Resmethrin_RR_CONF151_octanol

Title:	Resmethrin_RR_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462914
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_RR_CONF151_octanol
O	1.700530	-1.771765	-0.195835
O	2.408217	-0.402572	1.423758
O	-1.977256	0.140100	1.428975
C	4.935515	-0.163669	-0.433836
C	4.057155	1.025402	-0.614774
C	3.455951	-0.364678	-0.727423
C	5.864083	-0.569544	-1.552960
C	5.497114	-0.462117	0.934607
C	4.128499	1.903266	-1.811419
C	2.495603	-0.819731	0.291909
C	3.096028	2.575665	-2.327186
C	3.262183	3.463902	-3.522164
C	1.706057	2.505763	-1.774181
C	0.658665	-2.275480	0.653236
C	-0.504012	-1.350642	0.707233
C	-1.483673	-1.125164	-0.315287
C	-0.858812	-0.546181	1.735293
C	-2.354992	-0.214590	0.178202
C	-3.604901	0.393659	-0.349087
C	-4.812346	-0.023816	0.456611
C	-5.203144	0.705759	1.575850
C	-5.527224	-1.170354	0.120664
C	-6.283938	0.297150	2.345609
C	-6.611026	-1.579056	0.885768
C	-6.990838	-0.847672	2.003454
H	3.793831	1.530556	0.311794
H	3.237530	-0.708744	-1.732134
H	5.433843	-0.399521	-2.540079
H	6.107881	-1.631253	-1.480171
H	6.802309	-0.013160	-1.498421
H	5.621177	-1.536451	1.084821
H	4.881282	-0.078727	1.744610
H	6.483198	-0.003709	1.032340
H	5.103532	2.019197	-2.276919
H	4.288065	3.471977	-3.890719
H	2.612024	3.145105	-4.341247
H	2.980360	4.494193	-3.288944
H	1.615890	1.856540	-0.904674
H	1.356621	3.500225	-1.483810
H	1.006207	2.145853	-2.533288
H	1.042887	-2.486068	1.652249
H	0.374436	-3.224213	0.199525
H	-1.533506	-1.596337	-1.284641
H	-0.432083	-0.371508	2.710652
H	-3.716333	0.082611	-1.388586
H	-3.518799	1.484142	-0.351811
H	-4.662229	1.604801	1.847206
H	-5.234880	-1.748588	-0.748504
H	-6.574763	0.874872	3.213905
H	-7.159741	-2.470171	0.607856
H	-7.834695	-1.166682	2.601872

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	1.332818
O1	C14	1.435316
O2	C10	1.209438
O3	C17	1.347490
O3	C18	1.353855
C4	C6	1.521745
C4	C7	1.509772
C4	C8	1.509007
C4	C5	1.489344
C5	C9	1.485831
C5	H26	1.087680
C5	C6	1.518703
C6	H27	1.084220
C6	C10	1.472542
C7	H30	1.092156
C7	H28	1.090146
C7	H29	1.091770
C8	H32	1.087355
C8	H31	1.091856
C8	H33	1.091811
C9	H34	1.086655
C9	C11	1.335714
C11	C12	1.498181
C11	C13	1.497571
C12	H35	1.090106
C12	H36	1.093268
C12	H37	1.093305
C13	H39	1.093332
C13	H38	1.088882
C13	H40	1.093421
C14	C15	1.486627
C14	H41	1.090872
C14	H42	1.089373
C15	C17	1.352756
C15	C16	1.433919
C16	H43	1.078951
C16	C18	1.353467
C17	H44	1.078857
C18	C19	1.486699
C19	H46	1.093880
C19	H45	1.090746
C19	C20	1.510417
C20	C21	1.392012
C20	C22	1.392286
C21	H47	1.083743
C21	C23	1.388382
C22	H48	1.084100
C22	C24	1.388182
C23	H49	1.082719
C23	C25	1.388307
C24	C25	1.388669
C24	H50	1.082778
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02464723Eh
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	-1079.75384795	Eh
Nuclear Repulsion	2071.22487002	Eh
Electronic Energy	-3150.97871797	Eh
One Electron Energy	-5581.82997384	Eh
Two Electron Energy	2430.85125587	Eh
Potential Energy	-2154.62049135	Eh
Kinetic Energy	1074.86664339	Eh
Virial Ratio	2.00454680
Dispersion correction	-0.022808959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07591	-21.19250	-0.11659
y	8.73603	-9.02658	-0.29056
z	-12.71711	11.51198	-1.20512
μ [Debye]			3.16486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75384795	Eh
Final Single Point Energy	-1079.77665691
CPCM Dielectric	-0.02464723	Eh
Nuclear Repulsion	2071.22487002	Eh
Dispersion correction	-0.022808959	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License