Resmethrin_RR_CONF409_octanol

Title:	Resmethrin_RR_CONF409_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405240
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_CONF409_octanol
O	1.707967	-2.221313	-0.305910
O	0.797543	-0.969519	-1.919015
O	-2.758876	-2.525640	0.086576
C	2.173728	1.271617	-0.115252
C	2.876558	1.113225	-1.431002
C	2.599645	-0.108406	-0.594004
C	2.946240	1.823784	1.057149
C	0.719940	1.672005	-0.110284
C	4.279160	1.557474	-1.629210
C	1.605801	-1.108573	-1.032107
C	4.645690	2.710285	-2.195737
C	6.090624	3.070463	-2.362477
C	3.674318	3.730064	-2.705510
C	0.766129	-3.275083	-0.544754
C	-0.580938	-2.926639	-0.023958
C	-0.912644	-2.509453	1.305911
C	-1.743587	-2.909388	-0.713574
C	-2.245775	-2.273910	1.313994
C	-3.172870	-1.740417	2.341889
C	-3.695958	-0.362130	1.999497
C	-2.846784	0.612190	1.479975
C	-5.029815	-0.034485	2.219733
C	-3.318076	1.882883	1.186909
C	-5.505011	1.238913	1.931239
C	-4.651076	2.201898	1.412626
H	2.225978	1.220283	-2.294404
H	3.443167	-0.526301	-0.054107
H	2.479701	1.528944	1.999591
H	2.963229	2.915767	1.023971
H	3.980327	1.480004	1.078396
H	0.217153	1.296036	0.783407
H	0.170018	1.318331	-0.980090
H	0.639567	2.761057	-0.095686
H	5.058986	0.887470	-1.277865
H	6.338243	3.231911	-3.415194
H	6.324346	4.005056	-1.845203
H	6.755924	2.297962	-1.976394
H	2.633327	3.462169	-2.531137
H	3.850496	4.698058	-2.228755
H	3.804173	3.889943	-3.779355
H	1.183769	-4.130465	-0.013762
H	0.725095	-3.529516	-1.605691
H	-0.240133	-2.386281	2.140821
H	-1.988338	-3.139784	-1.739002
H	-2.632677	-1.706090	3.291273
H	-4.013927	-2.422671	2.492500
H	-1.805287	0.376322	1.295437
H	-5.706391	-0.781662	2.618333
H	-2.641585	2.623800	0.778621
H	-6.546416	1.475992	2.108924
H	-5.021360	3.192890	1.182970

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	1.433365
O1	C10	1.332663
O2	C10	1.207983
O3	C17	1.348449
O3	C18	1.353956
C4	C6	1.521536
C4	C5	1.500085
C4	C7	1.508704
C4	C8	1.507924
C5	C6	1.506529
C5	H26	1.086360
C5	C9	1.484566
C6	C10	1.476480
C6	H27	1.085198
C7	H28	1.092148
C7	H29	1.092619
C7	H30	1.089941
C8	H31	1.092168
C8	H33	1.092111
C8	H32	1.088146
C9	C11	1.335766
C9	H34	1.086498
C11	C12	1.498454
C11	C13	1.497792
C12	H35	1.093432
C12	H36	1.093464
C12	H37	1.090157
C13	H39	1.093319
C13	H40	1.093420
C13	H38	1.088961
C14	H42	1.091791
C14	H41	1.089979
C14	C15	1.485675
C15	C17	1.351895
C15	C16	1.432698
C16	C18	1.353804
C16	H43	1.079128
C17	H44	1.079114
C18	C19	1.483472
C19	C20	1.513449
C19	H45	1.092848
C19	H46	1.093403
C20	C22	1.391053
C20	C21	1.392946
C21	C23	1.386602
C21	H47	1.083699
C22	C24	1.389454
C22	H48	1.083933
C23	C25	1.389103
C23	H49	1.083188
C24	C25	1.387626
C24	H50	1.082729
C25	H51	1.082551

Solvation input


CPCM Dielectric	-0.02654010Eh
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	-1079.75320305	Eh
Nuclear Repulsion	2120.71536665	Eh
Electronic Energy	-3200.46856970	Eh
One Electron Energy	-5680.73052625	Eh
Two Electron Energy	2480.26195654	Eh
Potential Energy	-2154.61990773	Eh
Kinetic Energy	1074.86670468	Eh
Virial Ratio	2.00454614
Dispersion correction	-0.024487164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.64728	-19.95493	0.69235
y	22.43445	-22.28926	0.14519
z	-2.61482	3.63216	1.01733
μ [Debye]			3.14957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75320305	Eh
Final Single Point Energy	-1079.77769022
CPCM Dielectric	-0.0265401	Eh
Nuclear Repulsion	2120.71536665	Eh
Dispersion correction	-0.024487164	Eh

Report data

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