Resmethrin_RR_CONF127_octanol

Title:	Resmethrin_RR_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462899
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_CONF127_octanol
O	1.645338	-1.823293	-0.676449
O	1.974812	-1.700696	1.531416
O	-2.585185	-2.417952	-0.582558
C	1.291343	1.266255	-0.181682
C	2.439895	0.930950	-1.093163
C	2.330819	0.239056	0.241059
C	1.305629	2.574075	0.570711
C	-0.099681	0.830604	-0.576910
C	3.561134	1.876797	-1.311110
C	1.976040	-1.181563	0.438328
C	3.794008	2.565073	-2.432368
C	4.965954	3.492455	-2.542929
C	2.933808	2.488109	-3.656514
C	0.997764	-3.106474	-0.564764
C	-0.444705	-2.907598	-0.264667
C	-1.057018	-2.642073	1.002816
C	-1.428652	-2.759501	-1.183695
C	-2.351489	-2.339230	0.748998
C	-3.438372	-1.800355	1.609466
C	-3.357876	-0.290687	1.635743
C	-3.901483	0.470761	0.604345
C	-2.658551	0.356322	2.650547
C	-3.743688	1.850089	0.586115
C	-2.500791	1.735676	2.635628
C	-3.040338	2.486773	1.600000
H	2.161847	0.331444	-1.953625
H	3.006020	0.590375	1.015127
H	0.946915	3.385695	-0.066552
H	2.298524	2.847826	0.926570
H	0.646020	2.523388	1.439838
H	-0.696294	0.570135	0.300401
H	-0.107721	-0.018743	-1.257232
H	-0.608609	1.652532	-1.084953
H	4.242238	2.017741	-0.476169
H	5.606791	3.220140	-3.386021
H	4.637261	4.519205	-2.726136
H	5.579819	3.492724	-1.642013
H	2.044854	1.873400	-3.524894
H	2.602458	3.486631	-3.953800
H	3.496651	2.087126	-4.504081
H	1.496989	-3.728509	0.178125
H	1.133116	-3.570702	-1.540214
H	-0.587995	-2.652693	1.973519
H	-1.447848	-2.863464	-2.257931
H	-3.317694	-2.198429	2.617702
H	-4.414115	-2.130537	1.246149
H	-4.451432	-0.015647	-0.192997
H	-2.226434	-0.225129	3.456992
H	-4.170703	2.428861	-0.223264
H	-1.954535	2.223354	3.433328
H	-2.915867	3.562019	1.584666

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	1.441658
O1	C10	1.328122
O2	C10	1.210100
O3	C17	1.347438
O3	C18	1.354198
C4	C6	1.521301
C4	C5	1.504127
C4	C7	1.508871
C4	C8	1.510280
C5	C9	1.483005
C5	H26	1.084948
C5	C6	1.506905
C6	C10	1.477478
C6	H27	1.085589
C7	H30	1.092261
C7	H29	1.089686
C7	H28	1.092477
C8	H32	1.088252
C8	H31	1.092459
C8	H33	1.092099
C9	C11	1.336104
C9	H34	1.086690
C11	C13	1.498132
C11	C12	1.498572
C12	H36	1.093535
C12	H35	1.093449
C12	H37	1.090174
C13	H39	1.093260
C13	H40	1.093595
C13	H38	1.088775
C14	H42	1.088729
C14	H41	1.089971
C14	C15	1.486717
C15	C17	1.354510
C15	C16	1.432461
C16	C18	1.353437
C16	H43	1.078128
C17	H44	1.079426
C18	C19	1.487315
C19	H46	1.092288
C19	H45	1.090672
C19	C20	1.512041
C20	C21	1.392513
C20	C22	1.391942
C21	C23	1.388444
C21	H47	1.083878
C22	C24	1.388427
C22	H48	1.084050
C23	H49	1.082780
C23	C25	1.388535
C24	H50	1.082844
C24	C25	1.388446
C25	H51	1.082535

Solvation input


CPCM Dielectric	-0.02531493Eh
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	-1079.74943108	Eh
Nuclear Repulsion	2207.24267178	Eh
Electronic Energy	-3286.99210286	Eh
One Electron Energy	-5853.74033618	Eh
Two Electron Energy	2566.74823332	Eh
Potential Energy	-2154.60644153	Eh
Kinetic Energy	1074.85701046	Eh
Virial Ratio	2.00455169
Dispersion correction	-0.028026243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17422	-12.58867	-0.41444
y	21.71303	-21.12983	0.58320
z	-9.94641	8.86252	-1.08390
μ [Debye]			3.30112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74943108	Eh
Final Single Point Energy	-1079.77745732
CPCM Dielectric	-0.02531493	Eh
Nuclear Repulsion	2207.24267178	Eh
Dispersion correction	-0.028026243	Eh

Report data

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