Resmethrin_RR_CONF686_octanol

Title:	Resmethrin_RR_CONF686_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409316
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_CONF686_octanol
O	1.958456	-2.254667	-0.334064
O	1.814382	-0.817557	1.373507
O	-2.047233	-1.185719	-0.908932
C	4.395831	0.435104	0.100618
C	3.201086	1.191753	-0.364911
C	3.226139	-0.328101	-0.498310
C	5.649313	0.434490	-0.741429
C	4.684767	0.367805	1.580427
C	3.190465	2.040861	-1.579894
C	2.278745	-1.121137	0.300169
C	2.086711	2.509399	-2.169749
C	2.164984	3.396354	-3.374312
C	0.699196	2.203798	-1.694807
C	0.907301	-3.044410	0.217678
C	-0.422431	-2.418790	-0.035278
C	-1.634707	-2.660938	0.685007
C	-0.738091	-1.515766	-0.992722
C	-2.586711	-1.885957	0.111454
C	-4.016460	-1.641927	0.427962
C	-4.258509	-0.240334	0.939874
C	-3.660453	0.185369	2.124448
C	-5.071849	0.646927	0.244515
C	-3.874267	1.468137	2.604614
C	-5.289404	1.933699	0.723829
C	-4.692075	2.347655	1.904975
H	2.553295	1.532661	0.438071
H	3.398261	-0.710022	-1.498071
H	6.252769	1.321484	-0.536848
H	5.442282	0.411552	-1.811324
H	6.260961	-0.439500	-0.509326
H	5.157371	-0.579708	1.847101
H	3.797615	0.486869	2.197869
H	5.378532	1.166333	1.851324
H	4.153087	2.310762	-2.004205
H	3.194052	3.596123	-3.673399
H	1.646451	2.948769	-4.226435
H	1.676902	4.356897	-3.187504
H	0.092641	1.806284	-2.512761
H	0.666568	1.485029	-0.877165
H	0.195164	3.114103	-1.358222
H	1.059358	-3.219884	1.284763
H	0.988921	-4.010044	-0.283231
H	-1.771909	-3.319714	1.528496
H	-0.169985	-1.034803	-1.773752
H	-4.320762	-2.373301	1.179585
H	-4.636675	-1.824304	-0.453819
H	-3.018842	-0.493075	2.675474
H	-5.542330	0.331365	-0.679458
H	-3.402918	1.782427	3.527330
H	-5.926420	2.612436	0.170770
H	-4.859771	3.349581	2.279125

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	1.425847
O1	C10	1.337807
O2	C10	1.208242
O3	C17	1.352703
O3	C18	1.350021
C4	C5	1.488842
C4	C8	1.509254
C4	C6	1.519663
C4	C7	1.510053
C5	C9	1.482323
C5	H26	1.086569
C5	C6	1.525903
C6	H27	1.083980
C6	C10	1.471064
C7	H29	1.089983
C7	H30	1.091716
C7	H28	1.092141
C8	H31	1.091902
C8	H32	1.087405
C8	H33	1.091944
C9	H34	1.086061
C9	C11	1.336312
C11	C12	1.497928
C11	C13	1.498052
C12	H35	1.090111
C12	H36	1.093308
C12	H37	1.093510
C13	H40	1.093615
C13	H39	1.089143
C13	H38	1.093149
C14	H42	1.090881
C14	H41	1.092054
C14	C15	1.491165
C15	C17	1.353437
C15	C16	1.430755
C16	H43	1.079020
C16	C18	1.354943
C17	H44	1.078924
C18	C19	1.484557
C19	C20	1.511656
C19	H45	1.091991
C19	H46	1.093374
C20	C21	1.393596
C20	C22	1.390064
C21	C23	1.386279
C21	H47	1.084242
C22	C24	1.390271
C22	H48	1.083816
C23	C25	1.389912
C23	H49	1.082752
C24	C25	1.386819
C24	H50	1.082750
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02628485Eh
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	-1079.75228811	Eh
Nuclear Repulsion	2123.91549180	Eh
Electronic Energy	-3203.66777991	Eh
One Electron Energy	-5687.34265669	Eh
Two Electron Energy	2483.67487679	Eh
Potential Energy	-2154.60950707	Eh
Kinetic Energy	1074.85721897	Eh
Virial Ratio	2.00455416
Dispersion correction	-0.023538845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.09942	-16.97867	0.12074
y	13.76513	-14.12990	-0.36477
z	-6.13812	5.43905	-0.69907
μ [Debye]			2.02760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75228811	Eh
Final Single Point Energy	-1079.77582695
CPCM Dielectric	-0.02628485	Eh
Nuclear Repulsion	2123.9154918	Eh
Dispersion correction	-0.023538845	Eh

Report data

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