Resmethrin_RR_CONF797_water

Title:	Resmethrin_RR_CONF797_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445052
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_CONF797_water
O	1.782119	-1.932065	-0.026646
O	2.079656	-0.197141	1.355682
O	-2.660442	-1.766082	-0.399560
C	4.754270	0.144162	-0.230294
C	3.734964	1.095313	-0.770922
C	3.389599	-0.384020	-0.638209
C	5.904487	-0.305659	-1.100237
C	5.139538	0.251741	1.225504
C	3.826930	1.704115	-2.110895
C	2.370845	-0.794130	0.342029
C	3.256070	2.847889	-2.506014
C	3.449183	3.355379	-3.903895
C	2.385898	3.717095	-1.651181
C	0.725709	-2.460748	0.794741
C	-0.596999	-1.895203	0.418122
C	-1.097562	-0.564437	0.614119
C	-1.591766	-2.570678	-0.202433
C	-2.346898	-0.540527	0.096524
C	-3.380064	0.522017	0.005478
C	-4.584184	0.221234	0.864588
C	-4.521654	0.401914	2.244522
C	-5.760471	-0.262846	0.303044
C	-5.614357	0.106903	3.046244
C	-6.856360	-0.561676	1.103808
C	-6.786012	-0.378458	2.477496
H	3.267106	1.710312	-0.009976
H	3.383327	-0.954460	-1.559944
H	6.694222	0.447943	-1.110169
H	5.612664	-0.498501	-2.131444
H	6.334195	-1.228358	-0.706430
H	5.365793	-0.730097	1.645570
H	4.374209	0.716166	1.842447
H	6.041359	0.860126	1.315218
H	4.415936	1.161858	-2.844423
H	4.091663	2.703084	-4.495036
H	2.491648	3.448210	-4.423128
H	3.893687	4.354001	-3.899181
H	2.252495	3.350706	-0.634865
H	2.794764	4.729279	-1.590717
H	1.393555	3.814060	-2.100295
H	0.948914	-2.299827	1.849688
H	0.738438	-3.534096	0.612479
H	-0.596294	0.267933	1.080286
H	-1.677642	-3.590061	-0.545901
H	-3.690175	0.655705	-1.034206
H	-2.917324	1.458321	0.320940
H	-3.609566	0.778171	2.693605
H	-5.822610	-0.404332	-0.769431
H	-5.552381	0.256227	4.116542
H	-7.766152	-0.935694	0.652205
H	-7.639682	-0.607132	3.102106

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	1.333198
O1	C14	1.438814
O2	C10	1.211891
O3	C17	1.352147
O3	C18	1.358821
C4	C8	1.509752
C4	C7	1.510675
C4	C6	1.519111
C4	C5	1.495310
C5	C9	1.474661
C5	H26	1.084506
C5	C6	1.524899
C6	H27	1.083991
C6	C10	1.472045
C7	H28	1.091648
C7	H30	1.091378
C7	H29	1.088915
C8	H33	1.091541
C8	H32	1.087216
C8	H31	1.091628
C9	C11	1.337991
C9	H34	1.085833
C11	C12	1.499637
C11	C13	1.497818
C12	H37	1.093093
C12	H36	1.093203
C12	H35	1.089824
C13	H39	1.093318
C13	H38	1.088547
C13	H40	1.093549
C14	H41	1.090243
C14	C15	1.487024
C14	H42	1.088787
C15	C16	1.435241
C15	C17	1.353114
C16	C18	1.352522
C16	H43	1.077692
C17	H44	1.079114
C18	C19	1.484830
C19	H46	1.091013
C19	C20	1.509452
C19	H45	1.093153
C20	C22	1.390437
C20	C21	1.393116
C21	H47	1.084043
C21	C23	1.387007
C22	H48	1.083551
C22	C24	1.389782
C23	H49	1.082440
C23	C25	1.389901
C24	H50	1.082385
C24	C25	1.387637
C25	H51	1.082212

Solvation input


CPCM Dielectric	-0.02993325Eh
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	-1079.74137882	Eh
Nuclear Repulsion	2048.50662755	Eh
Electronic Energy	-3128.24800637	Eh
One Electron Energy	-5536.47426932	Eh
Two Electron Energy	2408.22626296	Eh
Potential Energy	-2154.58548730	Eh
Kinetic Energy	1074.84410849	Eh
Virial Ratio	2.00455626
Dispersion correction	-0.021602732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75236	-23.39937	0.35299
y	15.06264	-15.13640	-0.07375
z	-8.88928	8.09952	-0.78976
μ [Debye]			2.20678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74137882	Eh
Final Single Point Energy	-1079.76298155
CPCM Dielectric	-0.02993325	Eh
Nuclear Repulsion	2048.50662755	Eh
Dispersion correction	-0.021602732	Eh

Report data

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