Resmethrin_RR_CONF40_gas

Title:	Resmethrin_RR_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409566
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_CONF40_gas
O	1.907553	-2.359193	0.366200
O	1.470834	-1.765253	-1.747045
O	-2.399972	-2.613618	-0.244329
C	1.402731	1.033512	-0.274609
C	2.570763	0.939616	-1.213153
C	2.351628	-0.156484	-0.212304
C	1.478285	1.991850	0.887858
C	0.004348	0.876902	-0.820877
C	3.760861	1.821647	-1.093206
C	1.874646	-1.485256	-0.649761
C	3.819694	3.078944	-1.533357
C	5.066965	3.898905	-1.403575
C	2.664971	3.767038	-2.195186
C	1.110026	-3.536131	0.215392
C	-0.327526	-3.168578	0.313295
C	-0.990072	-2.620628	1.457608
C	-1.238191	-3.128606	-0.685298
C	-2.240965	-2.296342	1.058719
C	-3.359957	-1.581582	1.729169
C	-3.355392	-0.113567	1.370377
C	-2.751126	0.816271	2.208797
C	-3.900646	0.324689	0.168100
C	-2.691005	2.156405	1.856304
C	-3.840656	1.663117	-0.188388
C	-3.234395	2.583480	0.654336
H	2.303648	0.659606	-2.229316
H	2.998399	-0.172514	0.659180
H	1.183064	2.995557	0.574207
H	2.480848	2.063850	1.307494
H	0.796559	1.679295	1.680893
H	-0.040386	0.233665	-1.696418
H	-0.388012	1.855267	-1.106608
H	-0.672536	0.470196	-0.066441
H	4.646219	1.393927	-0.630891
H	5.872356	3.346424	-0.920912
H	5.425825	4.227739	-2.382274
H	4.882514	4.804611	-0.820009
H	2.910955	4.030132	-3.227368
H	1.763896	3.156993	-2.211668
H	2.427571	4.704504	-1.686097
H	1.413825	-4.186065	1.035564
H	1.328636	-4.047653	-0.723406
H	-0.572489	-2.466497	2.439754
H	-1.188049	-3.404077	-1.725743
H	-3.250487	-1.702642	2.807918
H	-4.316340	-2.036321	1.458489
H	-2.320311	0.489256	3.147980
H	-4.372398	-0.387512	-0.497809
H	-2.219272	2.867553	2.521804
H	-4.269847	1.988237	-1.127112
H	-3.187853	3.628207	0.376715

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	1.429677
O1	C10	1.340532
O2	C10	1.202287
O3	C17	1.345140
O3	C18	1.350512
C4	C6	1.523279
C4	C5	1.501326
C4	C7	1.508459
C4	C8	1.509440
C5	C9	1.486169
C5	H26	1.087356
C5	C6	1.500385
C6	H27	1.085382
C6	C10	1.478011
C7	H30	1.091488
C7	H29	1.089225
C7	H28	1.092227
C8	H31	1.087349
C8	H33	1.092133
C8	H32	1.092148
C9	C11	1.333413
C9	H34	1.086526
C11	C12	1.498287
C11	C13	1.498291
C12	H37	1.093103
C12	H35	1.089428
C12	H36	1.093053
C13	H38	1.093218
C13	H40	1.092874
C13	H39	1.088284
C14	H41	1.089674
C14	H42	1.091232
C14	C15	1.487023
C15	C17	1.352071
C15	C16	1.431317
C16	H43	1.078305
C16	C18	1.352408
C17	H44	1.077462
C18	C19	1.487457
C19	C20	1.511231
C19	H45	1.091026
C19	H46	1.093034
C20	C21	1.390210
C20	C22	1.390985
C21	C23	1.387020
C21	H47	1.083792
C22	C24	1.386388
C22	H48	1.083151
C23	H49	1.082199
C23	C25	1.386504
C24	H50	1.082179
C24	C25	1.387373
C25	H51	1.081986

Total SCF energy

	Value	Units
Total Energy	-1079.72964714	Eh
Nuclear Repulsion	2207.64505363	Eh
Electronic Energy	-3287.37470076	Eh
One Electron Energy	-5853.81494933	Eh
Two Electron Energy	2566.44024856	Eh
Potential Energy	-2154.65068920	Eh
Kinetic Energy	1074.92104207	Eh
Virial Ratio	2.00447345
Dispersion correction	-0.028142927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26776	-12.43032	-0.16256
y	24.39650	-23.94745	0.44905
z	-2.21041	2.89688	0.68647
μ [Debye]			2.12557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72964714	Eh
Final Single Point Energy	-1079.75779006
Nuclear Repulsion	2207.64505363	Eh
Dispersion correction	-0.028142927	Eh

Report data

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