Resmethrin_RR_CONF153_octanol

Title:	Resmethrin_RR_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405306
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_CONF153_octanol
O	1.631845	-1.842568	-0.570414
O	2.463976	-0.938765	1.297585
O	-1.835890	-0.138914	1.631311
C	4.897122	-0.266409	-0.607819
C	4.039934	0.935889	-0.418831
C	3.397170	-0.376019	-0.835908
C	5.740391	-0.381670	-1.854760
C	5.534474	-0.908135	0.599706
C	4.031187	2.085190	-1.360141
C	2.483384	-1.060619	0.094551
C	2.961107	2.844024	-1.611603
C	3.026833	3.999928	-2.561623
C	1.621261	2.610254	-0.983353
C	0.574500	-2.469478	0.169530
C	-0.502823	-1.499717	0.498795
C	-1.416730	-0.873766	-0.411592
C	-0.807184	-1.004681	1.720068
C	-2.202330	-0.058617	0.330959
C	-3.357349	0.817784	0.000182
C	-4.665792	0.240533	0.487583
C	-5.507175	-0.439618	-0.387777
C	-5.036299	0.345831	1.826431
C	-6.692650	-1.005607	0.062403
C	-6.217145	-0.224618	2.280207
C	-7.048935	-0.904281	1.399874
H	3.855687	1.191434	0.622235
H	3.102906	-0.446552	-1.876957
H	6.693008	0.136701	-1.725304
H	5.250811	0.036942	-2.734405
H	5.963491	-1.428349	-2.070971
H	5.631537	-1.987705	0.467409
H	4.981538	-0.731116	1.519672
H	6.539173	-0.504819	0.742137
H	4.966965	2.325800	-1.857352
H	2.796710	4.940314	-2.053487
H	4.009158	4.099922	-3.023368
H	2.287533	3.893332	-3.359976
H	0.874709	2.363799	-1.743595
H	1.620068	1.808824	-0.246403
H	1.264891	3.516832	-0.487047
H	0.960197	-2.952590	1.068574
H	0.204770	-3.249686	-0.494896
H	-1.480971	-1.024577	-1.478309
H	-0.392593	-1.172630	2.701999
H	-3.385142	0.941059	-1.083076
H	-3.203238	1.812937	0.427366
H	-5.234686	-0.525449	-1.433448
H	-4.400878	0.881279	2.522005
H	-7.338158	-1.526216	-0.633765
H	-6.488511	-0.137763	3.324831
H	-7.970097	-1.349246	1.754023

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	1.333695
O1	C14	1.434751
O2	C10	1.209345
O3	C18	1.353381
O3	C17	1.347467
C4	C7	1.509718
C4	C6	1.521149
C4	C8	1.508690
C4	C5	1.488626
C5	H26	1.087690
C5	C9	1.485609
C5	C6	1.519277
C6	C10	1.472901
C6	H27	1.084135
C7	H29	1.090275
C7	H30	1.091814
C7	H28	1.092221
C8	H33	1.091957
C8	H31	1.091968
C8	H32	1.087847
C9	C11	1.335715
C9	H34	1.086643
C11	C13	1.498177
C11	C12	1.497655
C12	H36	1.090032
C12	H35	1.093382
C12	H37	1.093295
C13	H40	1.093253
C13	H39	1.088755
C13	H38	1.093640
C14	C15	1.486431
C14	H42	1.089443
C14	H41	1.091073
C15	C17	1.352481
C15	C16	1.433822
C16	H43	1.079239
C16	C18	1.353890
C17	H44	1.079019
C18	C19	1.487132
C19	C20	1.510894
C19	H46	1.093877
C19	H45	1.090604
C20	C22	1.393154
C20	C21	1.391685
C21	H47	1.083995
C21	C23	1.388653
C22	H48	1.083646
C22	C24	1.387704
C23	H49	1.082758
C23	C25	1.387816
C24	H50	1.082785
C24	C25	1.388813
C25	H51	1.082569

Solvation input


CPCM Dielectric	-0.02466969Eh
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	-1079.75339024	Eh
Nuclear Repulsion	2083.92453943	Eh
Electronic Energy	-3163.67792968	Eh
One Electron Energy	-5607.18135445	Eh
Two Electron Energy	2443.50342477	Eh
Potential Energy	-2154.61955658	Eh
Kinetic Energy	1074.86616634	Eh
Virial Ratio	2.00454682
Dispersion correction	-0.023262741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15402	-20.34269	-0.18867
y	10.68709	-10.59730	0.08979
z	-10.98498	9.74880	-1.23618
μ [Debye]			3.18670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75339024	Eh
Final Single Point Energy	-1079.77665298
CPCM Dielectric	-0.02466969	Eh
Nuclear Repulsion	2083.92453943	Eh
Dispersion correction	-0.023262741	Eh

Report data

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