Resmethrin_RR_CONF274_gas

Title:	Resmethrin_RR_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405459
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_CONF274_gas
O	1.629701	-1.937133	0.477647
O	1.418177	-1.361253	-1.674459
O	-2.662973	-2.133505	-0.372382
C	2.082784	1.471535	-0.477087
C	3.268335	0.915791	-1.210280
C	2.586842	0.074566	-0.160436
C	2.314911	2.515231	0.588796
C	0.789623	1.669524	-1.229630
C	4.645284	1.404516	-0.971648
C	1.822385	-1.125231	-0.564963
C	5.388849	2.099294	-1.834530
C	6.785749	2.521814	-1.492146
C	4.922091	2.513213	-3.196898
C	0.813200	-3.091113	0.254100
C	-0.632306	-2.742343	0.276844
C	-1.464361	-2.576840	1.428970
C	-1.423730	-2.451355	-0.782678
C	-2.684149	-2.206023	0.974741
C	-3.947104	-1.840904	1.664200
C	-4.283015	-0.372939	1.533039
C	-3.408831	0.591558	2.026107
C	-5.461778	0.040727	0.928056
C	-3.712326	1.938854	1.923859
C	-5.769659	1.390554	0.822899
C	-4.896335	2.343162	1.321567
H	3.050771	0.599004	-2.225246
H	3.095053	-0.020317	0.793476
H	2.428005	3.502002	0.136021
H	3.210582	2.324403	1.178651
H	1.467196	2.556511	1.275004
H	0.671808	0.978076	-2.060305
H	0.754644	2.683779	-1.632497
H	-0.071932	1.548461	-0.569493
H	5.081258	1.167318	-0.005144
H	7.509869	2.075382	-2.178728
H	6.902569	3.604934	-1.579147
H	7.065995	2.233879	-0.479496
H	4.992868	3.597694	-3.311293
H	5.554579	2.078421	-3.974991
H	3.892803	2.229365	-3.404444
H	1.059321	-3.767697	1.071748
H	1.087316	-3.578448	-0.682384
H	-1.183644	-2.717539	2.460806
H	-1.235134	-2.422148	-1.842987
H	-3.836770	-2.103220	2.719071
H	-4.776448	-2.444088	1.284329
H	-2.478096	0.282693	2.487738
H	-6.147691	-0.698663	0.532286
H	-3.024145	2.676802	2.315053
H	-6.692280	1.695923	0.346911
H	-5.134128	3.395663	1.241108

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	1.431194
O1	C10	1.335420
O2	C10	1.204189
O3	C17	1.343538
O3	C18	1.349240
C4	C6	1.518507
C4	C5	1.500651
C4	C7	1.509732
C4	C8	1.509234
C5	H26	1.085285
C5	C9	1.480468
C5	C6	1.508067
C6	H27	1.085002
C6	C10	1.479037
C7	H28	1.091564
C7	H30	1.091424
C7	H29	1.089298
C8	H31	1.087199
C8	H32	1.091897
C8	H33	1.092115
C9	H34	1.086493
C9	C11	1.334230
C11	C12	1.499026
C11	C13	1.498412
C12	H35	1.093182
C12	H37	1.089451
C12	H36	1.092870
C13	H38	1.092792
C13	H40	1.087694
C13	H39	1.092938
C14	H41	1.089445
C14	H42	1.090705
C14	C15	1.487160
C15	C17	1.354110
C15	C16	1.430769
C16	H43	1.078556
C16	C18	1.353408
C17	H44	1.077347
C18	C19	1.484493
C19	H46	1.093592
C19	H45	1.092582
C19	C20	1.511609
C20	C22	1.388022
C20	C21	1.391966
C21	H47	1.083867
C21	C23	1.384836
C22	C24	1.388482
C22	H48	1.083424
C23	C25	1.388560
C23	H49	1.082217
C24	H50	1.082148
C24	C25	1.385217
C25	H51	1.082025

Total SCF energy

	Value	Units
Total Energy	-1079.73287222	Eh
Nuclear Repulsion	2093.06570979	Eh
Electronic Energy	-3172.79858201	Eh
One Electron Energy	-5624.53577006	Eh
Two Electron Energy	2451.73718805	Eh
Potential Energy	-2154.65024792	Eh
Kinetic Energy	1074.91737571	Eh
Virial Ratio	2.00447988
Dispersion correction	-0.022792833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.63965	-21.52150	0.11814
y	20.37295	-20.10562	0.26733
z	-5.07371	5.65704	0.58333
μ [Debye]			1.65841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73287222	Eh
Final Single Point Energy	-1079.75566505
Nuclear Repulsion	2093.06570979	Eh
Dispersion correction	-0.022792833	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License