504362
H	-1.822844	-0.196476	1.584185
H	-2.087902	2.058311	-0.509062
H	-3.222763	1.477022	0.701015
H	-3.699112	1.532785	-0.994219
H	-0.806511	0.314390	-2.023387
H	-2.431518	0.132897	-2.673937
H	-1.528531	-1.287067	-2.175141
H	-4.278601	-0.336625	1.629774
H	-6.423391	-0.854982	2.320545
H	-6.818037	-2.567248	2.144743
H	-7.454176	-1.409338	0.997589
H	-6.490312	-3.364936	-0.341370
H	-4.813664	-3.797736	-0.067712
H	-5.224490	-2.620592	-1.303630
H	1.374480	-3.152279	1.477020
H	1.801451	-2.024659	2.758709
H	1.868411	0.557313	1.197275
H	3.429539	-3.330433	0.284184
H	5.230262	-2.285142	-1.040283
H	5.334911	0.175554	-1.283888
H	3.225921	4.153206	0.865274
H	1.759993	1.223804	-1.905639
H	1.311899	5.615470	0.322191
H	-0.143956	2.681962	-2.433276
H	-0.388213	4.882937	-1.325569

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	1.425482
O1	C10	1.336635
O2	C10	1.207601
O3	C18	1.368619
O3	C21	1.368209
C4	C8	1.509640
C4	C7	1.510480
C4	C6	1.517520
C4	C5	1.498448
C5	C9	1.475544
C5	H27	1.085595
C5	C6	1.520921
C6	H28	1.084369
C6	C10	1.472756
C7	H29	1.092096
C7	H30	1.089556
C7	H31	1.092052
C8	H32	1.091953
C8	H33	1.091998
C8	H34	1.087203
C9	C11	1.335859
C9	H35	1.085895
C11	C12	1.497667
C11	C13	1.506079
C12	H36	1.090158
C12	H38	1.093442
C12	H37	1.093765
C13	H40	1.092478
C13	H41	1.091017
C13	H39	1.089873
C14	C15	1.503731
C14	H43	1.091054
C14	H42	1.091796
C15	C16	1.390262
C15	C17	1.390375
C16	C18	1.387963
C16	H44	1.083497
C17	C19	1.387106
C17	H45	1.083045
C18	C20	1.386584
C19	C20	1.386699
C19	H46	1.082131
C20	H47	1.082568
C21	C23	1.389925
C21	C22	1.388032
C22	H48	1.082876
C22	C24	1.387762
C23	H49	1.083080
C23	C25	1.387483
C24	H50	1.082460
C24	C26	1.387837
C25	C26	1.388502
C25	H51	1.082587
C26	H52	1.082031

Solvation input


CPCM Dielectric	-0.02537441Eh
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	-1117.86851286	Eh
Nuclear Repulsion	2275.30144357	Eh
Electronic Energy	-3393.16995643	Eh
One Electron Energy	-6040.16211209	Eh
Two Electron Energy	2646.99215566	Eh
Potential Energy	-2230.67594280	Eh
Kinetic Energy	1112.80742994	Eh
Virial Ratio	2.00454803
Dispersion correction	-0.025847807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.00895	32.16406	-0.84489
y	-4.37259	4.64062	0.26803
z	-2.31562	2.81135	0.49573
μ [Debye]			2.58143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86851286	Eh
Final Single Point Energy	-1117.89436066
CPCM Dielectric	-0.02537441	Eh
Nuclear Repulsion	2275.30144357	Eh
Dispersion correction	-0.025847807	Eh

Report data

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