Resmethrin_RR_CONF99_water

Title:	Resmethrin_RR_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404918
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_CONF99_water
O	1.555581	-1.944641	-0.522306
O	0.719626	-0.670019	-2.162950
O	-2.161834	-3.171178	1.364723
C	1.367290	1.523624	0.034418
C	2.277376	1.648958	-1.140531
C	2.116040	0.298225	-0.480818
C	1.819348	2.031787	1.381042
C	-0.123936	1.648390	-0.169307
C	3.588510	2.346036	-1.072668
C	1.393424	-0.786419	-1.162679
C	4.644793	2.036390	-1.829240
C	5.932814	2.793763	-1.729600
C	4.636577	0.926302	-2.833835
C	0.714032	-3.054932	-0.887941
C	-0.594107	-2.935644	-0.190987
C	-1.680918	-2.048576	-0.483763
C	-0.947922	-3.588124	0.941229
C	-2.600151	-2.226017	0.493387
C	-3.884300	-1.535155	0.794501
C	-3.641253	-0.120593	1.266304
C	-3.038938	0.118029	2.500469
C	-3.973012	0.964240	0.461843
C	-2.775443	1.413680	2.919394
C	-3.711454	2.264029	0.879858
C	-3.110473	2.492353	2.109006
H	1.763144	1.729813	-2.095196
H	2.928792	-0.031983	0.156384
H	1.618889	3.101099	1.474259
H	2.883788	1.875439	1.554242
H	1.275508	1.524749	2.180168
H	-0.445051	1.396980	-1.178141
H	-0.430167	2.679762	0.017808
H	-0.671036	1.011859	0.530794
H	3.675809	3.172846	-0.373346
H	6.193210	3.252291	-2.686964
H	5.890699	3.581578	-0.977823
H	6.758705	2.125087	-1.474192
H	5.444044	0.217803	-2.632313
H	3.701221	0.369972	-2.856868
H	4.816617	1.317529	-3.838565
H	1.249416	-3.941044	-0.550238
H	0.604915	-3.118159	-1.970817
H	-1.765844	-1.358203	-1.307105
H	-0.458466	-4.347184	1.531345
H	-4.434205	-2.099035	1.550808
H	-4.507196	-1.519508	-0.101306
H	-2.774116	-0.716434	3.139472
H	-4.441312	0.792838	-0.500142
H	-2.309622	1.582715	3.881741
H	-3.977840	3.097366	0.242485
H	-2.905598	3.503363	2.436210

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	1.440361
O1	C10	1.333361
O2	C10	1.211650
O3	C17	1.351582
O3	C18	1.358189
C4	C6	1.525679
C4	C7	1.508636
C4	C5	1.491466
C4	C8	1.510240
C5	C9	1.486471
C5	H26	1.087363
C5	C6	1.511863
C6	H27	1.084265
C6	C10	1.470905
C7	H30	1.091536
C7	H29	1.089713
C7	H28	1.091926
C8	H33	1.092992
C8	H31	1.088149
C8	H32	1.092025
C9	H34	1.086410
C9	C11	1.335670
C11	C12	1.497511
C11	C13	1.497189
C12	H35	1.092978
C12	H37	1.092912
C12	H36	1.089768
C13	H40	1.093140
C13	H38	1.092971
C13	H39	1.088542
C14	H42	1.090195
C14	H41	1.088978
C14	C15	1.487011
C15	C17	1.353820
C15	C16	1.433096
C16	H43	1.077831
C16	C18	1.353254
C17	H44	1.078877
C18	C19	1.488959
C19	H46	1.091199
C19	C20	1.510846
C19	H45	1.091951
C20	C21	1.393875
C20	C22	1.390714
C21	C23	1.386953
C21	H47	1.083875
C22	H48	1.083558
C22	C24	1.390180
C23	H49	1.082439
C23	C25	1.390147
C24	C25	1.387125
C24	H50	1.082431
C25	H51	1.082210

Solvation input


CPCM Dielectric	-0.02810543Eh
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	-1079.73781929	Eh
Nuclear Repulsion	2179.95222769	Eh
Electronic Energy	-3259.69004698	Eh
One Electron Energy	-5799.56848077	Eh
Two Electron Energy	2539.87843378	Eh
Potential Energy	-2154.59180182	Eh
Kinetic Energy	1074.85398253	Eh
Virial Ratio	2.00454372
Dispersion correction	-0.026766659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28580	-17.88933	0.39646
y	17.82923	-17.83992	-0.01069
z	-3.38460	4.12308	0.73847
μ [Debye]			2.13062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73781929	Eh
Final Single Point Energy	-1079.76458595
CPCM Dielectric	-0.02810543	Eh
Nuclear Repulsion	2179.95222769	Eh
Dispersion correction	-0.026766659	Eh

Report data

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