Resmethrin_RR_CONF301_gas

Title:	Resmethrin_RR_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445558
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_CONF301_gas
O	1.165080	-1.393026	-1.343687
O	2.182388	-1.928418	0.574588
O	-1.896852	-2.835839	1.352139
C	1.288465	1.460652	-0.032702
C	2.139329	1.338615	-1.253972
C	2.282205	0.314835	-0.149083
C	1.627957	2.501366	1.007930
C	-0.196724	1.219681	-0.159917
C	3.256022	2.275302	-1.542882
C	1.882373	-1.105069	-0.249772
C	4.368494	1.955889	-2.205485
C	5.437657	2.970177	-2.477908
C	4.637258	0.581705	-2.738435
C	0.534778	-2.680176	-1.371267
C	-0.648958	-2.682374	-0.472216
C	-1.905287	-2.043173	-0.709851
C	-0.709662	-3.141740	0.799528
C	-2.617549	-2.156475	0.434345
C	-3.908164	-1.560098	0.874804
C	-3.703566	-0.130421	1.322060
C	-3.080534	0.149054	2.534837
C	-4.074061	0.927880	0.501563
C	-2.831750	1.458477	2.914850
C	-3.826405	2.239951	0.879128
C	-3.202132	2.508942	2.086724
H	1.607046	0.980375	-2.130716
H	3.156706	0.426062	0.481993
H	2.702322	2.646608	1.121445
H	1.229733	2.206347	1.980044
H	1.185989	3.466327	0.750633
H	-0.704173	2.162426	-0.372782
H	-0.623455	0.825296	0.763791
H	-0.444843	0.527694	-0.960281
H	3.133001	3.301333	-1.207551
H	5.184376	3.950383	-2.075851
H	6.390113	2.662223	-2.039293
H	5.611397	3.081764	-3.551063
H	5.601642	0.207916	-2.385771
H	3.874204	-0.140703	-2.456874
H	4.692570	0.598035	-3.830244
H	1.244088	-3.463289	-1.101626
H	0.244167	-2.825992	-2.410901
H	-2.217720	-1.535037	-1.608438
H	0.000686	-3.665506	1.417340
H	-4.339460	-2.157010	1.681766
H	-4.619717	-1.592096	0.048044
H	-2.779894	-0.664698	3.183813
H	-4.559334	0.725655	-0.446131
H	-2.345927	1.659734	3.860767
H	-4.121432	3.052077	0.227492
H	-3.007285	3.531050	2.383392

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	1.339432
O1	C14	1.433456
O2	C10	1.203113
O3	C17	1.344758
O3	C18	1.350291
C4	C5	1.493440
C4	C7	1.510383
C4	C6	1.521171
C4	C8	1.509979
C5	C9	1.485885
C5	C6	1.513049
C5	H26	1.086435
C6	H27	1.084150
C6	C10	1.478557
C7	H28	1.090065
C7	H30	1.092102
C7	H29	1.091157
C8	H32	1.091272
C8	H31	1.091597
C8	H33	1.086734
C9	H34	1.086426
C9	C11	1.333665
C11	C12	1.498701
C11	C13	1.498216
C12	H37	1.092840
C12	H36	1.092882
C12	H35	1.089314
C13	H40	1.093331
C13	H38	1.092761
C13	H39	1.087843
C14	H42	1.089291
C14	H41	1.090455
C14	C15	1.486448
C15	C16	1.429479
C15	C17	1.353527
C16	C18	1.352531
C16	H43	1.078552
C17	H44	1.077319
C18	C19	1.488407
C19	C20	1.511911
C19	H45	1.092478
C19	H46	1.091267
C20	C21	1.391799
C20	C22	1.389418
C21	C23	1.385962
C21	H47	1.083396
C22	H48	1.083748
C22	C24	1.387595
C23	H49	1.082260
C23	C25	1.387967
C24	C25	1.385771
C24	H50	1.082229
C25	H51	1.081981

Total SCF energy

	Value	Units
Total Energy	-1079.72676226	Eh
Nuclear Repulsion	2197.20703798	Eh
Electronic Energy	-3276.93380023	Eh
One Electron Energy	-5832.80828597	Eh
Two Electron Energy	2555.87448574	Eh
Potential Energy	-2154.64610249	Eh
Kinetic Energy	1074.91934023	Eh
Virial Ratio	2.00447236
Dispersion correction	-0.027605103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.09283	-15.55697	-0.46414
y	18.74814	-18.17346	0.57468
z	-8.16723	7.56676	-0.60047
μ [Debye]			2.41971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72676226	Eh
Final Single Point Energy	-1079.75436736
Nuclear Repulsion	2197.20703798	Eh
Dispersion correction	-0.027605103	Eh

Report data

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