Resmethrin_RR_CONF783_octanol

Title:	Resmethrin_RR_CONF783_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409290
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_CONF783_octanol
O	1.496127	-1.695170	0.609262
O	1.592201	-1.265486	-1.584121
O	-2.849520	-2.393402	1.136996
C	2.214177	1.623224	-0.523896
C	3.467371	0.972377	-1.026182
C	2.597091	0.240378	-0.021719
C	2.304933	2.740391	0.487574
C	1.060557	1.800182	-1.481300
C	4.812780	1.424145	-0.625018
C	1.852948	-0.961510	-0.442993
C	5.890189	1.525612	-1.411008
C	7.196444	2.012319	-0.858365
C	5.924787	1.193654	-2.871606
C	0.695832	-2.868604	0.388978
C	-0.752239	-2.534037	0.423355
C	-1.519079	-1.770998	-0.519465
C	-1.619738	-2.876787	1.403574
C	-2.780871	-1.716703	-0.033735
C	-4.021441	-1.054715	-0.511822
C	-4.507240	-0.005019	0.458527
C	-5.614680	-0.239415	1.265366
C	-3.829108	1.205755	0.582127
C	-6.041803	0.717186	2.177952
C	-4.253642	2.163335	1.490760
C	-5.362274	1.920917	2.293237
H	3.383617	0.586775	-2.036243
H	2.956536	0.213983	1.001141
H	2.568416	3.679932	-0.003223
H	3.041160	2.555719	1.268850
H	1.340589	2.885877	0.978737
H	1.065488	1.083448	-2.299325
H	1.104098	2.797493	-1.923826
H	0.102256	1.714646	-0.963150
H	4.930445	1.700143	0.418855
H	7.971548	1.246476	-0.950584
H	7.557694	2.883335	-1.411955
H	7.123790	2.290108	0.193276
H	6.118025	2.091613	-3.463507
H	6.742807	0.502879	-3.087831
H	5.007777	0.745089	-3.246147
H	0.946712	-3.544561	1.205707
H	0.979694	-3.354519	-0.545070
H	-1.176637	-1.320565	-1.437265
H	-1.505047	-3.446945	2.312882
H	-4.806804	-1.797540	-0.677908
H	-3.804996	-0.604840	-1.482430
H	-6.151130	-1.177168	1.179081
H	-2.960745	1.399913	-0.037853
H	-6.906392	0.519838	2.799064
H	-3.718795	3.101181	1.573145
H	-5.693938	2.668050	3.002986

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	1.331472
O1	C14	1.437339
O2	C10	1.209365
O3	C17	1.347994
O3	C18	1.353974
C4	C8	1.509561
C4	C7	1.509758
C4	C5	1.498796
C4	C6	1.520220
C5	C9	1.474840
C5	C6	1.517286
C5	H26	1.084402
C6	H27	1.084500
C6	C10	1.475044
C7	H28	1.092265
C7	H29	1.089278
C7	H30	1.091955
C8	H32	1.091950
C8	H31	1.087611
C8	H33	1.092766
C9	C11	1.337492
C9	H34	1.086136
C11	C12	1.499533
C11	C13	1.498246
C12	H36	1.093450
C12	H37	1.090135
C12	H35	1.093529
C13	H40	1.087382
C13	H39	1.092282
C13	H38	1.092711
C14	C15	1.486616
C14	H42	1.090475
C14	H41	1.089452
C15	C17	1.353093
C15	C16	1.434985
C16	H43	1.078199
C16	C18	1.353145
C17	H44	1.079386
C18	C19	1.485197
C19	H46	1.091474
C19	C20	1.509781
C19	H45	1.093695
C20	C22	1.393239
C20	C21	1.390091
C21	C23	1.389364
C21	H47	1.083792
C22	C24	1.386652
C22	H48	1.084494
C23	H49	1.082701
C23	C25	1.387090
C24	H50	1.082776
C24	C25	1.389892
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02529152Eh
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	-1079.75528434	Eh
Nuclear Repulsion	2076.13321970	Eh
Electronic Energy	-3155.88850405	Eh
One Electron Energy	-5591.41840418	Eh
Two Electron Energy	2435.52990013	Eh
Potential Energy	-2154.61893541	Eh
Kinetic Energy	1074.86365107	Eh
Virial Ratio	2.00455093
Dispersion correction	-0.022460481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.39665	-24.17387	0.22279
y	18.13209	-17.72975	0.40234
z	-7.34890	7.83649	0.48759
μ [Debye]			1.70367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75528434	Eh
Final Single Point Energy	-1079.77774482
CPCM Dielectric	-0.02529152	Eh
Nuclear Repulsion	2076.1332197	Eh
Dispersion correction	-0.022460481	Eh

Report data

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