Resmethrin_RS_CONF62_octanol

Title:	Resmethrin_RS_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408960
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_CONF62_octanol
O	2.217718	2.085822	0.282261
O	1.688908	0.213173	1.378362
O	-1.566488	2.254751	-1.790432
C	4.437843	-0.869296	0.374262
C	3.456925	-1.178331	-0.700660
C	3.548828	0.248205	-0.137463
C	4.268897	-1.431877	1.764104
C	5.888081	-0.748286	-0.033465
C	2.264287	-2.027538	-0.477362
C	2.404026	0.802687	0.602491
C	1.136636	-1.927926	-1.184957
C	-0.040526	-2.807318	-0.904149
C	0.957405	-0.892570	-2.259275
C	1.020242	2.730232	0.745025
C	-0.154441	2.336666	-0.082015
C	-1.134901	1.320228	0.168529
C	-0.472050	2.859232	-1.289889
C	-1.969737	1.317863	-0.898844
C	-3.170301	0.521792	-1.277103
C	-3.796981	-0.186407	-0.106336
C	-3.820203	-1.574921	-0.039366
C	-4.388131	0.542714	0.924496
C	-4.421414	-2.225046	1.032040
C	-4.988694	-0.102176	1.994571
C	-5.007440	-1.490978	2.051803
H	3.869393	-1.234613	-1.705666
H	4.038584	0.965433	-0.785863
H	3.234689	-1.572562	2.064974
H	4.765093	-2.402808	1.826911
H	4.740854	-0.777496	2.499781
H	6.377295	-1.724160	-0.002339
H	5.996997	-0.357174	-1.046141
H	6.432093	-0.083008	0.640202
H	2.323448	-2.775343	0.307702
H	-0.339342	-3.369437	-1.793027
H	-0.908001	-2.208181	-0.611449
H	0.158653	-3.519582	-0.103254
H	1.823342	-0.826747	-2.920593
H	0.812789	0.104214	-1.832375
H	0.084814	-1.103117	-2.878708
H	1.226743	3.793959	0.635885
H	0.852310	2.529494	1.803707
H	-1.207127	0.687334	1.038572
H	-0.033905	3.646486	-1.884652
H	-2.902446	-0.206528	-2.049018
H	-3.905738	1.190035	-1.736332
H	-3.370690	-2.156922	-0.835409
H	-4.381678	1.626105	0.887258
H	-4.432357	-3.307114	1.065754
H	-5.446383	0.479562	2.784797
H	-5.479027	-1.995145	2.885646

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	1.335550
O1	C14	1.436441
O2	C10	1.208675
O3	C17	1.346750
O3	C18	1.354732
C4	C7	1.508874
C4	C5	1.487669
C4	C8	1.511316
C4	C6	1.516911
C5	C9	1.481013
C5	H26	1.087812
C5	C6	1.536438
C6	C10	1.471582
C6	H27	1.083836
C7	H30	1.091869
C7	H29	1.092182
C7	H28	1.086233
C8	H32	1.091029
C8	H33	1.091957
C8	H31	1.092076
C9	C11	1.334994
C9	H34	1.085835
C11	C13	1.502746
C11	C12	1.495959
C12	H37	1.090149
C12	H35	1.093331
C12	H36	1.094144
C13	H38	1.091568
C13	H39	1.093954
C13	H40	1.090616
C14	H41	1.089068
C14	H42	1.090552
C14	C15	1.489553
C15	C16	1.434301
C15	C17	1.353850
C16	H43	1.078307
C16	C18	1.355080
C17	H44	1.079575
C18	C19	1.489350
C19	H46	1.094672
C19	C20	1.504981
C19	H45	1.094554
C20	C21	1.390322
C20	C22	1.394163
C21	C23	1.389974
C21	H47	1.083730
C22	C24	1.386225
C22	H48	1.084050
C23	H49	1.082648
C23	C25	1.386434
C24	H50	1.082754
C24	C25	1.390107
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02525125Eh
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	-1079.74836038	Eh
Nuclear Repulsion	2202.62573640	Eh
Electronic Energy	-3282.37409678	Eh
One Electron Energy	-5844.95404137	Eh
Two Electron Energy	2562.57994459	Eh
Potential Energy	-2154.60183911	Eh
Kinetic Energy	1074.85347873	Eh
Virial Ratio	2.00455400
Dispersion correction	-0.027663842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.18582	-12.97340	0.21241
y	-13.67748	14.01065	0.33317
z	-1.59197	0.87559	-0.71638
μ [Debye]			2.07950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74836038	Eh
Final Single Point Energy	-1079.77602422
CPCM Dielectric	-0.02525125	Eh
Nuclear Repulsion	2202.6257364	Eh
Dispersion correction	-0.027663842	Eh

Report data

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