Resmethrin_RS_CONF2_water

Title:	Resmethrin_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463442
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_RS_CONF2_water
O	2.068569	1.871091	-1.004910
O	2.576326	1.144097	1.045394
O	-1.704769	1.862936	1.241796
C	4.163972	-1.131198	-0.295047
C	2.748220	-1.580278	-0.399652
C	3.144276	-0.173274	-0.875559
C	4.812178	-0.893027	1.047130
C	5.133173	-1.692098	-1.310830
C	1.869677	-1.770439	0.782048
C	2.596316	0.984668	-0.154337
C	0.536846	-1.686289	0.749073
C	-0.294818	-1.891100	1.977415
C	-0.235734	-1.363283	-0.491136
C	1.351628	2.983993	-0.441311
C	-0.010566	2.576246	-0.002500
C	-1.176023	2.445683	-0.826475
C	-0.397536	2.203123	1.240434
C	-2.174737	2.011577	-0.023379
C	-3.588932	1.631632	-0.279006
C	-3.760863	0.132301	-0.340334
C	-3.878170	-0.620365	0.825334
C	-3.756544	-0.525857	-1.566737
C	-3.988885	-2.003247	0.765710
C	-3.873555	-1.907887	-1.629871
C	-3.987277	-2.651424	-0.462681
H	2.533904	-2.239305	-1.236537
H	3.176774	-0.047633	-1.951488
H	5.562465	-0.103724	0.977904
H	4.118813	-0.622599	1.837299
H	5.326176	-1.802935	1.361630
H	5.981090	-1.019680	-1.453381
H	5.525001	-2.653507	-0.973543
H	4.662523	-1.847137	-2.282468
H	2.349540	-2.001184	1.728370
H	-1.006909	-2.709175	1.841988
H	-0.889073	-0.998288	2.192103
H	0.312602	-2.111554	2.854916
H	-0.834776	-0.460923	-0.347409
H	-0.941596	-2.164840	-0.724179
H	0.393254	-1.206900	-1.365700
H	1.292931	3.710180	-1.249720
H	1.919253	3.434890	0.372457
H	-1.251330	2.651885	-1.882823
H	0.118181	2.149667	2.185955
H	-3.890491	2.079292	-1.226365
H	-4.235066	2.054057	0.494811
H	-3.888588	-0.123918	1.788445
H	-3.664055	0.048962	-2.480756
H	-4.079828	-2.574532	1.680590
H	-3.874882	-2.404222	-2.591789
H	-4.077173	-3.728882	-0.509763

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	1.337063
O1	C14	1.438819
O2	C10	1.210443
O3	C18	1.357804
O3	C17	1.350773
C4	C5	1.488949
C4	C8	1.511878
C4	C6	1.514725
C4	C7	1.509416
C5	H26	1.086565
C5	C9	1.484727
C5	C6	1.537208
C6	C10	1.470119
C6	H27	1.083727
C7	H29	1.085474
C7	H28	1.091202
C7	H30	1.091346
C8	H31	1.091526
C8	H33	1.090701
C8	H32	1.091604
C9	H34	1.085835
C9	C11	1.335892
C11	C13	1.496439
C11	C12	1.497477
C12	H35	1.093005
C12	H36	1.093775
C12	H37	1.089755
C13	H39	1.093181
C13	H38	1.092594
C13	H40	1.088551
C14	C15	1.488081
C14	H42	1.089828
C14	H41	1.088264
C15	C17	1.354198
C15	C16	1.433273
C16	H43	1.078917
C16	C18	1.353086
C17	H44	1.078347
C18	C19	1.486489
C19	H46	1.093035
C19	C20	1.510402
C19	H45	1.090333
C20	C22	1.391853
C20	C21	1.392497
C21	C23	1.388588
C21	H47	1.083582
C22	H48	1.083698
C22	C24	1.388411
C23	H49	1.082424
C23	C25	1.388913
C24	C25	1.388565
C24	H50	1.082422
C25	H51	1.082226

Solvation input


CPCM Dielectric	-0.02976792Eh
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	-1079.73862052	Eh
Nuclear Repulsion	2251.14556421	Eh
Electronic Energy	-3330.88418473	Eh
One Electron Energy	-5942.40772683	Eh
Two Electron Energy	2611.52354211	Eh
Potential Energy	-2154.60567488	Eh
Kinetic Energy	1074.86705437	Eh
Virial Ratio	2.00453225
Dispersion correction	-0.030274452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98823	-10.42645	-0.43822
y	-14.01010	13.93769	-0.07242
z	-0.80815	-0.45957	-1.26772
μ [Debye]			3.41435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73862052	Eh
Final Single Point Energy	-1079.76889497
CPCM Dielectric	-0.02976792	Eh
Nuclear Repulsion	2251.14556421	Eh
Dispersion correction	-0.030274452	Eh

Report data

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