Resmethrin_RS_CONF2_gas

Title:	Resmethrin_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415863
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_CONF2_gas
O	2.075863	1.880858	-1.015600
O	2.585571	1.165796	1.039929
O	-1.680489	1.795816	1.226203
C	4.179913	-1.109381	-0.297471
C	2.762875	-1.560631	-0.393421
C	3.157051	-0.158666	-0.876233
C	4.830356	-0.859266	1.041501
C	5.144136	-1.685651	-1.310250
C	1.889363	-1.748025	0.790816
C	2.605290	1.003256	-0.151942
C	0.556764	-1.705797	0.756067
C	-0.265255	-1.910004	1.991110
C	-0.229598	-1.417946	-0.484498
C	1.354024	2.977383	-0.449554
C	-0.007498	2.564709	-0.010775
C	-1.187445	2.478187	-0.816104
C	-0.377049	2.130759	1.217460
C	-2.170446	2.006400	-0.014795
C	-3.589131	1.635956	-0.263090
C	-3.778326	0.138999	-0.336756
C	-3.951073	-0.613880	0.819430
C	-3.738928	-0.516358	-1.562168
C	-4.085254	-1.992502	0.751725
C	-3.877756	-1.893960	-1.634652
C	-4.050783	-2.636916	-0.476238
H	2.551374	-2.235802	-1.218603
H	3.185857	-0.028782	-1.952074
H	5.644522	-0.139966	0.938204
H	4.149479	-0.473465	1.792939
H	5.261793	-1.790429	1.414520
H	5.982010	-1.007873	-1.482611
H	5.550750	-2.634364	-0.954984
H	4.665321	-1.872573	-2.272542
H	2.376681	-1.935276	1.741594
H	-0.946974	-2.756203	1.874155
H	-0.891992	-1.035549	2.183381
H	0.351415	-2.088121	2.871333
H	-0.770459	-0.474435	-0.382102
H	-0.990741	-2.182860	-0.654657
H	0.387349	-1.343426	-1.377874
H	1.291228	3.712631	-1.251125
H	1.914389	3.422898	0.373245
H	-1.281102	2.730748	-1.860505
H	0.169995	1.999548	2.135983
H	-3.899377	2.097439	-1.201892
H	-4.229858	2.058037	0.516282
H	-3.980320	-0.118891	1.782522
H	-3.598422	0.057136	-2.470888
H	-4.220111	-2.563995	1.660809
H	-3.851644	-2.387688	-2.597318
H	-4.161393	-3.711950	-0.530340

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	1.340292
O1	C14	1.429625
O2	C10	1.203065
O3	C18	1.350733
O3	C17	1.345815
C4	C5	1.490245
C4	C8	1.512460
C4	C6	1.511645
C4	C7	1.509463
C5	H26	1.086975
C5	C9	1.483427
C5	C6	1.534271
C6	C10	1.476178
C6	H27	1.084036
C7	H29	1.084940
C7	H28	1.091297
C7	H30	1.091946
C8	H31	1.091386
C8	H33	1.090967
C8	H32	1.091607
C9	H34	1.084675
C9	C11	1.333721
C11	C12	1.497580
C11	C13	1.496738
C12	H35	1.092919
C12	H36	1.092904
C12	H37	1.089404
C13	H39	1.092422
C13	H38	1.092350
C13	H40	1.088254
C14	C15	1.488815
C14	H42	1.090638
C14	H41	1.089518
C15	C17	1.354046
C15	C16	1.431194
C16	H43	1.078579
C16	C18	1.353133
C17	H44	1.077106
C18	C19	1.487127
C19	H46	1.093665
C19	C20	1.510663
C19	H45	1.091132
C20	C22	1.390208
C20	C21	1.390480
C21	C23	1.386790
C21	H47	1.083243
C22	H48	1.083702
C22	C24	1.386476
C23	H49	1.082231
C23	C25	1.387210
C24	H50	1.082208
C24	C25	1.387027
C25	H51	1.082063

Total SCF energy

	Value	Units
Total Energy	-1079.72918089	Eh
Nuclear Repulsion	2249.40498019	Eh
Electronic Energy	-3329.13416109	Eh
One Electron Energy	-5937.52423580	Eh
Two Electron Energy	2608.39007471	Eh
Potential Energy	-2154.64612357	Eh
Kinetic Energy	1074.91694267	Eh
Virial Ratio	2.00447685
Dispersion correction	-0.030012215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.01315	-10.41325	-0.40010
y	-14.02008	13.97979	-0.04029
z	-0.74163	0.05395	-0.68768
μ [Debye]			2.02486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72918089	Eh
Final Single Point Energy	-1079.75919311
Nuclear Repulsion	2249.40498019	Eh
Dispersion correction	-0.030012215	Eh

Report data

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