Resmethrin_RR_CONF54_octanol

Title:	Resmethrin_RR_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416169
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_CONF54_octanol
O	1.470071	-2.289247	-1.176528
O	1.927199	-1.815976	0.958160
O	-2.189473	-3.233115	1.283960
C	3.516268	0.605003	-0.260758
C	2.135873	1.063063	0.093949
C	2.314186	-0.180119	-0.752575
C	4.273960	1.358073	-1.326609
C	4.404803	0.066007	0.832546
C	1.495662	2.258705	-0.509531
C	1.906296	-1.486483	-0.203555
C	1.433408	3.462973	0.064929
C	0.716159	4.602285	-0.592371
C	2.046234	3.776591	1.394785
C	0.812942	-3.503748	-0.800196
C	-0.482644	-3.207234	-0.130444
C	-1.402871	-2.171739	-0.490073
C	-1.013070	-3.812542	0.955278
C	-2.412568	-2.225593	0.410623
C	-3.634764	-1.396318	0.602661
C	-3.394971	0.046720	0.235014
C	-2.395387	0.777923	0.876808
C	-4.158867	0.675636	-0.740665
C	-2.166816	2.104694	0.548858
C	-3.931749	2.006904	-1.073038
C	-2.933985	2.724296	-0.431400
H	1.855794	0.858193	1.123767
H	2.099353	-0.059061	-1.809037
H	3.632453	1.694766	-2.140949
H	5.056122	0.730877	-1.759097
H	4.756139	2.241215	-0.901290
H	3.849640	-0.357161	1.666410
H	5.023311	0.874114	1.229134
H	5.079518	-0.703678	0.451682
H	1.029213	2.126871	-1.481803
H	0.264283	4.313372	-1.541300
H	-0.075183	4.992777	0.053578
H	1.394848	5.438337	-0.782331
H	2.729612	4.625966	1.312509
H	1.280244	4.069484	2.118367
H	2.605701	2.944039	1.818869
H	1.453852	-4.126438	-0.172375
H	0.662193	-4.028510	-1.743784
H	-1.307212	-1.463855	-1.298722
H	-0.676707	-4.624393	1.581479
H	-3.949384	-1.465109	1.648018
H	-4.463492	-1.794907	0.010235
H	-1.786567	0.303432	1.638011
H	-4.939076	0.121456	-1.249422
H	-1.389070	2.657619	1.060089
H	-4.536588	2.479858	-1.836399
H	-2.755002	3.760461	-0.689274

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	1.431243
O1	C10	1.334691
O2	C10	1.207719
O3	C18	1.351884
O3	C17	1.351921
C4	C6	1.517663
C4	C8	1.508418
C4	C7	1.509056
C4	C5	1.497039
C5	C9	1.484459
C5	H26	1.086711
C5	C6	1.514563
C6	C10	1.474579
C6	H27	1.084860
C7	H28	1.089974
C7	H30	1.092398
C7	H29	1.091878
C8	H32	1.092186
C8	H31	1.087477
C8	H33	1.092114
C9	C11	1.335718
C9	H34	1.086401
C11	C13	1.497474
C11	C12	1.498173
C12	H35	1.090013
C12	H36	1.093598
C12	H37	1.093475
C13	H39	1.093663
C13	H38	1.093258
C13	H40	1.089033
C14	H41	1.092093
C14	C15	1.488298
C14	H42	1.090165
C15	C16	1.431223
C15	C17	1.351496
C16	C18	1.354120
C16	H43	1.078964
C17	H44	1.079060
C18	C19	1.489409
C19	H45	1.093841
C19	H46	1.093907
C19	C20	1.508318
C20	C21	1.394893
C20	C22	1.389612
C21	H47	1.084082
C21	C23	1.385683
C22	H48	1.083824
C22	C24	1.390802
C23	C25	1.390453
C23	H49	1.082577
C24	C25	1.386320
C24	H50	1.082698
C25	H51	1.082669

Solvation input


CPCM Dielectric	-0.02554947Eh
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	-1079.75029085	Eh
Nuclear Repulsion	2195.24080934	Eh
Electronic Energy	-3274.99110019	Eh
One Electron Energy	-5829.94199705	Eh
Two Electron Energy	2554.95089686	Eh
Potential Energy	-2154.61545607	Eh
Kinetic Energy	1074.86516521	Eh
Virial Ratio	2.00454487
Dispersion correction	-0.026502663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.73324	-15.77486	-0.04162
y	23.98776	-23.32308	0.66468
z	-1.55713	0.69338	-0.86375
μ [Debye]			2.77229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75029085	Eh
Final Single Point Energy	-1079.77679352
CPCM Dielectric	-0.02554947	Eh
Nuclear Repulsion	2195.24080934	Eh
Dispersion correction	-0.026502663	Eh

Report data

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