Resmethrin_RR_CONF26_octanol

Title:	Resmethrin_RR_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409423
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_CONF26_octanol
O	1.838735	-2.152599	-0.899429
O	2.254001	-1.689515	1.249325
O	-2.523117	-2.364296	-0.764139
C	4.124893	0.554866	0.095997
C	2.777066	1.118052	0.375314
C	2.900640	-0.147980	-0.464834
C	4.990586	1.229139	-0.941510
C	4.918066	-0.058237	1.223440
C	2.251430	2.362037	-0.237979
C	2.327790	-1.390219	0.079168
C	0.962173	2.527058	-0.547516
C	0.439800	3.811606	-1.109616
C	-0.043269	1.428374	-0.336568
C	1.009101	-3.272376	-0.546636
C	-0.395312	-2.827126	-0.338884
C	-0.966116	-2.157684	0.794206
C	-1.394187	-2.917359	-1.248237
C	-2.257064	-1.897756	0.479492
C	-3.351396	-1.194459	1.201121
C	-3.488682	0.253413	0.786179
C	-3.956571	0.595117	-0.481608
C	-3.130257	1.273385	1.662096
C	-4.057209	1.925033	-0.863701
C	-3.234372	2.606018	1.283907
C	-3.695167	2.936152	0.017851
H	2.408993	0.917340	1.379891
H	2.752634	-0.019741	-1.531030
H	5.551002	2.055277	-0.498469
H	4.410486	1.629653	-1.773482
H	5.715129	0.524548	-1.354431
H	5.550847	-0.871521	0.862187
H	4.294015	-0.448693	2.023971
H	5.574995	0.696643	1.660841
H	2.947930	3.179956	-0.399958
H	-0.325489	4.239310	-0.455582
H	1.225108	4.556294	-1.241170
H	-0.041603	3.649588	-2.077755
H	-0.136855	1.164591	0.719201
H	-1.033331	1.714972	-0.690696
H	0.237958	0.514397	-0.864338
H	1.408324	-3.791864	0.324763
H	1.071510	-3.949365	-1.397560
H	-0.478619	-1.903533	1.721671
H	-1.443957	-3.343539	-2.238679
H	-3.140539	-1.248519	2.269809
H	-4.296283	-1.721744	1.042076
H	-4.251612	-0.181046	-1.177865
H	-2.764170	1.024899	2.651542
H	-4.422810	2.172714	-1.852369
H	-2.952160	3.385979	1.979820
H	-3.775696	3.973704	-0.280557

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	1.333435
O1	C14	1.437587
O2	C10	1.210079
O3	C18	1.354645
O3	C17	1.347113
C4	C5	1.487224
C4	C7	1.510129
C4	C8	1.508690
C4	C6	1.518986
C5	C9	1.483213
C5	H26	1.088549
C5	C6	1.524453
C6	C10	1.472159
C6	H27	1.084032
C7	H30	1.091749
C7	H29	1.090461
C7	H28	1.092179
C8	H32	1.087541
C8	H31	1.091946
C8	H33	1.092117
C9	H34	1.086435
C9	C11	1.336125
C11	C12	1.496293
C11	C13	1.504167
C12	H37	1.093294
C12	H36	1.090218
C12	H35	1.093782
C13	H39	1.089848
C13	H38	1.092240
C13	H40	1.092238
C14	H42	1.089165
C14	H41	1.090222
C14	C15	1.487879
C15	C17	1.353815
C15	C16	1.434525
C16	H43	1.078164
C16	C18	1.353940
C17	H44	1.079390
C18	C19	1.487595
C19	C20	1.512401
C19	H45	1.090632
C19	H46	1.093680
C20	C21	1.393903
C20	C22	1.391417
C21	C23	1.387371
C21	H47	1.083629
C22	C24	1.389164
C22	H48	1.083867
C23	C25	1.389450
C23	H49	1.082809
C24	C25	1.387162
C24	H50	1.082718
C25	H51	1.082611

Solvation input


CPCM Dielectric	-0.02277017Eh
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	-1079.75057240	Eh
Nuclear Repulsion	2210.64201206	Eh
Electronic Energy	-3290.39258446	Eh
One Electron Energy	-5860.68536549	Eh
Two Electron Energy	2570.29278103	Eh
Potential Energy	-2154.60709185	Eh
Kinetic Energy	1074.85651945	Eh
Virial Ratio	2.00455322
Dispersion correction	-0.028198095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23399	-13.52481	-0.29083
y	16.72593	-16.39311	0.33282
z	-1.32912	0.64312	-0.68599
μ [Debye]			2.07424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7505724	Eh
Final Single Point Energy	-1079.7787705
CPCM Dielectric	-0.02277017	Eh
Nuclear Repulsion	2210.64201206	Eh
Dispersion correction	-0.028198095	Eh

Report data

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