Resmethrin_RS_CONF227_octanol

Title:	Resmethrin_RS_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444953
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_CONF227_octanol
O	1.909418	1.867007	0.595639
O	1.324748	0.517219	-1.082996
O	-2.301236	2.460706	1.243355
C	2.079976	-1.725798	0.957040
C	3.262889	-1.540383	0.072090
C	2.632704	-0.323418	0.741921
C	0.739589	-2.118637	0.386093
C	2.317753	-2.298957	2.334255
C	3.212016	-1.776693	-1.393213
C	1.891977	0.687580	-0.030320
C	3.968252	-1.150739	-2.297171
C	3.874544	-1.477652	-3.756029
C	4.928419	-0.055954	-1.947381
C	1.120390	2.931832	0.039855
C	-0.336206	2.692717	0.237439
C	-1.284462	2.171579	-0.700370
C	-1.020865	2.852294	1.395178
C	-2.457003	2.046104	-0.037555
C	-3.763602	1.449237	-0.411815
C	-3.912462	0.054136	0.154674
C	-4.886024	-0.238944	1.102179
C	-3.049685	-0.960432	-0.256688
C	-4.999790	-1.520883	1.628602
C	-3.159356	-2.239198	0.267091
C	-4.136261	-2.523776	1.214175
H	4.215922	-1.794797	0.530633
H	3.184260	0.083298	1.581740
H	0.577483	-1.784989	-0.635304
H	0.644511	-3.206725	0.393189
H	-0.068499	-1.717062	1.000873
H	2.296502	-3.390507	2.303524
H	3.284280	-1.998125	2.740804
H	1.545943	-1.973427	3.034575
H	2.523397	-2.542219	-1.739790
H	3.598282	-0.593841	-4.337771
H	3.137857	-2.255505	-3.957910
H	4.837591	-1.815532	-4.148264
H	5.087475	0.052330	-0.875970
H	4.568610	0.904475	-2.327644
H	5.902047	-0.224658	-2.414013
H	1.359343	3.078195	-1.014691
H	1.448548	3.817723	0.581941
H	-1.107155	1.913361	-1.732259
H	-0.734843	3.221128	2.368606
H	-3.818274	1.416874	-1.501908
H	-4.588560	2.080644	-0.073249
H	-5.562813	0.539840	1.433883
H	-2.280347	-0.747130	-0.990333
H	-5.764061	-1.732722	2.365671
H	-2.480942	-3.015702	-0.064280
H	-4.222211	-3.521854	1.624495

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	1.437120
O1	C10	1.335356
O2	C10	1.207849
O3	C17	1.347494
O3	C18	1.355319
C4	C8	1.510553
C4	C5	1.488892
C4	C6	1.522647
C4	C7	1.508953
C5	H26	1.087778
C5	C9	1.485107
C5	C6	1.525389
C6	H27	1.083941
C6	C10	1.472124
C7	H29	1.092257
C7	H28	1.086670
C7	H30	1.091890
C8	H31	1.092189
C8	H32	1.090851
C8	H33	1.091837
C9	C11	1.334485
C9	H34	1.086435
C11	C13	1.497607
C11	C12	1.497972
C12	H37	1.093376
C12	H36	1.090192
C12	H35	1.093557
C13	H38	1.088552
C13	H39	1.093840
C13	H40	1.092775
C14	H42	1.089196
C14	H41	1.091141
C14	C15	1.489257
C15	C17	1.354468
C15	C16	1.431873
C16	C18	1.352745
C16	H43	1.078383
C17	H44	1.079541
C18	C19	1.484426
C19	C20	1.513068
C19	H46	1.092638
C19	H45	1.091943
C20	C21	1.389779
C20	C22	1.393898
C21	H47	1.083778
C21	C23	1.390479
C22	H48	1.084257
C22	C24	1.386223
C23	H49	1.082708
C23	C25	1.386804
C24	H50	1.083056
C24	C25	1.390071
C25	H51	1.082548

Solvation input


CPCM Dielectric	-0.02539776Eh
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	-1079.74870750	Eh
Nuclear Repulsion	2182.35083799	Eh
Electronic Energy	-3262.09954549	Eh
One Electron Energy	-5804.69787312	Eh
Two Electron Energy	2542.59832763	Eh
Potential Energy	-2154.61987680	Eh
Kinetic Energy	1074.87116930	Eh
Virial Ratio	2.00453779
Dispersion correction	-0.025644502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73544	-16.28679	0.44865
y	-14.29173	14.43909	0.14737
z	-5.66756	6.12519	0.45763
μ [Debye]			1.67147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7487075	Eh
Final Single Point Energy	-1079.774352
CPCM Dielectric	-0.02539776	Eh
Nuclear Repulsion	2182.35083799	Eh
Dispersion correction	-0.025644502	Eh

Report data

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