Phenothrin_RS_CONF15_octanol

Title:	Phenothrin_RS_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406065
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_RS_CONF15_octanol
O	-1.878094	2.014646	-0.005282
O	-2.090984	0.574387	-1.702163
O	3.095499	1.039238	-0.290116
C	-3.340298	-1.366097	0.388760
C	-1.872126	-1.535421	0.634201
C	-2.480515	-0.133308	0.566368
C	-4.267375	-1.660736	1.544001
C	-3.929320	-1.739706	-0.948587
C	-0.944075	-2.059810	-0.392198
C	-2.146960	0.806766	-0.518717
C	-0.296122	-3.227264	-0.312279
C	0.608028	-3.680313	-1.418423
C	-0.418819	-4.192281	0.826989
C	-1.400275	3.039542	-0.864885
C	0.103907	3.060790	-0.956521
C	0.886840	1.988914	-0.548801
C	0.714782	4.199911	-1.474330
C	2.271935	2.067467	-0.645619
C	2.094772	4.258670	-1.582107
C	2.884934	3.198838	-1.163463
C	2.711947	0.108901	0.638048
C	2.987424	-1.220276	0.351521
C	2.133313	0.467068	1.850438
C	2.680919	-2.198389	1.287117
C	1.811097	-0.523766	2.765984
C	2.081894	-1.858104	2.491309
H	-1.616974	-1.808789	1.653130
H	-2.570624	0.352169	1.531121
H	-4.506448	-2.725618	1.581981
H	-5.207176	-1.113626	1.442104
H	-3.825815	-1.386651	2.503271
H	-4.259632	-2.780097	-0.914454
H	-3.235567	-1.648617	-1.779302
H	-4.804887	-1.127895	-1.174464
H	-0.790599	-1.466820	-1.286223
H	0.264149	-4.628615	-1.841239
H	1.622082	-3.859223	-1.051031
H	0.666900	-2.954032	-2.229112
H	-0.977906	-5.079490	0.515561
H	-0.923922	-3.781569	1.699686
H	0.564114	-4.547216	1.145269
H	-1.753294	3.974400	-0.428678
H	-1.843395	2.959261	-1.859982
H	0.438516	1.092028	-0.143950
H	0.110823	5.042756	-1.788769
H	2.566258	5.146440	-1.983396
H	3.964061	3.247548	-1.236282
H	3.444720	-1.484639	-0.593860
H	1.932933	1.505280	2.083752
H	2.903495	-3.234055	1.064615
H	1.353425	-0.244964	3.706499
H	1.833759	-2.624625	3.213566

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	1.339731
O1	C14	1.420437
O2	C10	1.207343
O3	C21	1.368988
O3	C18	1.364513
C4	C6	1.513453
C4	C8	1.508319
C4	C7	1.510254
C4	C5	1.498146
C5	H27	1.085380
C5	C9	1.479783
C5	C6	1.529921
C6	H28	1.083769
C6	C10	1.473909
C7	H31	1.091007
C7	H29	1.092049
C7	H30	1.092217
C8	H33	1.086130
C8	H32	1.092101
C8	H34	1.091765
C9	H35	1.083731
C9	C11	1.337602
C11	C13	1.498080
C11	C12	1.498765
C12	H37	1.093294
C12	H38	1.090031
C12	H36	1.093756
C13	H39	1.093940
C13	H40	1.088767
C13	H41	1.092446
C14	H42	1.090348
C14	H43	1.092254
C14	C15	1.507120
C15	C16	1.388574
C15	C17	1.392441
C16	H44	1.081343
C16	C18	1.390695
C17	H45	1.083525
C17	C19	1.385439
C18	C20	1.387058
C19	H46	1.082344
C19	C20	1.386673
C20	H47	1.082677
C21	C23	1.390320
C21	C22	1.387334
C22	H48	1.082937
C22	C24	1.387801
C23	H49	1.082807
C23	C25	1.387011
C24	H50	1.082428
C24	C26	1.387337
C25	H51	1.082480
C25	C26	1.388969
C26	H52	1.082026

Solvation input


CPCM Dielectric	-0.02589142Eh
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	-1117.86579435	Eh
Nuclear Repulsion	2371.61089800	Eh
Electronic Energy	-3489.47669235	Eh
One Electron Energy	-6233.15217227	Eh
Two Electron Energy	2743.67547992	Eh
Potential Energy	-2230.65621012	Eh
Kinetic Energy	1112.79041577	Eh
Virial Ratio	2.00456095
Dispersion correction	-0.029262309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.16243	13.65939	-0.50303
y	-22.26744	22.10440	-0.16304
z	3.41324	-2.15274	1.26050
μ [Debye]			3.47445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86579435	Eh
Final Single Point Energy	-1117.89505666
CPCM Dielectric	-0.02589142	Eh
Nuclear Repulsion	2371.610898	Eh
Dispersion correction	-0.029262309	Eh

Report data

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