Resmethrin_RR_CONF1132_octanol

Title:	Resmethrin_RR_CONF1132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445437
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_CONF1132_octanol
O	1.118264	-1.086646	-0.138384
O	3.174301	-1.902688	-0.437763
O	-2.677087	-1.992780	1.734265
C	3.546038	0.848008	-1.965920
C	4.205277	0.872560	-0.630528
C	2.756669	0.436715	-0.730375
C	3.112452	2.151064	-2.593741
C	3.976103	-0.183714	-2.978661
C	4.561605	2.134419	0.068470
C	2.408521	-0.965485	-0.438010
C	4.539607	2.304346	1.393006
C	4.945690	3.601927	2.021743
C	4.110579	1.239096	2.354346
C	0.647692	-2.381772	0.271256
C	-0.794136	-2.245233	0.592465
C	-1.893633	-2.201041	-0.323579
C	-1.338013	-2.112363	1.824478
C	-3.012444	-2.048626	0.423251
C	-4.448884	-1.886744	0.073476
C	-4.850409	-0.432601	-0.012901
C	-4.953351	0.195174	-1.250370
C	-5.091868	0.312109	1.139165
C	-5.290849	1.539128	-1.338714
C	-5.426825	1.656239	1.053853
C	-5.526770	2.274603	-0.185833
H	4.889170	0.044381	-0.458066
H	2.014533	1.158324	-0.407610
H	3.937568	2.608383	-3.144254
H	2.762527	2.875613	-1.857977
H	2.298638	1.983704	-3.302017
H	3.150776	-0.451757	-3.641624
H	4.353454	-1.098127	-2.525766
H	4.775687	0.223911	-3.600913
H	4.892284	2.962602	-0.552701
H	4.135404	4.014331	2.629130
H	5.794862	3.462669	2.696182
H	5.225244	4.350751	1.280529
H	3.909152	0.280852	1.878467
H	4.876319	1.076974	3.117361
H	3.205939	1.542733	2.888786
H	1.208439	-2.720787	1.145036
H	0.802723	-3.104839	-0.532086
H	-1.848483	-2.276084	-1.399181
H	-0.910007	-2.098060	2.815187
H	-5.069092	-2.407116	0.807911
H	-4.622594	-2.373402	-0.887173
H	-4.770117	-0.373046	-2.155069
H	-5.021891	-0.161031	2.111808
H	-5.371435	2.010687	-2.310074
H	-5.613061	2.221794	1.958190
H	-5.790035	3.322519	-0.252277

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	1.437565
O1	C10	1.330120
O2	C10	1.210276
O3	C17	1.347426
O3	C18	1.354378
C4	C5	1.489453
C4	C8	1.508327
C4	C6	1.522773
C4	C7	1.510004
C5	H26	1.087811
C5	C6	1.516046
C5	C9	1.485886
C6	H27	1.084280
C6	C10	1.474059
C7	H28	1.092255
C7	H29	1.090306
C7	H30	1.091768
C8	H33	1.092104
C8	H32	1.087961
C8	H31	1.092031
C9	H34	1.086779
C9	C11	1.335573
C11	C13	1.497664
C11	C12	1.497975
C12	H37	1.090085
C12	H36	1.093322
C12	H35	1.093416
C13	H40	1.093707
C13	H38	1.088699
C13	H39	1.093084
C14	C15	1.483471
C14	H42	1.091888
C14	H41	1.092181
C15	C17	1.353260
C15	C16	1.431776
C16	H43	1.079162
C16	C18	1.353781
C17	H44	1.079304
C18	C19	1.487249
C19	C20	1.511031
C19	H46	1.090806
C19	H45	1.093087
C20	C22	1.392893
C20	C21	1.391412
C21	C23	1.388496
C21	H47	1.083941
C22	H48	1.083879
C22	C24	1.387862
C23	C25	1.387702
C23	H49	1.082775
C24	H50	1.082757
C24	C25	1.388951
C25	H51	1.082521

Solvation input


CPCM Dielectric	-0.02563336Eh
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	-1079.75362166	Eh
Nuclear Repulsion	2046.12578065	Eh
Electronic Energy	-3125.87940231	Eh
One Electron Energy	-5531.27745296	Eh
Two Electron Energy	2405.39805065	Eh
Potential Energy	-2154.61449739	Eh
Kinetic Energy	1074.86087573	Eh
Virial Ratio	2.00455198
Dispersion correction	-0.021863234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.55893	-22.27387	-0.71494
y	16.02937	-15.37219	0.65718
z	-3.45171	3.43013	-0.02157
μ [Debye]			2.46893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75362166	Eh
Final Single Point Energy	-1079.77548489
CPCM Dielectric	-0.02563336	Eh
Nuclear Repulsion	2046.12578065	Eh
Dispersion correction	-0.021863234	Eh

Report data

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