Resmethrin_RR_CONF995_octanol

Title:	Resmethrin_RR_CONF995_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445219
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_CONF995_octanol
O	1.008128	-1.039125	0.110768
O	3.072227	-1.791030	-0.293451
O	-2.881985	-2.203996	1.700486
C	3.112162	0.918151	-1.979747
C	3.968988	1.010495	-0.750789
C	2.541257	0.522032	-0.630074
C	2.539199	2.174242	-2.588739
C	3.449944	-0.135345	-3.005759
C	4.358966	2.286480	-0.120936
C	2.273125	-0.884062	-0.268901
C	5.598791	2.586684	0.277026
C	5.908820	3.894591	0.937638
C	6.761568	1.644138	0.104754
C	0.585222	-2.339879	0.549414
C	-0.883266	-2.271925	0.743915
C	-1.883833	-2.135318	-0.272315
C	-1.554646	-2.304702	1.917469
C	-3.077080	-2.099031	0.364702
C	-4.473942	-1.920146	-0.109860
C	-5.015139	-0.559243	0.258685
C	-4.742317	0.544986	-0.544593
C	-5.752461	-0.375506	1.423798
C	-5.199459	1.806619	-0.193153
C	-6.210080	0.886785	1.779316
C	-5.934161	1.981739	0.972541
H	4.709544	0.220125	-0.680056
H	1.824039	1.227148	-0.223490
H	3.272453	2.654805	-3.239985
H	2.231405	2.904702	-1.841365
H	1.662755	1.938939	-3.196106
H	4.112312	0.289572	-3.762853
H	2.552630	-0.488555	-3.518713
H	3.957595	-1.000261	-2.582877
H	3.572065	3.017886	0.038818
H	5.025544	4.524642	1.044052
H	6.333051	3.738911	1.933610
H	6.657391	4.454720	0.370417
H	7.694023	2.102396	0.434403
H	6.633676	0.727002	0.684480
H	6.900204	1.346110	-0.936082
H	1.092321	-2.600792	1.481353
H	0.845870	-3.090480	-0.199447
H	-1.726015	-2.070660	-1.337773
H	-1.232210	-2.400885	2.942994
H	-5.115351	-2.703290	0.303331
H	-4.477969	-2.046067	-1.193483
H	-4.166788	0.415488	-1.454138
H	-5.975043	-1.225627	2.058047
H	-4.983248	2.654241	-0.831219
H	-6.783869	1.014172	2.688634
H	-6.291966	2.965653	1.247822

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	1.436392
O1	C10	1.329816
O2	C10	1.209032
O3	C17	1.348722
O3	C18	1.354031
C4	C8	1.508858
C4	C5	1.501005
C4	C6	1.518045
C4	C7	1.508947
C5	H26	1.085408
C5	C6	1.513798
C5	C9	1.475444
C6	H27	1.084851
C6	C10	1.476293
C7	H30	1.091978
C7	H28	1.092119
C7	H29	1.089439
C8	H33	1.088402
C8	H32	1.092269
C8	H31	1.092006
C9	C11	1.336287
C9	H34	1.086135
C11	C12	1.497714
C11	C13	1.506692
C12	H36	1.093695
C12	H35	1.090167
C12	H37	1.093546
C13	H40	1.091504
C13	H38	1.090019
C13	H39	1.092510
C14	C15	1.482871
C14	H41	1.092582
C14	H42	1.091848
C15	C17	1.352425
C15	C16	1.432662
C16	H43	1.079022
C16	C18	1.353124
C17	H44	1.079314
C18	C19	1.486080
C19	C20	1.510224
C19	H46	1.090922
C19	H45	1.093365
C20	C21	1.392483
C20	C22	1.391004
C21	H47	1.084101
C21	C23	1.387158
C22	C24	1.388952
C22	H48	1.083753
C23	C25	1.388991
C23	H49	1.082746
C24	C25	1.387783
C24	H50	1.082737
C25	H51	1.082539

Solvation input


CPCM Dielectric	-0.02675616Eh
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	-1079.75440057	Eh
Nuclear Repulsion	2020.40242339	Eh
Electronic Energy	-3100.15682396	Eh
One Electron Energy	-5479.81380393	Eh
Two Electron Energy	2379.65697997	Eh
Potential Energy	-2154.61594576	Eh
Kinetic Energy	1074.86154518	Eh
Virial Ratio	2.00455208
Dispersion correction	-0.021105069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29183	-26.81356	-0.52173
y	17.27403	-16.64894	0.62509
z	-9.20064	8.87535	-0.32529
μ [Debye]			2.22861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75440057	Eh
Final Single Point Energy	-1079.77550564
CPCM Dielectric	-0.02675616	Eh
Nuclear Repulsion	2020.40242339	Eh
Dispersion correction	-0.021105069	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License