Resmethrin_RS_CONF65_octanol

Title:	Resmethrin_RS_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404815
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_CONF65_octanol
O	2.141609	2.057820	0.185151
O	2.183156	0.281688	1.539990
O	-2.023095	1.545630	-1.190487
C	4.885994	-0.458358	0.229686
C	3.863979	-0.929415	-0.745552
C	3.808749	0.511188	-0.208002
C	4.937044	-1.011453	1.632755
C	6.259378	-0.147528	-0.320727
C	2.816929	-1.922165	-0.410592
C	2.654718	0.903245	0.617130
C	1.688596	-2.062402	-1.111843
C	0.674315	-3.106684	-0.766675
C	1.364619	-1.173296	-2.280941
C	0.908846	2.513411	0.765928
C	-0.265866	1.856728	0.130411
C	-0.770461	0.527202	0.323232
C	-1.071882	2.417511	-0.802152
C	-1.834196	0.394415	-0.503057
C	-2.808282	-0.706287	-0.727599
C	-4.100747	-0.478888	0.020152
C	-5.077267	0.377292	-0.482628
C	-4.320348	-1.099052	1.246417
C	-6.246028	0.610965	0.228680
C	-5.490342	-0.870673	1.957986
C	-6.456537	-0.012499	1.451573
H	4.187530	-0.952942	-1.783484
H	4.123975	1.272131	-0.912344
H	5.584321	-1.890873	1.652483
H	5.366312	-0.276807	2.316863
H	3.971358	-1.305743	2.032144
H	6.772122	0.590960	0.298965
H	6.876908	-1.047966	-0.343240
H	6.213976	0.246117	-1.337308
H	2.996121	-2.583514	0.431259
H	0.973222	-3.707066	0.092889
H	0.501493	-3.783491	-1.608034
H	-0.292476	-2.649418	-0.538176
H	0.363731	-1.365867	-2.667883
H	2.063456	-1.323058	-3.108360
H	1.415652	-0.114763	-2.015917
H	0.889520	3.585399	0.573644
H	0.918243	2.369638	1.846954
H	-0.398479	-0.226667	0.997613
H	-1.084460	3.392119	-1.265957
H	-2.348856	-1.636842	-0.391973
H	-3.004438	-0.817326	-1.797529
H	-4.926990	0.863932	-1.439338
H	-3.568610	-1.768477	1.648649
H	-6.996098	1.279426	-0.175011
H	-5.646919	-1.365282	2.908426
H	-7.369626	0.166678	2.004847

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	1.436861
O1	C10	1.335264
O2	C10	1.208460
O3	C18	1.354082
O3	C17	1.347511
C4	C8	1.511871
C4	C6	1.513951
C4	C7	1.509014
C4	C5	1.489127
C5	C9	1.481237
C5	H26	1.087447
C5	C6	1.538619
C6	H27	1.083743
C6	C10	1.471849
C7	H30	1.085665
C7	H28	1.092125
C7	H29	1.091778
C8	H31	1.091920
C8	H33	1.091080
C8	H32	1.092080
C9	C11	1.335872
C9	H34	1.085452
C11	C13	1.504081
C11	C12	1.496139
C12	H36	1.093536
C12	H37	1.093613
C12	H35	1.090254
C13	H39	1.093354
C13	H40	1.092398
C13	H38	1.090222
C14	H41	1.089268
C14	H42	1.090585
C14	C15	1.488309
C15	C16	1.435073
C15	C17	1.354184
C16	H43	1.077719
C16	C18	1.353484
C17	H44	1.079414
C18	C19	1.486878
C19	H45	1.090711
C19	H46	1.093415
C19	C20	1.510400
C20	C22	1.391601
C20	C21	1.392632
C21	H47	1.083834
C21	C23	1.388007
C22	H48	1.083988
C22	C24	1.388299
C23	H49	1.082780
C23	C25	1.388700
C24	H50	1.082816
C24	C25	1.387966
C25	H51	1.082565

Solvation input


CPCM Dielectric	-0.02532091Eh
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	-1079.74876173	Eh
Nuclear Repulsion	2164.31284145	Eh
Electronic Energy	-3244.06160319	Eh
One Electron Energy	-5768.12253435	Eh
Two Electron Energy	2524.06093117	Eh
Potential Energy	-2154.60679611	Eh
Kinetic Energy	1074.85803438	Eh
Virial Ratio	2.00455011
Dispersion correction	-0.026636926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.56058	-16.33923	0.22136
y	-12.37036	12.54250	0.17214
z	-3.05404	2.20651	-0.84753
μ [Debye]			2.26909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74876173	Eh
Final Single Point Energy	-1079.77539866
CPCM Dielectric	-0.02532091	Eh
Nuclear Repulsion	2164.31284145	Eh
Dispersion correction	-0.026636926	Eh

Report data

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