Resmethrin_RR_CONF457_octanol

Title:	Resmethrin_RR_CONF457_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405223
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_CONF457_octanol
O	1.513219	-1.722459	0.032246
O	1.180119	-0.863516	-2.005423
O	-2.838638	-1.922275	-0.498449
C	1.935136	1.807868	-0.525566
C	3.087399	1.326851	-1.337790
C	2.415338	0.370374	-0.369812
C	2.196629	2.698340	0.665193
C	0.628012	2.114005	-1.215078
C	4.481008	1.781228	-1.095949
C	1.641319	-0.769601	-0.891054
C	5.575913	1.075819	-1.391857
C	6.947570	1.626565	-1.147906
C	5.535196	-0.300051	-1.981509
C	0.694234	-2.859842	-0.285624
C	-0.745016	-2.537030	-0.101527
C	-1.449868	-2.441484	1.142126
C	-1.644666	-2.205008	-1.056939
C	-2.714343	-2.065188	0.842601
C	-3.897530	-1.742560	1.678932
C	-4.194839	-0.260705	1.690549
C	-5.334610	0.247452	1.078788
C	-3.311994	0.624889	2.305934
C	-5.594193	1.613033	1.086323
C	-3.568190	1.987301	2.315900
C	-4.712216	2.486669	1.704602
H	2.845464	1.121523	-2.378037
H	2.945869	0.168726	0.553975
H	1.372452	2.632648	1.378307
H	2.279666	3.742719	0.356033
H	3.111427	2.436223	1.197140
H	-0.221363	1.926483	-0.554599
H	0.478091	1.539250	-2.126159
H	0.600698	3.170531	-1.490141
H	4.607574	2.774322	-0.673639
H	7.513206	0.984608	-0.467200
H	7.523585	1.674242	-2.075990
H	6.919064	2.628592	-0.719479
H	6.052815	-0.323381	-2.944298
H	6.057458	-1.012015	-1.336541
H	4.524244	-0.672956	-2.138835
H	1.011267	-3.630458	0.415657
H	0.901941	-3.218815	-1.294141
H	-1.057145	-2.628823	2.129739
H	-1.582460	-2.139406	-2.132025
H	-3.692831	-2.091370	2.693027
H	-4.773413	-2.294285	1.327447
H	-6.029842	-0.428622	0.594848
H	-2.416210	0.244255	2.783974
H	-6.487743	1.992506	0.606879
H	-2.874752	2.661555	2.802696
H	-4.913351	3.550342	1.712032

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	1.437156
O1	C10	1.332978
O2	C10	1.209687
O3	C17	1.348117
O3	C18	1.354359
C4	C7	1.509711
C4	C5	1.489562
C4	C6	1.523562
C4	C8	1.509212
C5	C9	1.485628
C5	H26	1.087569
C5	C6	1.517727
C6	C10	1.473208
C6	H27	1.084208
C7	H29	1.092338
C7	H30	1.090196
C7	H28	1.091840
C8	H32	1.087607
C8	H33	1.092086
C8	H31	1.092170
C9	C11	1.335657
C9	H34	1.086554
C11	C12	1.498091
C11	C13	1.497453
C12	H37	1.090147
C12	H36	1.093346
C12	H35	1.093350
C13	H38	1.093360
C13	H39	1.093451
C13	H40	1.088960
C14	H41	1.089107
C14	H42	1.090463
C14	C15	1.486452
C15	C16	1.432696
C15	C17	1.353669
C16	H43	1.079216
C16	C18	1.352853
C17	H44	1.078880
C18	C19	1.484409
C19	H45	1.091769
C19	C20	1.511430
C19	H46	1.093212
C20	C22	1.393697
C20	C21	1.389803
C21	C23	1.390055
C21	H47	1.083800
C22	H48	1.084359
C22	C24	1.386327
C23	C25	1.386864
C23	H49	1.082727
C24	H50	1.082795
C24	C25	1.389910
C25	H51	1.082548

Solvation input


CPCM Dielectric	-0.02448592Eh
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	-1079.75371390	Eh
Nuclear Repulsion	2107.40538325	Eh
Electronic Energy	-3187.15909715	Eh
One Electron Energy	-5654.26061060	Eh
Two Electron Energy	2467.10151346	Eh
Potential Energy	-2154.61720607	Eh
Kinetic Energy	1074.86349217	Eh
Virial Ratio	2.00454962
Dispersion correction	-0.023161830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29749	-22.84620	0.45129
y	13.98529	-14.08217	-0.09688
z	-1.41859	2.54209	1.12349
μ [Debye]			3.08730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7537139	Eh
Final Single Point Energy	-1079.77687573
CPCM Dielectric	-0.02448592	Eh
Nuclear Repulsion	2107.40538325	Eh
Dispersion correction	-0.023161830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License