Resmethrin_RR_CONF1075_octanol

Title:	Resmethrin_RR_CONF1075_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445443
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_CONF1075_octanol
O	0.984000	0.595989	-0.652800
O	2.260845	2.391947	-1.007844
O	-3.293419	-0.546731	-0.707424
C	4.405492	0.547158	0.403380
C	4.660240	0.604468	-1.064165
C	3.269708	0.262357	-0.571490
C	4.884334	-0.650989	1.187276
C	4.429228	1.826471	1.203578
C	5.479733	-0.420829	-1.761996
C	2.159095	1.209977	-0.769908
C	5.251805	-0.889455	-2.991803
C	6.153503	-1.911572	-3.613861
C	4.101618	-0.451454	-3.844886
C	-0.200323	1.397870	-0.768606
C	-1.360320	0.517365	-0.489903
C	-1.625422	-0.220402	0.709477
C	-2.407366	0.273435	-1.309785
C	-2.809724	-0.847542	0.520708
C	-3.646327	-1.711818	1.394365
C	-4.815016	-0.955933	1.981736
C	-6.001455	-0.807780	1.268655
C	-4.707480	-0.361088	3.235573
C	-7.056892	-0.076927	1.797150
C	-5.762288	0.367344	3.767925
C	-6.939935	0.514767	3.047800
H	4.743459	1.612969	-1.463792
H	2.981997	-0.781194	-0.635134
H	5.920839	-0.517340	1.504974
H	4.829019	-1.577240	0.614948
H	4.280707	-0.784620	2.087129
H	3.747435	1.772054	2.054939
H	4.166563	2.704533	0.617742
H	5.433631	1.990199	1.599761
H	6.348943	-0.791153	-1.224762
H	5.596618	-2.813157	-3.883170
H	6.595958	-1.535130	-4.540081
H	6.965679	-2.204985	-2.948560
H	3.486265	0.316420	-3.379043
H	4.460008	-0.055869	-4.798923
H	3.454873	-1.298702	-4.089097
H	-0.273320	1.829446	-1.769518
H	-0.155966	2.219944	-0.050004
H	-1.012992	-0.270984	1.596367
H	-2.645604	0.602463	-2.309602
H	-3.011939	-2.094535	2.194821
H	-4.002594	-2.578127	0.830543
H	-6.105340	-1.271004	0.294391
H	-3.790181	-0.470468	3.802812
H	-7.973816	0.028414	1.231023
H	-5.664026	0.820140	4.746568
H	-7.763577	1.083044	3.460951

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	1.330994
O1	C14	1.434937
O2	C10	1.209967
O3	C18	1.353793
O3	C17	1.349296
C4	C6	1.523643
C4	C8	1.509146
C4	C5	1.490594
C4	C7	1.509748
C5	C6	1.514380
C5	H26	1.087980
C5	C9	1.486530
C6	C10	1.473368
C6	H27	1.084356
C7	H29	1.090211
C7	H28	1.092308
C7	H30	1.091768
C8	H33	1.092059
C8	H32	1.087745
C8	H31	1.092071
C9	H34	1.086870
C9	C11	1.335660
C11	C13	1.497506
C11	C12	1.498245
C12	H36	1.093325
C12	H37	1.090113
C12	H35	1.093391
C13	H38	1.088715
C13	H39	1.093214
C13	H40	1.093502
C14	H42	1.092777
C14	H41	1.092434
C14	C15	1.482753
C15	C17	1.352041
C15	C16	1.432861
C16	C18	1.353333
C16	H43	1.078982
C17	H44	1.079190
C18	C19	1.486659
C19	H45	1.090711
C19	C20	1.510695
C19	H46	1.093304
C20	C22	1.391945
C20	C21	1.392146
C21	C23	1.388308
C21	H47	1.083771
C22	H48	1.084049
C22	C24	1.388032
C23	C25	1.388491
C23	H49	1.082749
C24	C25	1.388224
C24	H50	1.082784
C25	H51	1.082598

Solvation input


CPCM Dielectric	-0.02551525Eh
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	-1079.75430855	Eh
Nuclear Repulsion	2015.40805428	Eh
Electronic Energy	-3095.16236283	Eh
One Electron Energy	-5469.71418736	Eh
Two Electron Energy	2374.55182453	Eh
Potential Energy	-2154.61195837	Eh
Kinetic Energy	1074.85764983	Eh
Virial Ratio	2.00455563
Dispersion correction	-0.021805660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74829	-28.74446	0.00383
y	-4.75401	3.68270	-1.07132
z	-4.04352	4.36747	0.32395
μ [Debye]			2.84486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75430855	Eh
Final Single Point Energy	-1079.77611421
CPCM Dielectric	-0.02551525	Eh
Nuclear Repulsion	2015.40805428	Eh
Dispersion correction	-0.021805660	Eh

Report data

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