Resmethrin_RR_CONF132_octanol

Title:	Resmethrin_RR_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405316
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF132_octanol
O	1.708929	-1.932695	-0.463895
O	2.467289	-1.003591	1.422419
O	-1.855895	-0.295756	1.662832
C	4.888265	-0.123664	-0.388354
C	3.900683	0.986645	-0.301965
C	3.424369	-0.403235	-0.689957
C	5.806576	-0.195579	-1.584803
C	5.525033	-0.640045	0.878143
C	3.824817	2.084580	-1.299453
C	2.518491	-1.122516	0.220220
C	2.683657	2.631886	-1.725839
C	2.673117	3.733135	-2.740389
C	1.333713	2.175770	-1.256911
C	0.638845	-2.568545	0.248313
C	-0.443844	-1.598039	0.555878
C	-1.241849	-0.866544	-0.384298
C	-0.861536	-1.199452	1.778297
C	-2.079351	-0.091254	0.343583
C	-3.165477	0.854964	-0.022416
C	-4.519577	0.340480	0.404153
C	-5.036211	0.653374	1.657867
C	-5.252621	-0.495630	-0.433601
C	-6.260073	0.140915	2.067428
C	-6.478153	-1.005777	-0.028869
C	-6.985038	-0.690473	1.224993
H	3.630750	1.265259	0.714759
H	3.198477	-0.543302	-1.740937
H	5.324448	0.135609	-2.504901
H	6.149052	-1.220030	-1.743732
H	6.691436	0.425712	-1.430273
H	4.904126	-0.496181	1.759372
H	6.466687	-0.115668	1.054671
H	5.754433	-1.704649	0.797607
H	4.765054	2.465165	-1.689454
H	2.230223	4.643703	-2.328140
H	3.674402	3.976450	-3.096143
H	2.064508	3.460437	-3.607044
H	0.857002	1.540781	-2.009610
H	1.367162	1.612844	-0.325445
H	0.667073	3.027552	-1.105466
H	1.003643	-3.056221	1.153839
H	0.287128	-3.345556	-0.429797
H	-1.196201	-0.920184	-1.461176
H	-0.553799	-1.462811	2.778521
H	-3.136834	0.995739	-1.103708
H	-2.977888	1.833249	0.429489
H	-4.480668	1.307308	2.319878
H	-4.860462	-0.750386	-1.411688
H	-6.649675	0.395499	3.045049
H	-7.037718	-1.651727	-0.693712
H	-7.940638	-1.088403	1.541816

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	1.334089
O1	C14	1.434094
O2	C10	1.209151
O3	C18	1.353577
O3	C17	1.348610
C4	C7	1.509953
C4	C6	1.520564
C4	C8	1.508687
C4	C5	1.488478
C5	H26	1.088217
C5	C9	1.485328
C5	C6	1.519598
C6	C10	1.471870
C6	H27	1.084069
C7	H28	1.090281
C7	H29	1.091810
C7	H30	1.092181
C8	H32	1.092175
C8	H33	1.092013
C8	H31	1.087560
C9	C11	1.335513
C9	H34	1.086734
C11	C12	1.497388
C11	C13	1.500095
C12	H35	1.093270
C12	H37	1.093554
C12	H36	1.090108
C13	H39	1.088868
C13	H40	1.092189
C13	H38	1.094084
C14	H41	1.091276
C14	C15	1.486167
C14	H42	1.089626
C15	C17	1.351905
C15	C16	1.433816
C16	H43	1.079179
C16	C18	1.353623
C17	H44	1.079124
C18	C19	1.486255
C19	H46	1.093823
C19	H45	1.090793
C19	C20	1.510047
C20	C22	1.392216
C20	C21	1.391622
C21	H47	1.083751
C21	C23	1.388594
C22	C24	1.387799
C22	H48	1.084133
C23	H49	1.082749
C23	C25	1.387976
C24	H50	1.082765
C24	C25	1.388711
C25	H51	1.082542

Solvation input


CPCM Dielectric	-0.02521200Eh
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	-1079.75298002	Eh
Nuclear Repulsion	2101.37503510	Eh
Electronic Energy	-3181.12801512	Eh
One Electron Energy	-5642.06442819	Eh
Two Electron Energy	2460.93641307	Eh
Potential Energy	-2154.62565989	Eh
Kinetic Energy	1074.87267987	Eh
Virial Ratio	2.00454035
Dispersion correction	-0.024076253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26464	-19.43177	-0.16713
y	10.71598	-10.61439	0.10159
z	-11.30158	10.00122	-1.30037
μ [Debye]			3.34244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75298002	Eh
Final Single Point Energy	-1079.77705628
CPCM Dielectric	-0.025212	Eh
Nuclear Repulsion	2101.3750351	Eh
Dispersion correction	-0.024076253	Eh

Report data

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