Resmethrin_RR_CONF528_octanol

Title:	Resmethrin_RR_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445318
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_CONF528_octanol
O	1.566932	-1.713229	-0.266074
O	2.088358	-0.151493	1.247732
O	-1.832828	0.663070	-0.836069
C	4.877846	-0.167003	-0.202441
C	4.042164	0.948776	-0.725423
C	3.467208	-0.463719	-0.684943
C	5.975607	-0.738726	-1.067953
C	5.213520	-0.200616	1.268732
C	4.280976	1.615684	-2.027674
C	2.336866	-0.732437	0.218003
C	3.405909	2.419594	-2.639258
C	3.734669	3.085409	-3.940333
C	2.041733	2.723017	-2.100517
C	0.350735	-2.004128	0.417078
C	-0.699938	-0.992570	0.109167
C	-1.952001	-0.835401	0.785591
C	-0.686926	-0.056765	-0.867490
C	-2.596452	0.185422	0.169295
C	-3.896064	0.870043	0.412937
C	-4.854465	0.007203	1.188273
C	-5.493414	-1.062269	0.563536
C	-5.115393	0.250378	2.532083
C	-6.378022	-1.866202	1.265682
C	-5.999565	-0.555339	3.240151
C	-6.635182	-1.613749	2.608114
H	3.629053	1.589573	0.048715
H	3.412927	-0.980491	-1.636314
H	6.214153	-1.757099	-0.754997
H	6.887870	-0.145255	-0.977318
H	5.706895	-0.777558	-2.123496
H	5.313230	-1.227378	1.626758
H	4.475449	0.302007	1.889625
H	6.171309	0.297009	1.434849
H	5.241890	1.445468	-2.504418
H	3.020225	2.802403	-4.718032
H	3.675872	4.173564	-3.850645
H	4.734170	2.831297	-4.293493
H	1.811089	2.198799	-1.174043
H	1.927204	3.794612	-1.915049
H	1.274137	2.458192	-2.832809
H	0.510851	-2.086790	1.494512
H	0.053945	-2.991225	0.059519
H	-2.312751	-1.409228	1.625080
H	0.025359	0.206417	-1.634057
H	-4.340212	1.146975	-0.547527
H	-3.722969	1.808105	0.950053
H	-5.297844	-1.264641	-0.483476
H	-4.624948	1.077617	3.031965
H	-6.871570	-2.689063	0.764092
H	-6.195544	-0.349721	4.284990
H	-7.329855	-2.237971	3.155635

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	1.337566
O1	C14	1.424940
O2	C10	1.208137
O3	C17	1.353603
O3	C18	1.349824
C4	C8	1.509356
C4	C7	1.510317
C4	C6	1.520115
C4	C5	1.488905
C5	H26	1.086541
C5	C9	1.482449
C5	C6	1.525567
C6	H27	1.084023
C6	C10	1.471460
C7	H29	1.092083
C7	H28	1.091755
C7	H30	1.089901
C8	H32	1.087606
C8	H33	1.092056
C8	H31	1.091955
C9	H34	1.086100
C9	C11	1.336431
C11	C13	1.497760
C11	C12	1.498062
C12	H37	1.090090
C12	H35	1.093315
C12	H36	1.093427
C13	H39	1.093541
C13	H38	1.089199
C13	H40	1.093429
C14	C15	1.490628
C14	H42	1.091006
C14	H41	1.092398
C15	C16	1.431752
C15	C17	1.352686
C16	H43	1.078962
C16	C18	1.355440
C17	H44	1.078999
C18	C19	1.488979
C19	C20	1.504716
C19	H46	1.094722
C19	H45	1.093824
C20	C22	1.390339
C20	C21	1.393672
C21	H47	1.084175
C21	C23	1.386308
C22	C24	1.390072
C22	H48	1.083855
C23	C25	1.389960
C23	H49	1.082720
C24	H50	1.082763
C24	C25	1.386979
C25	H51	1.082591

Solvation input


CPCM Dielectric	-0.02520102Eh
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	-1079.75217318	Eh
Nuclear Repulsion	2069.72108712	Eh
Electronic Energy	-3149.47326031	Eh
One Electron Energy	-5578.52766629	Eh
Two Electron Energy	2429.05440598	Eh
Potential Energy	-2154.59905829	Eh
Kinetic Energy	1074.84688510	Eh
Virial Ratio	2.00456371
Dispersion correction	-0.023202508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.13532	-22.15478	-0.01947
y	7.77193	-8.14234	-0.37041
z	-8.47694	7.77065	-0.70630
μ [Debye]			2.02777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75217318	Eh
Final Single Point Energy	-1079.77537569
CPCM Dielectric	-0.02520102	Eh
Nuclear Repulsion	2069.72108712	Eh
Dispersion correction	-0.023202508	Eh

Report data

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