Resmethrin_RS_CONF43_octanol

Title:	Resmethrin_RS_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463390
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_CONF43_octanol
O	2.012073	2.093752	-0.974848
O	2.386901	1.274145	1.068365
O	-2.292885	2.680022	-0.557367
C	4.004448	-0.966818	-0.344048
C	2.589533	-1.436150	-0.495225
C	2.973247	-0.000228	-0.882357
C	4.624892	-0.799737	1.021315
C	4.993816	-1.464400	-1.372712
C	1.715756	-1.741895	0.652073
C	2.448016	1.155840	-0.133582
C	0.895210	-2.794802	0.756646
C	0.083365	-3.002738	2.000564
C	0.715252	-3.859638	-0.283072
C	1.317045	3.230721	-0.431918
C	-0.114258	2.903656	-0.194584
C	-0.696564	2.161536	0.885622
C	-1.139245	3.188300	-1.032268
C	-2.016337	2.049805	0.609329
C	-3.123411	1.313047	1.267295
C	-3.534271	0.093504	0.471535
C	-4.854541	-0.092763	0.078722
C	-2.586949	-0.864071	0.113468
C	-5.224799	-1.212488	-0.657046
C	-2.952646	-1.980421	-0.622885
C	-4.275023	-2.158493	-1.011765
H	2.417916	-2.050043	-1.372193
H	3.017172	0.167937	-1.952150
H	5.394391	-0.025863	1.001893
H	3.920894	-0.545168	1.807241
H	5.110713	-1.734075	1.309478
H	5.833105	-0.772988	-1.474941
H	5.397903	-2.435398	-1.079149
H	4.537603	-1.580231	-2.357203
H	1.754598	-1.065384	1.497266
H	0.260502	-2.225624	2.744243
H	0.310675	-3.968123	2.461933
H	-0.986772	-3.015603	1.775647
H	1.205200	-4.786317	0.029747
H	1.111372	-3.596422	-1.262273
H	-0.342597	-4.101612	-0.408462
H	1.409679	4.003649	-1.194054
H	1.812048	3.589494	0.471087
H	-0.196743	1.753203	1.748862
H	-1.191008	3.729083	-1.965056
H	-3.987644	1.965238	1.416959
H	-2.781240	1.014488	2.260709
H	-5.601810	0.645199	0.346027
H	-1.550650	-0.733652	0.406058
H	-6.257085	-1.339552	-0.957736
H	-2.202962	-2.712302	-0.896975
H	-4.560320	-3.028059	-1.589985

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	1.333212
O1	C14	1.438936
O2	C10	1.209301
O3	C18	1.354560
O3	C17	1.347131
C4	C6	1.512431
C4	C7	1.509001
C4	C5	1.498370
C4	C8	1.511485
C5	H26	1.084154
C5	C9	1.474198
C5	C6	1.535897
C6	C10	1.474118
C6	H27	1.083820
C7	H29	1.085402
C7	H28	1.091507
C7	H30	1.091809
C8	H33	1.091224
C8	H32	1.091926
C8	H31	1.092203
C9	H34	1.083295
C9	C11	1.338971
C11	C13	1.499091
C11	C12	1.499887
C12	H36	1.093846
C12	H37	1.093593
C12	H35	1.090111
C13	H38	1.093910
C13	H39	1.088590
C13	H40	1.092391
C14	H41	1.089426
C14	H42	1.090488
C14	C15	1.487255
C15	C17	1.354007
C15	C16	1.434109
C16	C18	1.353005
C16	H43	1.077841
C17	H44	1.079453
C18	C19	1.483693
C19	H46	1.092287
C19	H45	1.093001
C19	C20	1.513052
C20	C21	1.390004
C20	C22	1.393765
C21	H47	1.083721
C21	C23	1.390047
C22	H48	1.084681
C22	C24	1.386430
C23	C25	1.386660
C23	H49	1.082670
C24	C25	1.389827
C24	H50	1.082959
C25	H51	1.082533

Solvation input


CPCM Dielectric	-0.02408212Eh
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	-1079.75041795	Eh
Nuclear Repulsion	2186.74582616	Eh
Electronic Energy	-3266.49624411	Eh
One Electron Energy	-5812.91969765	Eh
Two Electron Energy	2546.42345354	Eh
Potential Energy	-2154.60730506	Eh
Kinetic Energy	1074.85688711	Eh
Virial Ratio	2.00455273
Dispersion correction	-0.025794493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.17642	-13.15456	0.02187
y	-21.22496	20.78313	-0.44184
z	2.58085	-3.26441	-0.68356
μ [Debye]			2.06958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75041795	Eh
Final Single Point Energy	-1079.77621244
CPCM Dielectric	-0.02408212	Eh
Nuclear Repulsion	2186.74582616	Eh
Dispersion correction	-0.025794493	Eh

Report data

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