Resmethrin_RR_CONF13_octanol

Title:	Resmethrin_RR_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445426
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_CONF13_octanol
O	1.721638	-2.090882	-1.092036
O	1.928567	-1.806742	1.114514
O	-2.118788	-2.843712	1.003413
C	3.613758	0.709979	0.418763
C	2.185270	1.140205	0.455061
C	2.584429	-0.059528	-0.389450
C	4.587139	1.517579	-0.406800
C	4.244636	0.121631	1.656943
C	1.737477	2.410808	-0.171704
C	2.068448	-1.388077	-0.010381
C	0.760662	2.567959	-1.069454
C	0.426166	3.923508	-1.613955
C	-0.071192	1.448864	-1.615466
C	0.976096	-3.301953	-0.893154
C	-0.377580	-2.995697	-0.360106
C	-1.335761	-2.094585	-0.924902
C	-0.912713	-3.414662	0.809157
C	-2.366352	-2.028436	-0.049312
C	-3.580944	-1.171318	0.004326
C	-3.254795	0.276008	0.307184
C	-2.280978	0.616463	1.245185
C	-3.924465	1.299538	-0.355707
C	-1.982831	1.945292	1.507858
C	-3.631154	2.631942	-0.091568
C	-2.657065	2.960171	0.840076
H	1.666080	0.874432	1.374524
H	2.620143	0.114869	-1.458853
H	4.972931	2.361755	0.169028
H	4.136797	1.915976	-1.316411
H	5.441089	0.904509	-0.701997
H	3.526334	-0.340490	2.328609
H	4.750000	0.912656	2.215099
H	4.996902	-0.626847	1.399565
H	2.262962	3.301156	0.166160
H	-0.614968	4.183790	-1.403814
H	1.060437	4.706123	-1.197359
H	0.535177	3.945821	-2.701787
H	0.076704	0.508030	-1.092105
H	-1.133270	1.700666	-1.555804
H	0.145827	1.284046	-2.675420
H	1.513326	-3.992724	-0.240308
H	0.926056	-3.750231	-1.885096
H	-1.252881	-1.544592	-1.849884
H	-0.561033	-4.086808	1.576458
H	-4.269446	-1.562654	0.758548
H	-4.110804	-1.228027	-0.948381
H	-1.738438	-0.157997	1.774688
H	-4.679164	1.054768	-1.094312
H	-1.218017	2.188439	2.234760
H	-4.160937	3.413334	-0.621863
H	-2.422350	3.997193	1.043578

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	1.335736
O1	C14	1.435994
O2	C10	1.208402
O3	C17	1.348457
O3	C18	1.354324
C4	C8	1.509056
C4	C6	1.518179
C4	C7	1.510378
C4	C5	1.492310
C5	H26	1.088855
C5	C9	1.485862
C5	C6	1.520489
C6	C10	1.474779
C6	H27	1.084118
C7	H28	1.092267
C7	H29	1.090376
C7	H30	1.091891
C8	H33	1.091956
C8	H31	1.086577
C8	H32	1.092086
C9	H34	1.087661
C9	C11	1.335971
C11	C12	1.498627
C11	C13	1.497493
C12	H36	1.090109
C12	H37	1.093508
C12	H35	1.093557
C13	H40	1.094424
C13	H38	1.086715
C13	H39	1.093148
C14	H42	1.089682
C14	H41	1.091782
C14	C15	1.486732
C15	C16	1.431471
C15	C17	1.352433
C16	H43	1.079330
C16	C18	1.353939
C17	H44	1.078986
C18	C19	1.487536
C19	C20	1.514216
C19	H46	1.091613
C19	H45	1.093631
C20	C21	1.394301
C20	C22	1.391221
C21	C23	1.386966
C21	H47	1.083749
C22	C24	1.389641
C22	H48	1.083984
C23	H49	1.082796
C23	C25	1.389426
C24	C25	1.387279
C24	H50	1.082800
C25	H51	1.082552

Solvation input


CPCM Dielectric	-0.02375875Eh
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	-1079.74905014	Eh
Nuclear Repulsion	2256.03359884	Eh
Electronic Energy	-3335.78264898	Eh
One Electron Energy	-5951.56957825	Eh
Two Electron Energy	2615.78692927	Eh
Potential Energy	-2154.60462603	Eh
Kinetic Energy	1074.85557589	Eh
Virial Ratio	2.00455268
Dispersion correction	-0.029882760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.81259	-12.02866	-0.21607
y	18.89150	-18.38557	0.50593
z	-5.49124	4.29721	-1.19404
μ [Debye]			3.34164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74905014	Eh
Final Single Point Energy	-1079.7789329
CPCM Dielectric	-0.02375875	Eh
Nuclear Repulsion	2256.03359884	Eh
Dispersion correction	-0.029882760	Eh

Report data

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