Resmethrin_RR_CONF810_water

Title:	Resmethrin_RR_CONF810_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445045
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_CONF810_water
O	1.425567	-1.670566	-1.112994
O	0.592897	0.346254	-1.607041
O	-1.769081	-1.721189	1.613196
C	2.900481	1.229582	0.367064
C	3.269291	1.545382	-1.040620
C	2.800220	0.145739	-0.701780
C	3.995071	1.022001	1.385029
C	1.652874	1.837205	0.958709
C	4.677939	1.764409	-1.462494
C	1.500213	-0.336898	-1.187727
C	5.184963	1.394198	-2.641405
C	6.615812	1.658648	-2.995683
C	4.389493	0.687798	-3.694739
C	0.180607	-2.282859	-1.447624
C	-0.821629	-2.102644	-0.360266
C	-2.239879	-2.254007	-0.483868
C	-0.593918	-1.781942	0.933857
C	-2.764238	-2.011108	0.740366
C	-4.158051	-1.940935	1.244728
C	-4.529920	-0.537501	1.660983
C	-4.772512	-0.225428	2.993596
C	-4.611072	0.475940	0.707530
C	-5.092167	1.073994	3.370326
C	-4.929486	1.772823	1.079714
C	-5.170387	2.076611	2.414905
H	2.528517	2.134905	-1.576456
H	3.569736	-0.615591	-0.642886
H	4.318599	1.979410	1.799385
H	4.870648	0.526799	0.965008
H	3.634156	0.410611	2.213902
H	0.908780	2.106984	0.211274
H	1.914749	2.750351	1.498475
H	1.184342	1.155996	1.673397
H	5.326719	2.278957	-0.759026
H	7.138694	0.726624	-3.225612
H	6.689885	2.280734	-3.891325
H	7.154861	2.158528	-2.191221
H	3.339063	0.567574	-3.436189
H	4.440089	1.230374	-4.642017
H	4.803920	-0.305111	-3.889242
H	0.414948	-3.338380	-1.592943
H	-0.204056	-1.904258	-2.397152
H	-2.794208	-2.498044	-1.376834
H	0.299485	-1.573681	1.501887
H	-4.295559	-2.625460	2.085744
H	-4.817465	-2.286585	0.446557
H	-4.712790	-1.004255	3.744671
H	-4.420699	0.246820	-0.334863
H	-5.277885	1.301393	4.412172
H	-4.989945	2.548931	0.327528
H	-5.416615	3.089365	2.706332

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	1.337844
O1	C14	1.427167
O2	C10	1.210679
O3	C18	1.355073
O3	C17	1.358750
C4	C5	1.489068
C4	C8	1.508566
C4	C6	1.525515
C4	C7	1.509129
C5	C9	1.486687
C5	H26	1.087844
C5	C6	1.514543
C6	H27	1.084088
C6	C10	1.469388
C7	H30	1.091370
C7	H29	1.090082
C7	H28	1.092242
C8	H31	1.088630
C8	H32	1.092594
C8	H33	1.092862
C9	H34	1.086528
C9	C11	1.335650
C11	C12	1.497590
C11	C13	1.497093
C12	H36	1.093002
C12	H37	1.089777
C12	H35	1.093134
C13	H40	1.093366
C13	H38	1.088442
C13	H39	1.092833
C14	H42	1.092203
C14	H41	1.090944
C14	C15	1.489732
C15	C16	1.431650
C15	C17	1.352574
C16	H43	1.078992
C16	C18	1.353773
C17	H44	1.078981
C18	C19	1.483920
C19	H46	1.091502
C19	H45	1.093065
C19	C20	1.510358
C20	C22	1.393815
C20	C21	1.389999
C21	C23	1.390181
C21	H47	1.083629
C22	C24	1.386295
C22	H48	1.084122
C23	C25	1.387151
C23	H49	1.082425
C24	C25	1.390344
C24	H50	1.082489
C25	H51	1.082233

Solvation input


CPCM Dielectric	-0.03219550Eh
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	-1079.73908796	Eh
Nuclear Repulsion	2092.34062217	Eh
Electronic Energy	-3172.07971013	Eh
One Electron Energy	-5624.39030651	Eh
Two Electron Energy	2452.31059637	Eh
Potential Energy	-2154.58463611	Eh
Kinetic Energy	1074.84554814	Eh
Virial Ratio	2.00455278
Dispersion correction	-0.023397206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.05885	-23.40389	0.65496
y	10.50454	-11.30063	-0.79608
z	-5.84608	5.79700	-0.04908
μ [Debye]			2.62326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73908796	Eh
Final Single Point Energy	-1079.76248517
CPCM Dielectric	-0.0321955	Eh
Nuclear Repulsion	2092.34062217	Eh
Dispersion correction	-0.023397206	Eh

Report data

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