Resmethrin_RR_CONF422_gas

Title:	Resmethrin_RR_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409563
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_CONF422_gas
O	1.740248	-2.250101	-0.084725
O	1.035762	-1.167447	-1.912490
O	-2.721376	-2.405466	-0.138615
C	2.149659	1.254923	-0.181897
C	2.998412	0.981520	-1.387894
C	2.649533	-0.152637	-0.465722
C	2.779707	1.946315	1.001616
C	0.694827	1.604477	-0.372879
C	4.405855	1.447081	-1.490395
C	1.722786	-1.211348	-0.926598
C	4.774619	2.670220	-1.872555
C	6.218354	3.055851	-1.982842
C	3.794765	3.746911	-2.227518
C	0.816885	-3.309847	-0.341257
C	-0.572035	-2.926020	0.020806
C	-1.066545	-2.575028	1.317215
C	-1.626920	-2.792280	-0.814396
C	-2.374770	-2.264678	1.158685
C	-3.408742	-1.753607	2.091597
C	-3.831720	-0.328972	1.803780
C	-5.145945	0.068674	2.019262
C	-2.916742	0.614070	1.348253
C	-5.539051	1.378956	1.789145
C	-3.306379	1.922972	1.112810
C	-4.619906	2.310954	1.332664
H	2.448556	0.959960	-2.325534
H	3.426689	-0.498670	0.208184
H	2.238939	1.706507	1.918891
H	2.750975	3.030149	0.871497
H	3.822670	1.665745	1.141516
H	0.250758	1.124010	-1.241603
H	0.588858	2.684389	-0.497369
H	0.109777	1.319301	0.504321
H	5.181663	0.724170	-1.254074
H	6.883086	2.236405	-1.712057
H	6.465661	3.365200	-3.001427
H	6.449169	3.905322	-1.335339
H	2.759602	3.435548	-2.101617
H	3.955313	4.634904	-1.611148
H	3.925575	4.063734	-3.265389
H	1.169421	-4.133223	0.280225
H	0.870784	-3.627651	-1.384419
H	-0.511599	-2.545980	2.241503
H	-1.729452	-2.921472	-1.879327
H	-3.003186	-1.819119	3.104826
H	-4.289268	-2.402523	2.075468
H	-5.873943	-0.655261	2.366453
H	-1.890303	0.320421	1.163686
H	-6.567571	1.669275	1.959586
H	-2.580942	2.640056	0.750258
H	-4.926210	3.331416	1.143898

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	1.428800
O1	C10	1.337185
O2	C10	1.202461
O3	C17	1.343182
O3	C18	1.350165
C4	C6	1.520413
C4	C5	1.499853
C4	C7	1.508538
C4	C8	1.508376
C5	C9	1.485984
C5	H26	1.087187
C5	C6	1.502807
C6	C10	1.480586
C6	H27	1.085292
C7	H30	1.089065
C7	H29	1.091995
C7	H28	1.091481
C8	H31	1.087533
C8	H32	1.092217
C8	H33	1.092286
C9	H34	1.086428
C9	C11	1.333455
C11	C12	1.498414
C11	C13	1.498458
C12	H35	1.089351
C12	H36	1.092874
C12	H37	1.092766
C13	H40	1.093007
C13	H38	1.088283
C13	H39	1.092803
C14	H41	1.090170
C14	H42	1.091829
C14	C15	1.485770
C15	C17	1.352121
C15	C16	1.431227
C16	C18	1.353847
C16	H43	1.078479
C17	H44	1.077628
C18	C19	1.483447
C19	C20	1.513715
C19	H45	1.093344
C19	H46	1.093928
C20	C21	1.389871
C20	C22	1.390690
C21	C23	1.387200
C21	H47	1.083792
C22	H48	1.083454
C22	C24	1.385812
C23	C25	1.386298
C23	H49	1.082215
C24	H50	1.082549
C24	C25	1.387162
C25	H51	1.082034

Total SCF energy

	Value	Units
Total Energy	-1079.73099584	Eh
Nuclear Repulsion	2123.70384374	Eh
Electronic Energy	-3203.43483957	Eh
One Electron Energy	-5685.72431601	Eh
Two Electron Energy	2482.28947644	Eh
Potential Energy	-2154.65273116	Eh
Kinetic Energy	1074.92173532	Eh
Virial Ratio	2.00447406
Dispersion correction	-0.024810506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12854	-19.79178	0.33676
y	22.66074	-22.46515	0.19558
z	-1.73302	2.36012	0.62710
μ [Debye]			1.87632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73099584	Eh
Final Single Point Energy	-1079.75580634
Nuclear Repulsion	2123.70384374	Eh
Dispersion correction	-0.024810506	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License