Resmethrin_RR_CONF94_octanol

Title:	Resmethrin_RR_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463100
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_CONF94_octanol
O	1.730515	-2.197679	0.029966
O	1.148914	-1.253035	-1.913116
O	-2.298791	-2.740758	1.501713
C	1.802025	1.290688	-0.132951
C	2.817669	1.122926	-1.227361
C	2.493080	-0.049483	-0.340015
C	2.185533	2.046118	1.114944
C	0.349026	1.461901	-0.504070
C	4.168691	1.729433	-1.143671
C	1.725023	-1.200988	-0.851551
C	4.590441	2.787862	-1.841095
C	5.986856	3.310650	-1.688817
C	3.736380	3.541974	-2.812919
C	0.875816	-3.330659	-0.206567
C	-0.518504	-3.020062	0.206876
C	-1.551105	-2.374075	-0.548698
C	-1.038800	-3.213785	1.442119
C	-2.605663	-2.227392	0.286542
C	-3.922254	-1.554943	0.141584
C	-3.915007	-0.209857	0.829782
C	-4.337401	-0.079567	2.149029
C	-3.424855	0.912823	0.167626
C	-4.272196	1.148814	2.794095
C	-3.360541	2.141680	0.808672
C	-3.783439	2.262911	2.126217
H	2.388032	1.066487	-2.223184
H	3.224938	-0.299797	0.421259
H	1.543459	1.759903	1.950474
H	2.067057	3.121177	0.961581
H	3.217476	1.867745	1.416426
H	0.094977	1.020684	-1.465817
H	0.107038	2.525445	-0.561093
H	-0.303152	1.019708	0.252343
H	4.865087	1.265347	-0.450428
H	5.982902	4.349834	-1.348898
H	6.570733	2.726907	-0.976906
H	6.517056	3.301822	-2.645046
H	3.679480	4.596992	-2.531689
H	4.170492	3.516126	-3.816045
H	2.717169	3.165182	-2.879693
H	1.293238	-4.125060	0.410285
H	0.932815	-3.648524	-1.248009
H	-1.510958	-2.059722	-1.579189
H	-0.643246	-3.664979	2.339348
H	-4.718743	-2.183887	0.547374
H	-4.123980	-1.432044	-0.923367
H	-4.723533	-0.943491	2.677412
H	-3.086804	0.824864	-0.858871
H	-4.605661	1.235019	3.820593
H	-2.979095	3.005404	0.278642
H	-3.733959	3.220661	2.628360

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	1.438785
O1	C10	1.330600
O2	C10	1.208938
O3	C17	1.347176
O3	C18	1.354384
C4	C6	1.522002
C4	C5	1.502468
C4	C7	1.508309
C4	C8	1.509387
C5	H26	1.086019
C5	C9	1.483279
C5	C6	1.505750
C6	H27	1.085270
C6	C10	1.475651
C7	H28	1.091920
C7	H30	1.089777
C7	H29	1.092387
C8	H31	1.088196
C8	H32	1.092216
C8	H33	1.092260
C9	H34	1.086706
C9	C11	1.335869
C11	C12	1.498823
C11	C13	1.497514
C12	H35	1.093373
C12	H36	1.090177
C12	H37	1.093418
C13	H39	1.093336
C13	H38	1.093339
C13	H40	1.088679
C14	H41	1.088954
C14	H42	1.090362
C14	C15	1.487123
C15	C16	1.433337
C15	C17	1.354275
C16	H43	1.078119
C16	C18	1.353231
C17	H44	1.079379
C18	C19	1.485467
C19	H45	1.092992
C19	H46	1.090834
C19	C20	1.510935
C20	C21	1.391332
C20	C22	1.392519
C21	C23	1.388986
C21	H47	1.083813
C22	H48	1.084302
C22	C24	1.387503
C23	C25	1.387860
C23	H49	1.082741
C24	H50	1.082798
C24	C25	1.389052
C25	H51	1.082534

Solvation input


CPCM Dielectric	-0.02476087Eh
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	-1079.75329447	Eh
Nuclear Repulsion	2140.47864136	Eh
Electronic Energy	-3220.23193583	Eh
One Electron Energy	-5720.37241143	Eh
Two Electron Energy	2500.14047560	Eh
Potential Energy	-2154.62085718	Eh
Kinetic Energy	1074.86756271	Eh
Virial Ratio	2.00454543
Dispersion correction	-0.024955740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.46467	-17.28296	0.18171
y	23.26180	-22.91511	0.34669
z	-5.25546	5.88980	0.63434
μ [Debye]			1.89462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75329447	Eh
Final Single Point Energy	-1079.77825021
CPCM Dielectric	-0.02476087	Eh
Nuclear Repulsion	2140.47864136	Eh
Dispersion correction	-0.024955740	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License