Resmethrin_RR_CONF63_water

Title:	Resmethrin_RR_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409131
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_CONF63_water
O	2.099208	-2.017979	0.200029
O	1.627394	-1.770422	-1.968992
O	-1.998638	-1.817091	1.445377
C	3.961204	0.425886	-0.109024
C	2.634202	0.806999	0.444833
C	2.706533	0.003994	-0.855742
C	4.791066	1.469795	-0.818434
C	4.807384	-0.582709	0.629129
C	2.066812	2.173535	0.434279
C	2.112537	-1.339582	-0.943156
C	0.787670	2.417132	0.737771
C	0.229827	3.805324	0.754905
C	-0.166743	1.303286	1.076890
C	1.212887	-3.148574	0.313549
C	-0.187186	-2.674562	0.486650
C	-1.168382	-2.404782	-0.522771
C	-0.752713	-2.295630	1.657194
C	-2.245827	-1.886848	0.110765
C	-3.536510	-1.338148	-0.379468
C	-3.498319	0.170597	-0.457426
C	-4.096485	0.956732	0.521118
C	-2.817923	0.796338	-1.499951
C	-4.021450	2.343609	0.457739
C	-2.741488	2.179233	-1.566658
C	-3.345522	2.958385	-0.586522
H	2.320738	0.205677	1.293511
H	2.524927	0.569960	-1.762403
H	5.497435	0.994127	-1.500956
H	5.369050	2.052497	-0.098653
H	4.188502	2.164585	-1.402920
H	5.403556	-1.175226	-0.067048
H	4.228775	-1.265596	1.246213
H	5.501190	-0.059181	1.289499
H	2.720242	3.002855	0.181425
H	-0.196762	4.044316	1.732649
H	0.984365	4.556284	0.521434
H	-0.585931	3.906226	0.034110
H	-1.188384	1.667890	1.182258
H	-0.168079	0.526676	0.308349
H	0.100687	0.815522	2.017820
H	1.558415	-3.678114	1.198941
H	1.318045	-3.815645	-0.541611
H	-1.082579	-2.578501	-1.583476
H	-0.404314	-2.316156	2.678324
H	-4.355920	-1.660979	0.266651
H	-3.724941	-1.757461	-1.368848
H	-4.629848	0.483985	1.337344
H	-2.342298	0.193669	-2.265439
H	-4.493971	2.943107	1.225223
H	-2.211753	2.650446	-2.384650
H	-3.287545	4.037892	-0.638068

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	1.441075
O1	C10	1.329388
O2	C10	1.213807
O3	C18	1.359102
O3	C17	1.351368
C4	C7	1.510523
C4	C5	1.487595
C4	C6	1.519796
C4	C8	1.509356
C5	C9	1.479684
C5	H26	1.086325
C5	C6	1.530210
C6	C10	1.471621
C6	H27	1.084127
C7	H29	1.091646
C7	H28	1.091354
C7	H30	1.089697
C8	H32	1.087159
C8	H33	1.091575
C8	H31	1.091403
C9	C11	1.337031
C9	H34	1.085669
C11	C13	1.505509
C11	C12	1.496182
C12	H36	1.089852
C12	H35	1.093197
C12	H37	1.093246
C13	H40	1.093061
C13	H39	1.092602
C13	H38	1.089857
C14	H41	1.087990
C14	H42	1.089652
C14	C15	1.488239
C15	C17	1.354099
C15	C16	1.433338
C16	C18	1.352964
C16	H43	1.078256
C17	H44	1.079124
C18	C19	1.485686
C19	C20	1.511240
C19	H46	1.090964
C19	H45	1.092301
C20	C22	1.393323
C20	C21	1.390453
C21	H47	1.083601
C21	C23	1.390351
C22	C24	1.386611
C22	H48	1.084159
C23	H49	1.082454
C23	C25	1.387555
C24	H50	1.082484
C24	C25	1.390180
C25	H51	1.082291

Solvation input


CPCM Dielectric	-0.02978861Eh
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	-1079.73594399	Eh
Nuclear Repulsion	2246.93706163	Eh
Electronic Energy	-3326.67300562	Eh
One Electron Energy	-5933.36983525	Eh
Two Electron Energy	2606.69682963	Eh
Potential Energy	-2154.58978210	Eh
Kinetic Energy	1074.85383811	Eh
Virial Ratio	2.00454211
Dispersion correction	-0.029716864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15181	-12.08965	0.06216
y	15.35432	-15.01659	0.33772
z	2.97754	-1.86059	1.11695
μ [Debye]			2.97020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73594399	Eh
Final Single Point Energy	-1079.76566085
CPCM Dielectric	-0.02978861	Eh
Nuclear Repulsion	2246.93706163	Eh
Dispersion correction	-0.029716864	Eh

Report data

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