Resmethrin_RS_CONF75_octanol

Title:	Resmethrin_RS_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404808
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_RS_CONF75_octanol
O	2.117212	2.049961	-0.165700
O	2.168381	0.522886	1.464806
O	-1.904885	0.986739	-1.491915
C	4.931542	-0.329255	0.327084
C	3.939576	-1.007793	-0.552106
C	3.818715	0.499712	-0.278036
C	4.985923	-0.625963	1.805733
C	6.296591	-0.056776	-0.262595
C	2.939466	-1.976730	-0.044410
C	2.644029	0.993268	0.458749
C	1.784463	-2.236122	-0.663027
C	0.818440	-3.248254	-0.131427
C	1.372030	-1.505722	-1.911390
C	0.859890	2.562216	0.302397
C	-0.278808	1.733922	-0.179474
C	-0.847990	0.554410	0.403772
C	-0.965388	1.937652	-1.329165
C	-1.828636	0.144306	-0.434473
C	-2.825582	-0.956237	-0.367378
C	-4.165477	-0.459484	0.122175
C	-5.091898	0.086468	-0.762042
C	-4.475129	-0.499232	1.478690
C	-6.302486	0.583927	-0.298461
C	-5.685295	-0.004987	1.944526
C	-6.603077	0.540029	1.056242
H	4.271145	-1.200723	-1.570039
H	4.110836	1.136572	-1.105067
H	5.669002	-1.459257	1.982945
H	5.372667	0.234205	2.355622
H	4.027562	-0.890075	2.242576
H	6.246510	0.140356	-1.334472
H	6.764160	0.808208	0.212566
H	6.957170	-0.913683	-0.114863
H	3.179621	-2.516732	0.866448
H	1.184108	-3.733105	0.773947
H	0.614130	-4.025352	-0.872923
H	-0.144656	-2.783568	0.099900
H	0.447378	-1.907305	-2.326401
H	2.133763	-1.566121	-2.692182
H	1.205979	-0.442227	-1.721077
H	0.800935	3.565058	-0.117714
H	0.859894	2.655275	1.389020
H	-0.567633	0.081201	1.330993
H	-0.890968	2.690598	-2.099282
H	-2.441452	-1.721555	0.308512
H	-2.931874	-1.423792	-1.349786
H	-4.868760	0.121476	-1.822075
H	-3.762100	-0.921746	2.177445
H	-7.013265	1.005956	-0.997786
H	-5.911819	-0.047288	3.002474
H	-7.547424	0.926652	1.417617

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	1.436098
O1	C10	1.335692
O2	C10	1.208160
O3	C18	1.354138
O3	C17	1.346617
C4	C6	1.513850
C4	C8	1.511729
C4	C7	1.509104
C4	C5	1.489089
C5	C9	1.482165
C5	H26	1.087818
C5	C6	1.536975
C6	H27	1.083931
C6	C10	1.471848
C7	H30	1.085837
C7	H28	1.091961
C7	H29	1.091713
C8	H31	1.091004
C8	H32	1.092060
C8	H33	1.092007
C9	H34	1.085790
C9	C11	1.335666
C11	C12	1.496733
C11	C13	1.503993
C12	H35	1.090181
C12	H37	1.094075
C12	H36	1.093362
C13	H40	1.093075
C13	H39	1.092484
C13	H38	1.090176
C14	H42	1.090601
C14	H41	1.088881
C14	C15	1.488255
C15	C16	1.433664
C15	C17	1.354506
C16	C18	1.353701
C16	H43	1.078084
C17	H44	1.079605
C18	C19	1.486472
C19	H45	1.090915
C19	C20	1.510544
C19	H46	1.093175
C20	C21	1.392178
C20	C22	1.391976
C21	C23	1.388487
C21	H47	1.083829
C22	H48	1.084060
C22	C24	1.387726
C23	C25	1.388345
C23	H49	1.082761
C24	H50	1.082754
C24	C25	1.388674
C25	H51	1.082525

Solvation input


CPCM Dielectric	-0.02551842Eh
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	-1079.74904237	Eh
Nuclear Repulsion	2165.46759028	Eh
Electronic Energy	-3245.21663265	Eh
One Electron Energy	-5770.50876569	Eh
Two Electron Energy	2525.29213305	Eh
Potential Energy	-2154.61020268	Eh
Kinetic Energy	1074.86116032	Eh
Virial Ratio	2.00454745
Dispersion correction	-0.026782940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.71661	-16.52698	0.18963
y	-11.76946	11.84970	0.08024
z	-0.34301	-0.45962	-0.80263
μ [Debye]			2.10619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74904237	Eh
Final Single Point Energy	-1079.77582531
CPCM Dielectric	-0.02551842	Eh
Nuclear Repulsion	2165.46759028	Eh
Dispersion correction	-0.026782940	Eh

Report data

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