Resmethrin_RR_CONF284_octanol

Title:	Resmethrin_RR_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462950
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF284_octanol
O	1.853009	-2.045198	-0.231193
O	2.185004	-0.674518	1.504711
O	-2.472809	-1.327985	-0.847964
C	4.772906	0.210873	0.002494
C	3.654200	1.086432	-0.437723
C	3.488473	-0.433105	-0.488407
C	5.959108	0.027030	-0.914237
C	5.152660	0.181360	1.463151
C	3.657602	1.869398	-1.695612
C	2.471434	-1.037995	0.386780
C	2.538879	2.288892	-2.293919
C	2.573003	3.121434	-3.536906
C	1.178466	1.960328	-1.744785
C	0.705131	-2.632355	0.402119
C	-0.526265	-1.864551	0.075237
C	-0.902172	-0.547086	0.502354
C	-1.521467	-2.277865	-0.743577
C	-2.087109	-0.273924	-0.091278
C	-3.005935	0.890932	-0.018084
C	-4.231651	0.582486	0.808221
C	-4.177280	0.668794	2.197098
C	-5.417060	0.172079	0.207269
C	-5.285795	0.356220	2.969890
C	-6.528624	-0.143153	0.978690
C	-6.465871	-0.053802	2.362078
H	3.092687	1.537915	0.377395
H	3.547388	-0.874783	-1.476489
H	6.483661	-0.900952	-0.678300
H	6.671017	0.846376	-0.793409
H	5.677293	-0.015835	-1.966528
H	4.331824	0.441811	2.126492
H	5.956458	0.898463	1.642494
H	5.523674	-0.803442	1.754184
H	4.618877	2.131383	-2.127887
H	2.061517	4.075806	-3.383659
H	3.590917	3.334009	-3.864146
H	2.050653	2.622052	-4.357285
H	1.097424	0.912489	-1.449624
H	0.947707	2.556766	-0.857759
H	0.392459	2.157776	-2.474354
H	0.861182	-2.714625	1.478381
H	0.639689	-3.641335	-0.003063
H	-0.365293	0.110046	1.167030
H	-1.676854	-3.188829	-1.301261
H	-3.298982	1.202224	-1.024245
H	-2.455329	1.723259	0.422759
H	-3.258754	0.985727	2.678063
H	-5.475405	0.101386	-0.872657
H	-5.228578	0.432829	4.048392
H	-7.444322	-0.461752	0.496721
H	-7.332152	-0.297176	2.963871

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	1.333716
O1	C14	1.436475
O2	C10	1.209929
O3	C17	1.348414
O3	C18	1.353655
C4	C8	1.509504
C4	C6	1.518374
C4	C7	1.510387
C4	C5	1.487245
C5	C9	1.481665
C5	H26	1.087911
C5	C6	1.529388
C6	H27	1.083908
C6	C10	1.471806
C7	H29	1.092127
C7	H30	1.090217
C7	H28	1.091775
C8	H31	1.087027
C8	H33	1.091873
C8	H32	1.092013
C9	H34	1.086070
C9	C11	1.336221
C11	C13	1.503405
C11	C12	1.496432
C12	H36	1.090148
C12	H37	1.093277
C12	H35	1.093585
C13	H39	1.093528
C13	H38	1.091629
C13	H40	1.090442
C14	H41	1.090624
C14	C15	1.487518
C14	H42	1.089264
C15	C17	1.353407
C15	C16	1.435078
C16	C18	1.353179
C16	H43	1.077894
C17	H44	1.079357
C18	C19	1.485425
C19	C20	1.510066
C19	H46	1.090999
C19	H45	1.093224
C20	C21	1.392618
C20	C22	1.390961
C21	H47	1.084188
C21	C23	1.386981
C22	H48	1.083809
C22	C24	1.389257
C23	C25	1.389292
C23	H49	1.082732
C24	C25	1.387690
C24	H50	1.082729
C25	H51	1.082510

Solvation input


CPCM Dielectric	-0.02407068Eh
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	-1079.75168831	Eh
Nuclear Repulsion	2106.56659006	Eh
Electronic Energy	-3186.31827837	Eh
One Electron Energy	-5652.31850686	Eh
Two Electron Energy	2466.00022849	Eh
Potential Energy	-2154.61456549	Eh
Kinetic Energy	1074.86287718	Eh
Virial Ratio	2.00454831
Dispersion correction	-0.024162658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86259	-19.75589	0.10671
y	12.41347	-12.31459	0.09888
z	-7.29299	6.40926	-0.88372
μ [Debye]			2.27647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75168831	Eh
Final Single Point Energy	-1079.77585097
CPCM Dielectric	-0.02407068	Eh
Nuclear Repulsion	2106.56659006	Eh
Dispersion correction	-0.024162658	Eh

Report data

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