Resmethrin_RS_CONF139_octanol

Title:	Resmethrin_RS_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463364
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF139_octanol
O	2.298234	1.567925	0.207367
O	2.101378	2.050890	-1.962268
O	-1.822016	1.918494	1.435282
C	3.489435	-1.100079	-0.435662
C	2.069649	-1.317532	-0.860459
C	2.840194	-0.104671	-1.374242
C	3.833168	-0.780551	0.998996
C	4.530024	-1.978808	-1.093200
C	0.900655	-1.173225	0.048199
C	2.383287	1.269454	-1.081023
C	0.557380	-2.060883	0.984974
C	-0.667597	-1.871899	1.825812
C	1.345998	-3.298887	1.279444
C	1.624661	2.779990	0.594736
C	0.158785	2.539277	0.650790
C	-0.774513	2.468193	-0.435596
C	-0.542151	2.193442	1.755821
C	-1.956340	2.079219	0.096988
C	-3.260582	1.703774	-0.505679
C	-3.440498	0.202484	-0.494002
C	-4.331004	-0.408211	0.381546
C	-2.671409	-0.597674	-1.336721
C	-4.457421	-1.792139	0.411583
C	-2.793811	-1.978511	-1.308426
C	-3.688555	-2.580848	-0.431697
H	1.939466	-2.075087	-1.630386
H	3.151499	-0.184345	-2.409754
H	3.014054	-0.348352	1.565618
H	4.126540	-1.702066	1.506518
H	4.684040	-0.098968	1.056820
H	4.278851	-2.206646	-2.130234
H	5.511274	-1.499378	-1.087309
H	4.622997	-2.927203	-0.559283
H	0.247570	-0.318741	-0.103951
H	-1.211686	-0.962022	1.570500
H	-0.404831	-1.818347	2.886378
H	-1.352950	-2.717271	1.721740
H	2.212636	-3.420219	0.631541
H	0.719450	-4.188259	1.167720
H	1.696745	-3.301227	2.315011
H	1.887184	3.599997	-0.073509
H	2.015091	3.012616	1.584116
H	-0.586519	2.669081	-1.478145
H	-0.270142	2.107241	2.796723
H	-3.280506	2.078732	-1.530433
H	-4.085203	2.185477	0.025539
H	-4.933774	0.201048	1.044914
H	-1.967258	-0.135822	-2.019785
H	-5.156378	-2.253091	1.098121
H	-2.189180	-2.585926	-1.970096
H	-3.784294	-3.658930	-0.407652

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	1.439742
O1	C10	1.325243
O2	C10	1.211077
O3	C18	1.354587
O3	C17	1.347737
C4	C6	1.514359
C4	C7	1.509468
C4	C8	1.512398
C4	C5	1.497842
C5	C9	1.487626
C5	H26	1.087945
C5	C6	1.526022
C6	H27	1.084225
C6	C10	1.477485
C7	H28	1.085728
C7	H30	1.091734
C7	H29	1.092170
C8	H32	1.092126
C8	H33	1.092321
C8	H31	1.091072
C9	H34	1.086192
C9	C11	1.335411
C11	C13	1.497092
C11	C12	1.497762
C12	H35	1.090456
C12	H36	1.093944
C12	H37	1.093249
C13	H38	1.088835
C13	H40	1.093356
C13	H39	1.093630
C14	H42	1.088771
C14	H41	1.089900
C14	C15	1.486566
C15	C17	1.353516
C15	C16	1.433992
C16	C18	1.353389
C16	H43	1.078242
C17	H44	1.079304
C18	C19	1.484996
C19	H45	1.091380
C19	C20	1.512077
C19	H46	1.092808
C20	C21	1.390156
C20	C22	1.393530
C21	C23	1.390014
C21	H47	1.083783
C22	H48	1.084303
C22	C24	1.386540
C23	H49	1.082752
C23	C25	1.387205
C24	H50	1.082746
C24	C25	1.389975
C25	H51	1.082592

Solvation input


CPCM Dielectric	-0.02513610Eh
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	-1079.74649447	Eh
Nuclear Repulsion	2272.19551168	Eh
Electronic Energy	-3351.94200615	Eh
One Electron Energy	-5983.74260397	Eh
Two Electron Energy	2631.80059781	Eh
Potential Energy	-2154.60763963	Eh
Kinetic Energy	1074.86114515	Eh
Virial Ratio	2.00454510
Dispersion correction	-0.030937999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.68673	-10.68718	-0.00045
y	-19.05963	18.16266	-0.89697
z	5.46966	-4.47088	0.99879
μ [Debye]			3.41220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74649447	Eh
Final Single Point Energy	-1079.77743247
CPCM Dielectric	-0.0251361	Eh
Nuclear Repulsion	2272.19551168	Eh
Dispersion correction	-0.030937999	Eh

Report data

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