Resmethrin_RR_CONF70_gas

Title:	Resmethrin_RR_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409530
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_CONF70_gas
O	1.733913	-2.032157	-0.017468
O	1.145599	-1.215790	-2.017294
O	-2.593521	-2.350267	-0.362536
C	1.136369	1.401530	-0.225211
C	2.209499	1.443885	-1.263297
C	2.100727	0.231665	-0.373006
C	1.295595	2.219223	1.033724
C	-0.303864	1.266091	-0.659724
C	3.383308	2.348778	-1.156529
C	1.615037	-1.050214	-0.921766
C	4.605061	2.074445	-1.616003
C	5.728161	3.058392	-1.487923
C	4.957367	0.786048	-2.294710
C	0.960542	-3.210826	-0.258651
C	-0.476251	-2.910784	-0.020177
C	-1.075569	-2.558487	1.230559
C	-1.451213	-2.756999	-0.944786
C	-2.357102	-2.220694	0.960954
C	-3.441965	-1.638165	1.795072
C	-3.459570	-0.131564	1.676001
C	-2.789665	0.657507	2.604195
C	-4.091236	0.488612	0.603316
C	-2.752143	2.037155	2.467725
C	-4.054092	1.867489	0.462628
C	-3.383724	2.646479	1.394023
H	1.854644	1.267267	-2.276008
H	2.829324	0.138685	0.424918
H	2.330824	2.276410	1.370641
H	0.703234	1.787383	1.842207
H	0.939602	3.239792	0.876447
H	-0.902607	0.767496	0.105588
H	-0.414859	0.711626	-1.588508
H	-0.735699	2.256941	-0.811884
H	3.214925	3.316698	-0.692780
H	6.119376	3.339551	-2.468900
H	5.418863	3.969549	-0.977085
H	6.565140	2.628348	-0.931866
H	5.336451	0.973995	-3.302419
H	5.756142	0.269154	-1.756520
H	4.113731	0.104731	-2.380188
H	1.339192	-3.943749	0.453251
H	1.127033	-3.596123	-1.265830
H	-0.597616	-2.535388	2.196936
H	-1.463118	-2.877426	-2.015363
H	-3.275876	-1.929727	2.833309
H	-4.409469	-2.054874	1.504007
H	-2.290505	0.188507	3.444233
H	-4.611851	-0.112167	-0.132404
H	-2.229628	2.636352	3.202114
H	-4.549454	2.334671	-0.378481
H	-3.355771	3.722507	1.284494

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	1.340186
O1	C14	1.430221
O2	C10	1.203316
O3	C18	1.350670
O3	C17	1.345107
C4	C7	1.509600
C4	C5	1.493661
C4	C6	1.523290
C4	C8	1.510436
C5	H26	1.087520
C5	C9	1.485954
C5	C6	1.507954
C6	C10	1.476566
C6	H27	1.084519
C7	H29	1.091340
C7	H28	1.090175
C7	H30	1.092258
C8	H33	1.091521
C8	H32	1.087378
C8	H31	1.092150
C9	C11	1.333812
C9	H34	1.086409
C11	C12	1.498636
C11	C13	1.498242
C12	H37	1.093010
C12	H36	1.089416
C12	H35	1.092893
C13	H38	1.092935
C13	H39	1.093101
C13	H40	1.087760
C14	H41	1.089659
C14	H42	1.091138
C14	C15	1.487034
C15	C16	1.430956
C15	C17	1.352443
C16	H43	1.078359
C16	C18	1.352449
C17	H44	1.077395
C18	C19	1.487286
C19	H45	1.091114
C19	C20	1.511401
C19	H46	1.092899
C20	C22	1.390782
C20	C21	1.390306
C21	H47	1.083875
C21	C23	1.386889
C22	C24	1.386533
C22	H48	1.083171
C23	H49	1.082306
C23	C25	1.386725
C24	H50	1.082177
C24	C25	1.386981
C25	H51	1.081949

Total SCF energy

	Value	Units
Total Energy	-1079.72967679	Eh
Nuclear Repulsion	2201.89347004	Eh
Electronic Energy	-3281.62314683	Eh
One Electron Energy	-5842.34722813	Eh
Two Electron Energy	2560.72408130	Eh
Potential Energy	-2154.64646970	Eh
Kinetic Energy	1074.91679291	Eh
Virial Ratio	2.00447745
Dispersion correction	-0.027633514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.38006	-17.33518	0.04489
y	17.47661	-17.34052	0.13609
z	-1.11965	1.84275	0.72310
μ [Debye]			1.87372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72967679	Eh
Final Single Point Energy	-1079.7573103
Nuclear Repulsion	2201.89347004	Eh
Dispersion correction	-0.027633514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License