Resmethrin_RR_CONF77_water

Title:	Resmethrin_RR_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415913
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_CONF77_water
O	1.708530	-2.381447	-0.854786
O	2.024367	-1.540928	1.192757
O	-2.171760	-2.466838	1.254077
C	3.833005	0.547387	-0.295371
C	2.462557	1.122584	-0.118325
C	2.626871	-0.259347	-0.739551
C	4.720016	1.055526	-1.407101
C	4.612912	0.159560	0.937129
C	1.926298	2.217522	-0.948561
C	2.110621	-1.429540	-0.010081
C	1.214577	3.265783	-0.518666
C	0.724029	4.304323	-1.482750
C	0.837179	3.520391	0.908740
C	0.975264	-3.494220	-0.312535
C	-0.394774	-3.061321	0.064117
C	-1.386563	-2.520462	-0.816995
C	-0.929117	-2.999834	1.304474
C	-2.439216	-2.168512	-0.044391
C	-3.698340	-1.437256	-0.333323
C	-3.566852	0.019063	0.050272
C	-2.760198	0.866376	-0.707250
C	-4.204744	0.528026	1.175333
C	-2.598658	2.195692	-0.349293
C	-4.043306	1.860621	1.538231
C	-3.239194	2.697417	0.778198
H	2.110372	1.096123	0.907129
H	2.488739	-0.308224	-1.813840
H	5.217443	1.979133	-1.105246
H	4.176511	1.255667	-2.329433
H	5.495506	0.322591	-1.636403
H	3.982299	-0.070545	1.792164
H	5.263663	0.986561	1.226928
H	5.250262	-0.705095	0.742217
H	2.128746	2.151285	-2.013566
H	0.967935	4.058107	-2.515881
H	-0.360195	4.425182	-1.410905
H	1.156615	5.282509	-1.256944
H	1.290208	2.829563	1.617092
H	1.124903	4.532420	1.204036
H	-0.247653	3.461046	1.035030
H	1.503493	-3.941705	0.530209
H	0.954173	-4.223066	-1.121203
H	-1.311931	-2.395283	-1.885983
H	-0.561468	-3.290819	2.276087
H	-4.539591	-1.891994	0.194165
H	-3.903171	-1.526461	-1.401281
H	-2.253342	0.481146	-1.584702
H	-4.834233	-0.120312	1.773237
H	-1.973497	2.843032	-0.951440
H	-4.546201	2.242383	2.417406
H	-3.111535	3.734829	1.059143

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	1.334665
O1	C14	1.438742
O2	C10	1.211060
O3	C17	1.353065
O3	C18	1.358878
C4	C6	1.517523
C4	C8	1.509212
C4	C5	1.496771
C4	C7	1.510277
C5	C9	1.475044
C5	H26	1.084569
C5	C6	1.524026
C6	C10	1.472410
C6	H27	1.084235
C7	H29	1.089105
C7	H28	1.091604
C7	H30	1.091402
C8	H32	1.091509
C8	H31	1.087063
C8	H33	1.091711
C9	C11	1.337986
C9	H34	1.086098
C11	C13	1.498246
C11	C12	1.499553
C12	H36	1.093302
C12	H35	1.089712
C12	H37	1.093145
C13	H40	1.093769
C13	H38	1.088228
C13	H39	1.092789
C14	H42	1.088855
C14	H41	1.090636
C14	C15	1.485353
C15	C17	1.351957
C15	C16	1.432666
C16	C18	1.352355
C16	H43	1.078877
C17	H44	1.078828
C18	C19	1.484456
C19	C20	1.511721
C19	H46	1.091076
C19	H45	1.092123
C20	C21	1.393725
C20	C22	1.389860
C21	H47	1.084079
C21	C23	1.386113
C22	C24	1.390527
C22	H48	1.083553
C23	H49	1.082800
C23	C25	1.390414
C24	H50	1.082402
C24	C25	1.387254
C25	H51	1.082336

Solvation input


CPCM Dielectric	-0.03249999Eh
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	-1079.74047079	Eh
Nuclear Repulsion	2182.69709832	Eh
Electronic Energy	-3262.43756911	Eh
One Electron Energy	-5805.17454812	Eh
Two Electron Energy	2542.73697901	Eh
Potential Energy	-2154.60084788	Eh
Kinetic Energy	1074.86037708	Eh
Virial Ratio	2.00454021
Dispersion correction	-0.025084849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.39611	-14.46995	-0.07384
y	21.30859	-20.96882	0.33977
z	-4.34378	3.12878	-1.21500
μ [Debye]			3.21226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74047079	Eh
Final Single Point Energy	-1079.76555564
CPCM Dielectric	-0.03249999	Eh
Nuclear Repulsion	2182.69709832	Eh
Dispersion correction	-0.025084849	Eh

Report data

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