Resmethrin_RS_CONF1_gas

Title:	Resmethrin_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409057
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_RS_CONF1_gas
O	2.077477	1.879969	-1.020252
O	2.604794	1.164691	1.031860
O	-1.672980	1.822080	1.232619
C	4.152351	-1.135901	-0.325267
C	2.728194	-1.570342	-0.382829
C	3.127068	-0.176463	-0.886172
C	4.839331	-0.884706	0.995003
C	5.083727	-1.729592	-1.358854
C	1.878210	-1.736157	0.821147
C	2.605901	0.997666	-0.159500
C	0.545741	-1.678454	0.807027
C	-0.260390	-1.841177	2.058328
C	-0.250153	-1.392472	-0.428985
C	1.366445	2.980956	-0.450758
C	0.003159	2.575338	-0.010359
C	-1.173809	2.473429	-0.818735
C	-0.370067	2.159947	1.223028
C	-2.158663	2.012019	-0.013505
C	-3.575195	1.633866	-0.262930
C	-3.756765	0.136391	-0.347419
C	-3.925008	-0.626184	0.803137
C	-3.718686	-0.509197	-1.578009
C	-4.054379	-2.004647	0.725021
C	-3.852631	-1.886676	-1.661054
C	-4.019856	-2.639394	-0.508107
H	2.487585	-2.247824	-1.198458
H	3.132508	-0.056331	-1.963463
H	5.666265	-0.184799	0.863591
H	4.184758	-0.475395	1.757314
H	5.259372	-1.820517	1.369283
H	5.922394	-1.060716	-1.559946
H	5.491406	-2.679092	-1.007093
H	4.577056	-1.919799	-2.306225
H	2.380986	-1.911274	1.766002
H	-0.951555	-2.683511	1.974051
H	-0.876309	-0.955338	2.233443
H	0.366272	-1.999395	2.935290
H	0.314505	-1.546809	-1.347500
H	-0.589547	-0.352859	-0.431530
H	-1.151280	-2.007359	-0.473425
H	1.306841	3.718685	-1.250414
H	1.930740	3.420810	0.372493
H	-1.265146	2.709195	-1.867232
H	0.174029	2.044986	2.145505
H	-3.890022	2.099840	-1.198018
H	-4.217149	2.046361	0.520363
H	-3.954020	-0.138713	1.770050
H	-3.582979	0.071682	-2.482764
H	-4.185174	-2.583598	1.629912
H	-3.826283	-2.372851	-2.627497
H	-4.124710	-3.714477	-0.570378

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	1.341113
O1	C14	1.429007
O2	C10	1.203012
O3	C18	1.350848
O3	C17	1.346042
C4	C5	1.490059
C4	C8	1.512690
C4	C6	1.512065
C4	C7	1.509355
C5	H26	1.087256
C5	C9	1.483080
C5	C6	1.534716
C6	C10	1.475888
C6	H27	1.083982
C7	H29	1.084951
C7	H28	1.091311
C7	H30	1.091908
C8	H31	1.091419
C8	H33	1.091057
C8	H32	1.091553
C9	H34	1.084528
C9	C11	1.333793
C11	C12	1.497358
C11	C13	1.497651
C12	H35	1.092858
C12	H36	1.093038
C12	H37	1.089404
C13	H40	1.091829
C13	H39	1.093613
C13	H38	1.089187
C14	C15	1.488968
C14	H42	1.090707
C14	H41	1.089608
C15	C17	1.353917
C15	C16	1.431472
C16	H43	1.078552
C16	C18	1.353230
C17	H44	1.077135
C18	C19	1.487204
C19	H46	1.093529
C19	C20	1.510807
C19	H45	1.091163
C20	C22	1.390175
C20	C21	1.390541
C21	C23	1.386722
C21	H47	1.083231
C22	H48	1.083706
C22	C24	1.386465
C23	H49	1.082183
C23	C25	1.387336
C24	H50	1.082161
C24	C25	1.387024
C25	H51	1.081978

Total SCF energy

	Value	Units
Total Energy	-1079.72894041	Eh
Nuclear Repulsion	2251.86827822	Eh
Electronic Energy	-3331.59721864	Eh
One Electron Energy	-5942.43577685	Eh
Two Electron Energy	2610.83855821	Eh
Potential Energy	-2154.64082909	Eh
Kinetic Energy	1074.91188868	Eh
Virial Ratio	2.00448135
Dispersion correction	-0.030142487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87471	-10.30320	-0.42849
y	-13.98505	13.95637	-0.02868
z	-0.71197	0.02456	-0.68741
μ [Debye]			2.06020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72894041	Eh
Final Single Point Energy	-1079.7590829
Nuclear Repulsion	2251.86827822	Eh
Dispersion correction	-0.030142487	Eh

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