Resmethrin_RS_CONF14_octanol

Title:	Resmethrin_RS_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444963
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_RS_CONF14_octanol
O	1.992227	1.651192	-1.122499
O	2.575557	1.296365	1.003568
O	-1.658204	0.189737	0.880525
C	5.069505	-0.168850	-0.069426
C	3.975451	-1.168078	-0.232784
C	3.802099	0.258510	-0.776497
C	5.442245	0.362125	1.293390
C	6.268135	-0.313230	-0.979226
C	3.159167	-1.662619	0.904444
C	2.762932	1.109886	-0.174829
C	1.922524	-2.153605	0.787449
C	1.161987	-2.660609	1.974014
C	1.191303	-2.236002	-0.516938
C	0.825323	2.371018	-0.695028
C	-0.271224	1.439262	-0.316879
C	-1.123027	0.701766	-1.202895
C	-0.644556	1.076811	0.932810
C	-1.944934	-0.038921	-0.423196
C	-3.066520	-0.968157	-0.721446
C	-4.409055	-0.340001	-0.430673
C	-5.115633	0.304678	-1.441678
C	-4.941999	-0.355886	0.855571
C	-6.328918	0.923959	-1.175101
C	-6.153154	0.266432	1.126066
C	-6.849642	0.909693	0.111712
H	4.122221	-1.888913	-1.032846
H	3.873241	0.347966	-1.854475
H	5.839527	1.375992	1.214931
H	4.621079	0.385869	2.003184
H	6.228867	-0.263430	1.720756
H	6.768271	0.646883	-1.122463
H	6.995657	-1.005402	-0.550245
H	5.992664	-0.693063	-1.964199
H	3.613540	-1.638714	1.890392
H	0.258892	-2.064911	2.135590
H	1.753781	-2.630750	2.888925
H	0.827983	-3.690412	1.820365
H	1.135712	-3.272213	-0.863864
H	1.650843	-1.647081	-1.309267
H	0.159212	-1.896967	-0.405384
H	0.541858	2.971262	-1.558565
H	1.067399	3.053826	0.120195
H	-1.119808	0.728605	-2.281744
H	-0.296741	1.360348	1.913866
H	-2.949153	-1.890084	-0.145155
H	-3.003764	-1.243638	-1.774883
H	-4.711799	0.323966	-2.447477
H	-4.409932	-0.861211	1.653156
H	-6.867247	1.418894	-1.973571
H	-6.555334	0.245872	2.131131
H	-7.795713	1.392162	0.321865

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	1.336068
O1	C14	1.436157
O2	C10	1.207685
O3	C18	1.354322
O3	C17	1.348005
C4	C8	1.511719
C4	C6	1.512912
C4	C7	1.509350
C4	C5	1.490670
C5	C9	1.484647
C5	H26	1.086850
C5	C6	1.536499
C6	H27	1.084020
C6	C10	1.471976
C7	H28	1.091749
C7	H30	1.092124
C7	H29	1.085673
C8	H31	1.092003
C8	H33	1.091022
C8	H32	1.091978
C9	C11	1.335680
C9	H34	1.085873
C11	C12	1.497800
C11	C13	1.497631
C12	H37	1.093463
C12	H36	1.090034
C12	H35	1.093866
C13	H39	1.088940
C13	H38	1.094158
C13	H40	1.092063
C14	C15	1.487811
C14	H41	1.089193
C14	H42	1.090604
C15	C17	1.353688
C15	C16	1.433350
C16	H43	1.079188
C16	C18	1.353543
C17	H44	1.078814
C18	C19	1.486737
C19	H45	1.093543
C19	C20	1.510473
C19	H46	1.090668
C20	C21	1.391760
C20	C22	1.392374
C21	C23	1.388032
C21	H47	1.084014
C22	H48	1.083785
C22	C24	1.388288
C23	H49	1.082734
C23	C25	1.388252
C24	H50	1.082741
C24	C25	1.388450
C25	H51	1.082585

Solvation input


CPCM Dielectric	-0.02545808Eh
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	-1079.75052809	Eh
Nuclear Repulsion	2157.58971136	Eh
Electronic Energy	-3237.34023944	Eh
One Electron Energy	-5754.80151037	Eh
Two Electron Energy	2517.46127092	Eh
Potential Energy	-2154.61866076	Eh
Kinetic Energy	1074.86813267	Eh
Virial Ratio	2.00454232
Dispersion correction	-0.026392354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.60372	-16.73304	-0.12932
y	-10.57736	10.16508	-0.41229
z	0.60599	-1.79011	-1.18412
μ [Debye]			3.20393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75052809	Eh
Final Single Point Energy	-1079.77692044
CPCM Dielectric	-0.02545808	Eh
Nuclear Repulsion	2157.58971136	Eh
Dispersion correction	-0.026392354	Eh

Report data

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