Resmethrin_RR_CONF80_water

Title:	Resmethrin_RR_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409084
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_CONF80_water
O	1.758751	-2.336849	-0.856631
O	2.129144	-1.572128	1.212872
O	-2.547300	-2.489525	-0.559924
C	3.995172	0.491752	-0.261555
C	2.656610	1.104793	0.004891
C	2.742012	-0.250230	-0.687252
C	4.849346	1.021236	-1.388652
C	4.810998	0.015015	0.915048
C	2.109964	2.252727	-0.742448
C	2.202261	-1.428300	0.011961
C	1.417501	3.273438	-0.224108
C	0.874900	4.358413	-1.105196
C	1.096049	3.436780	1.231208
C	0.975684	-3.439613	-0.359009
C	-0.428215	-3.003918	-0.134800
C	-0.983535	-2.329142	1.002001
C	-1.428371	-3.071313	-1.044371
C	-2.265627	-2.033621	0.689691
C	-3.317510	-1.257587	1.390222
C	-3.522351	0.106353	0.768784
C	-2.451348	0.988526	0.632888
C	-4.778032	0.505136	0.325573
C	-2.633796	2.238964	0.062223
C	-4.964563	1.759432	-0.244458
C	-3.892683	2.629132	-0.379213
H	2.348357	1.036654	1.042301
H	2.557063	-0.243740	-1.755472
H	5.399780	1.906782	-1.065328
H	4.270569	1.292168	-2.270607
H	5.580569	0.271038	-1.694652
H	5.493597	0.807577	1.227095
H	5.417365	-0.851948	0.645840
H	4.206000	-0.250089	1.778673
H	2.268945	2.245400	-1.816808
H	1.295588	5.330740	-0.836398
H	1.084446	4.178812	-2.159376
H	-0.208541	4.449197	-0.987102
H	1.650258	2.765441	1.884125
H	1.304861	4.458707	1.555476
H	0.030096	3.269597	1.410512
H	1.425992	-3.861763	0.539020
H	1.024938	-4.190400	-1.145470
H	-0.490279	-2.086859	1.929258
H	-1.485649	-3.491198	-2.036844
H	-3.011183	-1.149525	2.432793
H	-4.262755	-1.805308	1.395931
H	-1.463829	0.694188	0.970380
H	-5.619026	-0.170906	0.424888
H	-1.791351	2.912014	-0.040139
H	-5.949196	2.053644	-0.584285
H	-4.034345	3.604772	-0.825599

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	1.332897
O1	C14	1.441149
O2	C10	1.211701
O3	C18	1.359679
O3	C17	1.350988
C4	C7	1.510071
C4	C6	1.517289
C4	C8	1.509054
C4	C5	1.496182
C5	H26	1.084381
C5	C9	1.474819
C5	C6	1.523956
C6	C10	1.472440
C6	H27	1.084132
C7	H28	1.091654
C7	H29	1.089143
C7	H30	1.091384
C8	H31	1.091544
C8	H32	1.091686
C8	H33	1.087268
C9	C11	1.337921
C9	H34	1.086084
C11	C13	1.499319
C11	C12	1.499301
C12	H37	1.093633
C12	H36	1.089707
C12	H35	1.093001
C13	H38	1.088184
C13	H39	1.092285
C13	H40	1.093781
C14	H42	1.088406
C14	C15	1.486954
C14	H41	1.089699
C15	C17	1.353578
C15	C16	1.433883
C16	C18	1.352268
C16	H43	1.077872
C17	H44	1.079160
C18	C19	1.483048
C19	C20	1.512771
C19	H45	1.092002
C19	H46	1.092483
C20	C21	1.394182
C20	C22	1.390035
C21	H47	1.084311
C21	C23	1.386557
C22	C24	1.390319
C22	H48	1.083590
C23	H49	1.083138
C23	C25	1.389926
C24	C25	1.386890
C24	H50	1.082379
C25	H51	1.082221

Solvation input


CPCM Dielectric	-0.03010837Eh
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	-1079.73996414	Eh
Nuclear Repulsion	2164.17490445	Eh
Electronic Energy	-3243.91486859	Eh
One Electron Energy	-5767.75178937	Eh
Two Electron Energy	2523.83692078	Eh
Potential Energy	-2154.59493576	Eh
Kinetic Energy	1074.85497162	Eh
Virial Ratio	2.00454479
Dispersion correction	-0.024679516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76529	-15.77550	-0.01021
y	20.96258	-20.58883	0.37375
z	-0.15386	-0.45307	-0.60693
μ [Debye]			1.81193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73996414	Eh
Final Single Point Energy	-1079.76464366
CPCM Dielectric	-0.03010837	Eh
Nuclear Repulsion	2164.17490445	Eh
Dispersion correction	-0.024679516	Eh

Report data

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