Resmethrin_RR_CONF30_gas

Title:	Resmethrin_RR_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409594
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_CONF30_gas
O	1.889024	-2.205755	-0.884141
O	2.182657	-1.659162	1.266556
O	-2.460724	-2.334513	-0.799203
C	4.084922	0.553898	0.080828
C	2.738194	1.113656	0.385408
C	2.850605	-0.143121	-0.459368
C	4.935417	1.240494	-0.961402
C	4.891002	-0.070324	1.193266
C	2.227041	2.375149	-0.208921
C	2.301399	-1.395821	0.096204
C	0.966622	2.578430	-0.598588
C	0.525570	3.901204	-1.148465
C	-0.108364	1.538174	-0.519778
C	1.052938	-3.307824	-0.520295
C	-0.353406	-2.854363	-0.338149
C	-0.940524	-2.221210	0.804378
C	-1.331057	-2.887259	-1.273674
C	-2.216961	-1.925320	0.466505
C	-3.319726	-1.237977	1.191198
C	-3.451073	0.227683	0.843093
C	-3.849090	0.629505	-0.429468
C	-3.175155	1.204267	1.792814
C	-3.964986	1.974598	-0.741628
C	-3.292591	2.552499	1.484229
C	-3.686638	2.942277	0.214216
H	2.395523	0.911006	1.397577
H	2.679655	-0.015708	-1.521882
H	5.508819	2.055031	-0.513805
H	4.339787	1.661131	-1.771610
H	5.646807	0.539103	-1.400322
H	5.552120	-0.847911	0.806027
H	4.269055	-0.515034	1.965874
H	5.518347	0.689043	1.663927
H	2.933679	3.196792	-0.291269
H	1.339809	4.623999	-1.188091
H	0.121072	3.791623	-2.157824
H	-0.275918	4.325955	-0.539105
H	-0.478061	1.283629	-1.516671
H	0.209741	0.616772	-0.038629
H	-0.969625	1.916943	0.034351
H	1.432302	-3.805175	0.373028
H	1.125673	-4.005023	-1.354371
H	-0.459665	-2.011061	1.745352
H	-1.361619	-3.267369	-2.282304
H	-3.133977	-1.341172	2.261287
H	-4.265010	-1.752044	0.993729
H	-4.070391	-0.114637	-1.184579
H	-2.863868	0.909862	2.788066
H	-4.275200	2.269242	-1.735711
H	-3.074016	3.297100	2.238648
H	-3.778694	3.992302	-0.030209

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	1.336833
O1	C14	1.430377
O2	C10	1.205476
O3	C18	1.352359
O3	C17	1.344172
C4	C5	1.489891
C4	C7	1.510298
C4	C6	1.516966
C4	C8	1.508952
C5	H26	1.087647
C5	C9	1.485217
C5	C6	1.518477
C6	C10	1.476328
C6	H27	1.083695
C7	H29	1.090022
C7	H28	1.092064
C7	H30	1.091181
C8	H32	1.086972
C8	H31	1.091638
C8	H33	1.091660
C9	H34	1.086837
C9	C11	1.334848
C11	C12	1.498874
C11	C13	1.497978
C12	H36	1.092901
C12	H35	1.089490
C12	H37	1.092756
C13	H40	1.091923
C13	H38	1.093282
C13	H39	1.087050
C14	H42	1.089523
C14	H41	1.090551
C14	C15	1.488828
C15	C16	1.432117
C15	C17	1.353547
C16	H43	1.077414
C16	C18	1.353145
C17	H44	1.078310
C18	C19	1.487854
C19	H45	1.090982
C19	C20	1.512147
C19	H46	1.093993
C20	C21	1.392584
C20	C22	1.389898
C21	C23	1.385695
C21	H47	1.083012
C22	H48	1.083559
C22	C24	1.388073
C23	H49	1.082242
C23	C25	1.388351
C24	C25	1.385689
C24	H50	1.082291
C25	H51	1.082021

Total SCF energy

	Value	Units
Total Energy	-1079.73127273	Eh
Nuclear Repulsion	2209.34664383	Eh
Electronic Energy	-3289.07791656	Eh
One Electron Energy	-5857.18072267	Eh
Two Electron Energy	2568.10280611	Eh
Potential Energy	-2154.63768892	Eh
Kinetic Energy	1074.90641619	Eh
Virial Ratio	2.00448863
Dispersion correction	-0.027648234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03801	-13.36103	-0.32302
y	17.10954	-16.89445	0.21509
z	-1.78666	1.32929	-0.45737
μ [Debye]			1.52464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73127273	Eh
Final Single Point Energy	-1079.75892097
Nuclear Repulsion	2209.34664383	Eh
Dispersion correction	-0.027648234	Eh

Report data

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