Phenothrin_RS_CONF242_water

Title:	Phenothrin_RS_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416795
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_CONF242_water
O	-1.634443	0.820550	-0.940222
O	-3.609189	1.191663	-1.901832
O	3.467972	0.599292	-0.150454
C	-2.754181	-1.986331	-0.338682
C	-2.809000	-1.159195	0.898926
C	-3.414355	-0.615612	-0.395313
C	-3.711342	-3.149744	-0.445539
C	-1.436008	-2.250737	-1.023466
C	-1.584590	-0.622614	1.545672
C	-2.906943	0.540993	-1.154055
C	-1.524255	0.490067	2.279224
C	-0.253175	0.924108	2.941924
C	-2.703061	1.389541	2.492465
C	-1.036431	1.953804	-1.583706
C	0.241602	2.215579	-0.844830
C	1.257704	1.263767	-0.872603
C	0.400660	3.377000	-0.100425
C	2.413846	1.473917	-0.136652
C	1.574145	3.587732	0.612120
C	2.579347	2.635430	0.608580
C	3.257106	-0.754186	-0.236732
C	2.238939	-1.391981	0.460326
C	4.153586	-1.482874	-1.005228
C	2.118238	-2.771289	0.372851
C	4.029817	-2.863698	-1.071994
C	3.009088	-3.513527	-0.391540
H	-3.589746	-1.443225	1.600604
H	-4.496890	-0.652034	-0.436465
H	-3.932081	-3.383853	-1.488624
H	-4.656350	-2.943612	0.058063
H	-3.279077	-4.042568	0.010722
H	-1.004272	-3.174189	-0.631442
H	-0.694109	-1.467981	-0.887939
H	-1.581770	-2.389759	-2.096000
H	-0.682855	-1.219801	1.440200
H	-0.391424	1.047271	4.019096
H	0.070595	1.896245	2.561201
H	0.558833	0.213925	2.788565
H	-3.138036	1.231306	3.485289
H	-3.496042	1.235173	1.759569
H	-2.403693	2.440801	2.450416
H	-1.694863	2.821637	-1.532176
H	-0.856797	1.720513	-2.635396
H	1.139785	0.368149	-1.471766
H	-0.391576	4.114452	-0.074040
H	1.700694	4.493704	1.189649
H	3.489880	2.790443	1.172889
H	1.546687	-0.826888	1.071343
H	4.945337	-0.973954	-1.540264
H	1.323547	-3.265961	0.915917
H	4.732968	-3.430267	-1.668304
H	2.911817	-4.589142	-0.451588

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	1.433860
O1	C10	1.320278
O2	C10	1.214780
O3	C18	1.369796
O3	C21	1.372520
C4	C5	1.489575
C4	C8	1.508781
C4	C7	1.510333
C4	C6	1.522468
C5	C9	1.485052
C5	H27	1.087469
C5	C6	1.528722
C6	C10	1.473395
C6	H28	1.083929
C7	H29	1.091586
C7	H30	1.090479
C7	H31	1.091862
C8	H33	1.086963
C8	H32	1.092173
C8	H34	1.091285
C9	C11	1.334091
C9	H35	1.086684
C11	C13	1.498035
C11	C12	1.497734
C12	H37	1.093082
C12	H36	1.092969
C12	H38	1.089604
C13	H41	1.093863
C13	H40	1.090773
C13	H39	1.095418
C14	H43	1.092129
C14	H42	1.090560
C14	C15	1.499277
C15	C17	1.388646
C15	C16	1.392545
C16	H44	1.083989
C16	C18	1.386525
C17	H45	1.082668
C17	C19	1.388955
C18	C20	1.389919
C19	H46	1.081822
C19	C20	1.384674
C20	H47	1.082379
C21	C22	1.389006
C21	C23	1.387533
C22	H48	1.082536
C22	C24	1.387340
C23	H49	1.082651
C23	C25	1.387967
C24	H50	1.082199
C24	C26	1.388821
C25	C26	1.388230
C25	H51	1.082131
C26	H52	1.081672

Solvation input


CPCM Dielectric	-0.03240924Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.84985740	Eh
Nuclear Repulsion	2390.80040105	Eh
Electronic Energy	-3508.65025844	Eh
One Electron Energy	-6270.60382053	Eh
Two Electron Energy	2761.95356208	Eh
Potential Energy	-2230.65933425	Eh
Kinetic Energy	1112.80947685	Eh
Virial Ratio	2.00452942
Dispersion correction	-0.031554377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71290	13.24608	0.53318
y	-8.78908	8.06441	-0.72468
z	9.44714	-8.54459	0.90255
μ [Debye]			3.23921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8498574	Eh
Final Single Point Energy	-1117.88141177
CPCM Dielectric	-0.03240924	Eh
Nuclear Repulsion	2390.80040105	Eh
Dispersion correction	-0.031554377	Eh

Report data

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