Phenothrin_RR_CONF115_octanol

Title:	Phenothrin_RR_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410678
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_CONF115_octanol
O	0.460215	-2.870991	0.182622
O	-0.211973	-1.277473	1.599674
O	2.792274	2.205569	0.078547
C	-3.102573	-2.012414	0.682866
C	-2.571062	-0.935602	-0.195172
C	-1.751547	-2.206774	0.022003
C	-4.197142	-2.909999	0.156703
C	-3.210540	-1.762682	2.167138
C	-3.118111	-0.617403	-1.537091
C	-0.459571	-2.057512	0.709705
C	-2.426977	-0.016504	-2.510137
C	-3.061463	0.327040	-3.822730
C	-0.983827	0.368406	-2.381857
C	1.839238	-2.599283	0.479831
C	2.282367	-1.402584	-0.313047
C	2.393215	-0.158052	0.292637
C	2.491790	-1.522125	-1.685602
C	2.670613	0.962613	-0.480163
C	2.801128	-0.402836	-2.441280
C	2.875151	0.849784	-1.846443
C	1.858837	2.648493	0.975059
C	0.523627	2.264029	0.926012
C	2.295724	3.559712	1.928361
C	-0.368046	2.790123	1.850216
C	1.389700	4.085272	2.837511
C	0.056098	3.700169	2.808215
H	-2.167430	-0.082877	0.345456
H	-1.738284	-2.904757	-0.807077
H	-5.175899	-2.445579	0.292569
H	-4.206030	-3.857785	0.698444
H	-4.082635	-3.140401	-0.902511
H	-4.210646	-1.394428	2.402464
H	-2.498857	-1.026372	2.530696
H	-3.061125	-2.684529	2.732953
H	-4.161338	-0.862080	-1.717089
H	-2.994687	1.400215	-4.020970
H	-4.113253	0.043364	-3.860398
H	-2.547198	-0.170777	-4.649108
H	-0.414434	0.016251	-3.246698
H	-0.507054	-0.029111	-1.486121
H	-0.871572	1.457064	-2.364937
H	2.371629	-3.497850	0.171737
H	1.994826	-2.462653	1.550570
H	2.245839	-0.061033	1.361106
H	2.412847	-2.492209	-2.161809
H	2.970261	-0.498771	-3.506069
H	3.095463	1.731877	-2.434668
H	0.171669	1.566509	0.176626
H	3.337537	3.854741	1.953020
H	-1.406299	2.485684	1.812052
H	1.733857	4.795304	3.578577
H	-0.646545	4.106077	3.524224

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	1.436615
O1	C10	1.336253
O2	C10	1.209054
O3	C18	1.368173
O3	C21	1.367925
C4	C8	1.509002
C4	C5	1.487608
C4	C7	1.510161
C4	C6	1.516505
C5	C6	1.527956
C5	H27	1.087353
C5	C9	1.483664
C6	H28	1.083850
C6	C10	1.471195
C7	H29	1.091838
C7	H31	1.090014
C7	H30	1.091724
C8	H34	1.091913
C8	H32	1.091422
C8	H33	1.086655
C9	H35	1.086549
C9	C11	1.336250
C11	C13	1.499098
C11	C12	1.497830
C12	H38	1.093248
C12	H36	1.093372
C12	H37	1.090024
C13	H39	1.093696
C13	H41	1.094561
C13	H40	1.089805
C14	H43	1.090577
C14	H42	1.088937
C14	C15	1.502367
C15	C17	1.393576
C15	C16	1.388524
C16	H44	1.082940
C16	C18	1.389266
C17	C19	1.385477
C17	H45	1.083544
C18	C20	1.386105
C19	C20	1.388657
C19	H46	1.082398
C20	H47	1.082882
C21	C22	1.390325
C21	C23	1.389235
C22	C24	1.387807
C22	H48	1.082584
C23	H49	1.083063
C23	C25	1.386956
C24	C26	1.387748
C24	H50	1.082640
C25	H51	1.082482
C25	C26	1.388401
C26	H52	1.082191

Solvation input


CPCM Dielectric	-0.02374787Eh
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	-1117.86671698	Eh
Nuclear Repulsion	2358.11147684	Eh
Electronic Energy	-3475.97819381	Eh
One Electron Energy	-6206.01958532	Eh
Two Electron Energy	2730.04139151	Eh
Potential Energy	-2230.67580281	Eh
Kinetic Energy	1112.80908583	Eh
Virial Ratio	2.00454492
Dispersion correction	-0.029109946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.09849	22.59022	-0.50827
y	-5.67459	5.02225	-0.65234
z	-7.86146	6.93171	-0.92975
μ [Debye]			3.16279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86671698	Eh
Final Single Point Energy	-1117.89582692
CPCM Dielectric	-0.02374787	Eh
Nuclear Repulsion	2358.11147684	Eh
Dispersion correction	-0.029109946	Eh

Report data

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