Resmethrin_RR_CONF134_octanol

Title:	Resmethrin_RR_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445422
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_CONF134_octanol
O	1.707665	-2.002463	-0.576665
O	2.489759	-1.133411	1.328368
O	-1.774785	-0.317011	1.604639
C	4.877169	-0.170092	-0.488968
C	3.880102	0.925837	-0.341059
C	3.411206	-0.453874	-0.774910
C	5.775671	-0.183880	-1.702463
C	5.540017	-0.732755	0.744209
C	3.769158	2.059220	-1.295477
C	2.526406	-1.214440	0.122403
C	2.610757	2.600985	-1.681192
C	2.558450	3.734149	-2.658358
C	1.279293	2.109697	-1.197830
C	0.632547	-2.642767	0.126209
C	-0.433024	-1.663188	0.463172
C	-1.256304	-0.932274	-0.455484
C	-0.792380	-1.235880	1.694526
C	-2.048641	-0.129444	0.292678
C	-3.119551	0.843186	-0.046406
C	-4.462543	0.414302	0.492414
C	-5.261926	-0.467225	-0.230155
C	-4.906937	0.859340	1.733399
C	-6.482627	-0.891867	0.274478
C	-6.127132	0.434408	2.242292
C	-6.919423	-0.441373	1.513526
H	3.626889	1.161725	0.690535
H	3.167158	-0.553737	-1.826499
H	6.657348	0.438884	-1.535769
H	5.276151	0.181603	-2.600116
H	6.124561	-1.197351	-1.910165
H	5.775134	-1.791417	0.615170
H	4.933160	-0.630749	1.640937
H	6.481058	-0.209075	0.926334
H	4.694934	2.469351	-1.689839
H	2.114466	4.624586	-2.205242
H	3.545938	4.003296	-3.033416
H	1.929715	3.480064	-3.516199
H	0.613588	2.946248	-0.976400
H	0.783157	1.515913	-1.969993
H	1.347236	1.497572	-0.301356
H	0.996287	-3.157265	1.017028
H	0.266725	-3.397790	-0.568815
H	-1.256323	-1.003698	-1.532166
H	-0.449471	-1.488770	2.685760
H	-3.157533	0.931397	-1.133023
H	-2.862579	1.833110	0.341317
H	-4.926719	-0.824243	-1.197227
H	-4.297160	1.548157	2.306272
H	-7.095446	-1.573601	-0.301647
H	-6.459854	0.790800	3.208915
H	-7.872221	-0.770575	1.907931

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	1.334171
O1	C14	1.435235
O2	C10	1.209240
O3	C18	1.353300
O3	C17	1.348154
C4	C7	1.509989
C4	C6	1.520310
C4	C8	1.508868
C4	C5	1.488986
C5	H26	1.088093
C5	C9	1.485860
C5	C6	1.520425
C6	C10	1.471904
C6	H27	1.084146
C7	H29	1.090357
C7	H30	1.091782
C7	H28	1.092235
C8	H33	1.092231
C8	H31	1.092106
C8	H32	1.087567
C9	C11	1.335731
C9	H34	1.086642
C11	C12	1.497214
C11	C13	1.499266
C12	H35	1.093304
C12	H37	1.093507
C12	H36	1.090065
C13	H40	1.087648
C13	H38	1.091793
C13	H39	1.093145
C14	H41	1.091134
C14	C15	1.486123
C14	H42	1.089470
C15	C17	1.352021
C15	C16	1.433860
C16	H43	1.079048
C16	C18	1.353544
C17	H44	1.078928
C18	C19	1.485879
C19	C20	1.509270
C19	H45	1.090853
C19	H46	1.093761
C20	C22	1.391254
C20	C21	1.392196
C21	H47	1.083999
C21	C23	1.387475
C22	H48	1.083734
C22	C24	1.388674
C23	C25	1.388876
C23	H49	1.082695
C24	C25	1.387738
C24	H50	1.082626
C25	H51	1.082476

Solvation input


CPCM Dielectric	-0.02504245Eh
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	-1079.75304282	Eh
Nuclear Repulsion	2106.22165693	Eh
Electronic Energy	-3185.97469975	Eh
One Electron Energy	-5651.75903009	Eh
Two Electron Energy	2465.78433033	Eh
Potential Energy	-2154.63384708	Eh
Kinetic Energy	1074.88080426	Eh
Virial Ratio	2.00453282
Dispersion correction	-0.024265997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79981	-19.00216	-0.20236
y	10.85767	-10.70217	0.15550
z	-11.15261	9.85401	-1.29860
μ [Debye]			3.36391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75304282	Eh
Final Single Point Energy	-1079.77730881
CPCM Dielectric	-0.02504245	Eh
Nuclear Repulsion	2106.22165693	Eh
Dispersion correction	-0.024265997	Eh

Report data

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