Resmethrin_RR_CONF286_water

Title:	Resmethrin_RR_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463170
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF286_water
O	1.632127	-1.986476	0.222366
O	1.206463	-1.141102	-1.805213
O	-2.747436	-2.339107	-0.280230
C	1.890937	1.532028	-0.286765
C	3.021421	1.144310	-1.193004
C	2.469618	0.127268	-0.215724
C	2.161882	2.412831	0.908732
C	0.530611	1.774887	-0.893555
C	4.394280	1.656352	-1.008392
C	1.708686	-1.034243	-0.708392
C	5.173847	2.198601	-1.950273
C	6.548319	2.695591	-1.615034
C	4.787018	2.377981	-3.386513
C	0.820218	-3.140181	-0.058006
C	-0.619371	-2.823542	0.128362
C	-1.285712	-2.560687	1.369651
C	-1.558017	-2.668862	-0.833303
C	-2.570864	-2.270333	1.065805
C	-3.729753	-1.840592	1.887003
C	-4.042781	-0.378733	1.671073
C	-3.181598	0.599015	2.165685
C	-5.165601	0.015401	0.952871
C	-3.441118	1.944022	1.950285
C	-5.428699	1.362966	0.735230
C	-4.567303	2.330254	1.232173
H	2.717523	0.974224	-2.220360
H	3.067366	-0.068538	0.667713
H	3.099869	2.177192	1.409681
H	1.362066	2.309696	1.644385
H	2.198882	3.461783	0.607807
H	-0.265695	1.486926	-0.203627
H	0.374061	1.244476	-1.830058
H	0.413002	2.839996	-1.101725
H	4.796676	1.587458	-0.001748
H	7.307774	2.182338	-2.210577
H	6.644936	3.759659	-1.846251
H	6.793785	2.555919	-0.562458
H	5.505481	1.879658	-4.042192
H	3.796676	1.998731	-3.629107
H	4.810144	3.436815	-3.657076
H	1.152055	-3.887409	0.660845
H	1.020920	-3.523872	-1.058714
H	-0.855012	-2.583149	2.358596
H	-1.530070	-2.767431	-1.907208
H	-3.480265	-2.021347	2.933832
H	-4.608142	-2.449151	1.658853
H	-2.300648	0.302819	2.723955
H	-5.841868	-0.735717	0.562413
H	-2.766403	2.692769	2.345003
H	-6.307814	1.655126	0.175412
H	-4.771657	3.379697	1.064596

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	1.438346
O1	C10	1.333761
O2	C10	1.211059
O3	C17	1.352533
O3	C18	1.359308
C4	C6	1.520944
C4	C5	1.499863
C4	C7	1.509450
C4	C8	1.509192
C5	H26	1.084778
C5	C9	1.476824
C5	C6	1.514575
C6	H27	1.084483
C6	C10	1.473379
C7	H30	1.091891
C7	H29	1.091571
C7	H28	1.089172
C8	H32	1.087604
C8	H33	1.091615
C8	H31	1.092257
C9	H34	1.086279
C9	C11	1.337497
C11	C12	1.499519
C11	C13	1.498199
C12	H37	1.089806
C12	H36	1.093177
C12	H35	1.093102
C13	H38	1.092900
C13	H40	1.093100
C13	H39	1.087869
C14	H41	1.088675
C14	H42	1.090375
C14	C15	1.485735
C15	C16	1.433144
C15	C17	1.352694
C16	H43	1.078897
C16	C18	1.352126
C17	H44	1.078781
C18	C19	1.483936
C19	H45	1.091223
C19	C20	1.510511
C19	H46	1.092686
C20	C22	1.389921
C20	C21	1.393653
C21	H47	1.084191
C21	C23	1.386648
C22	C24	1.390151
C22	H48	1.083500
C23	C25	1.390379
C23	H49	1.082435
C24	H50	1.082403
C24	C25	1.387300
C25	H51	1.082208

Solvation input


CPCM Dielectric	-0.03140368Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74167454	Eh
Nuclear Repulsion	2107.66437585	Eh
Electronic Energy	-3187.40605039	Eh
One Electron Energy	-5654.98617778	Eh
Two Electron Energy	2467.58012739	Eh
Potential Energy	-2154.59530241	Eh
Kinetic Energy	1074.85362788	Eh
Virial Ratio	2.00454764
Dispersion correction	-0.022988574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.03078	-20.63618	0.39460
y	20.44633	-20.22972	0.21661
z	-4.26198	5.41596	1.15398
μ [Debye]			3.14845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74167454	Eh
Final Single Point Energy	-1079.76466311
CPCM Dielectric	-0.03140368	Eh
Nuclear Repulsion	2107.66437585	Eh
Dispersion correction	-0.022988574	Eh

Report data

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