Resmethrin_RS_CONF10_gas

Title:	Resmethrin_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409056
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_CONF10_gas
O	2.203956	2.037664	0.021614
O	1.809900	0.285269	1.357424
O	-1.995010	3.250803	-0.828179
C	4.240414	-1.033170	-0.057059
C	3.044267	-1.387347	-0.870587
C	3.306772	0.075303	-0.500779
C	4.334591	-1.445636	1.391654
C	5.579388	-1.050986	-0.758374
C	1.897826	-2.141419	-0.309525
C	2.372754	0.766563	0.409229
C	0.654295	-2.109561	-0.787700
C	-0.441282	-2.905741	-0.150647
C	0.236117	-1.257873	-1.946126
C	1.272220	2.835050	0.753892
C	-0.106669	2.719624	0.207681
C	-1.012905	1.611442	0.291583
C	-0.765747	3.674555	-0.486781
C	-2.139690	1.991654	-0.356547
C	-3.446875	1.338767	-0.647884
C	-3.602718	-0.022212	-0.025125
C	-3.568376	-0.181433	1.358309
C	-3.832964	-1.141363	-0.816602
C	-3.758526	-1.428131	1.932279
C	-4.035916	-2.389709	-0.244855
C	-3.998215	-2.536998	1.131989
H	3.244622	-1.586304	-1.920380
H	3.676921	0.701535	-1.304165
H	3.382652	-1.424725	1.912699
H	4.737620	-2.458401	1.457515
H	5.018877	-0.786548	1.928839
H	6.014679	-2.051566	-0.727342
H	5.496763	-0.760604	-1.806714
H	6.282167	-0.366949	-0.279419
H	2.098873	-2.769972	0.551337
H	-0.073456	-3.526380	0.665610
H	-0.935667	-3.556992	-0.875997
H	-1.216569	-2.248990	0.250712
H	1.060698	-0.700878	-2.387327
H	-0.519647	-0.532390	-1.632845
H	-0.220693	-1.865638	-2.731696
H	1.629190	3.859961	0.649977
H	1.297313	2.574458	1.813036
H	-0.832211	0.665420	0.775045
H	-0.492415	4.671642	-0.793578
H	-3.579121	1.260416	-1.731416
H	-4.255904	1.991019	-0.300110
H	-3.391298	0.679291	1.991949
H	-3.859363	-1.036319	-1.894670
H	-3.724768	-1.534074	3.008660
H	-4.215962	-3.248164	-0.878546
H	-4.150998	-3.509563	1.580691

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	1.339566
O1	C14	1.428351
O2	C10	1.203130
O3	C17	1.344324
O3	C18	1.352341
C4	C6	1.515680
C4	C7	1.509227
C4	C8	1.511625
C4	C5	1.489307
C5	C9	1.482478
C5	H26	1.087102
C5	C6	1.531343
C6	C10	1.475922
C6	H27	1.083792
C7	H28	1.085409
C7	H29	1.092000
C7	H30	1.091427
C8	H31	1.091605
C8	H33	1.091422
C8	H32	1.090947
C9	H34	1.084704
C9	C11	1.332680
C11	C13	1.497396
C11	C12	1.496672
C12	H37	1.092465
C12	H36	1.093013
C12	H35	1.089387
C13	H38	1.088502
C13	H39	1.093458
C13	H40	1.093240
C14	C15	1.487617
C14	H41	1.090261
C14	H42	1.091020
C15	C16	1.434005
C15	C17	1.352241
C16	H43	1.077656
C16	C18	1.354355
C17	H44	1.078433
C18	C19	1.489923
C19	H46	1.095859
C19	H45	1.094381
C19	C20	1.504786
C20	C21	1.392990
C20	C22	1.389945
C21	H47	1.083375
C21	C23	1.385588
C22	C24	1.387967
C22	H48	1.083495
C23	H49	1.082109
C23	C25	1.388345
C24	H50	1.082093
C24	C25	1.385213
C25	H51	1.081924

Total SCF energy

	Value	Units
Total Energy	-1079.72901161	Eh
Nuclear Repulsion	2219.78891639	Eh
Electronic Energy	-3299.51792800	Eh
One Electron Energy	-5878.22416726	Eh
Two Electron Energy	2578.70623926	Eh
Potential Energy	-2154.64050281	Eh
Kinetic Energy	1074.91149120	Eh
Virial Ratio	2.00448178
Dispersion correction	-0.028328473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.76175	-11.78879	-0.02705
y	-16.33365	16.43280	0.09915
z	-2.52786	2.16142	-0.36643
μ [Debye]			0.96734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72901161	Eh
Final Single Point Energy	-1079.75734008
Nuclear Repulsion	2219.78891639	Eh
Dispersion correction	-0.028328473	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License