Resmethrin_RR_CONF457_gas

Title:	Resmethrin_RR_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445521
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_CONF457_gas
O	1.567421	-1.802381	-0.016733
O	1.164044	-0.877860	-2.014547
O	-2.794466	-1.860200	-0.551299
C	1.949704	1.718938	-0.390524
C	3.018314	1.331769	-1.358239
C	2.482587	0.293869	-0.400694
C	2.330950	2.537755	0.820626
C	0.564162	2.023258	-0.906447
C	4.409383	1.839477	-1.234145
C	1.669833	-0.825122	-0.922943
C	5.520951	1.123976	-1.410995
C	6.877492	1.750245	-1.288518
C	5.523706	-0.335062	-1.751706
C	0.707903	-2.898097	-0.343873
C	-0.721351	-2.537431	-0.150783
C	-1.430855	-2.438782	1.088073
C	-1.608470	-2.165740	-1.103014
C	-2.682139	-2.022407	0.783965
C	-3.860527	-1.677829	1.618181
C	-4.177569	-0.199731	1.600299
C	-5.426471	0.258114	1.203615
C	-3.216838	0.729148	1.990257
C	-5.717250	1.615725	1.201435
C	-3.503106	2.084062	1.990374
C	-4.756855	2.532446	1.596483
H	2.667215	1.197039	-2.379023
H	3.111801	0.037628	0.444320
H	1.617080	2.379339	1.630725
H	2.326912	3.603565	0.582118
H	3.322837	2.287194	1.196695
H	-0.194264	1.807471	-0.151327
H	0.311532	1.458626	-1.800508
H	0.490265	3.083848	-1.153364
H	4.513977	2.898471	-1.013003
H	7.473169	1.250208	-0.520608
H	7.436712	1.659901	-2.223011
H	6.820083	2.807629	-1.033251
H	6.075691	-0.508884	-2.678685
H	6.031667	-0.915378	-0.977028
H	4.525460	-0.745553	-1.881547
H	1.002682	-3.693724	0.339796
H	0.892413	-3.241959	-1.362720
H	-1.050319	-2.648294	2.075333
H	-1.522732	-2.064453	-2.172252
H	-3.650218	-2.000557	2.640785
H	-4.736516	-2.245613	1.292199
H	-6.181598	-0.452527	0.889349
H	-2.232027	0.386800	2.286740
H	-6.695644	1.955299	0.887469
H	-2.745691	2.793785	2.296925
H	-4.980533	3.591072	1.595016

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	1.430519
O1	C10	1.336690
O2	C10	1.204244
O3	C17	1.343254
O3	C18	1.349762
C4	C7	1.510859
C4	C5	1.492749
C4	C6	1.521476
C4	C8	1.509475
C5	H26	1.087852
C5	C9	1.486015
C5	C6	1.510342
C6	C10	1.478328
C6	H27	1.084259
C7	H29	1.092178
C7	H30	1.089976
C7	H28	1.091314
C8	H32	1.087187
C8	H33	1.091458
C8	H31	1.091778
C9	H34	1.086882
C9	C11	1.333717
C11	C13	1.498294
C11	C12	1.499139
C12	H35	1.092956
C12	H37	1.089274
C12	H36	1.092779
C13	H39	1.093123
C13	H38	1.092791
C13	H40	1.087132
C14	H41	1.089642
C14	H42	1.091024
C14	C15	1.486651
C15	C16	1.431046
C15	C17	1.353469
C16	H43	1.078603
C16	C18	1.353352
C17	H44	1.077441
C18	C19	1.484334
C19	H45	1.092750
C19	C20	1.511823
C19	H46	1.093618
C20	C21	1.388069
C20	C22	1.392080
C21	C23	1.388404
C21	H47	1.083508
C22	H48	1.083954
C22	C24	1.384825
C23	H49	1.082192
C23	C25	1.385207
C24	C25	1.388555
C24	H50	1.082293
C25	H51	1.082000

Total SCF energy

	Value	Units
Total Energy	-1079.73206685	Eh
Nuclear Repulsion	2117.97176955	Eh
Electronic Energy	-3197.70383640	Eh
One Electron Energy	-5674.36349671	Eh
Two Electron Energy	2476.65966030	Eh
Potential Energy	-2154.64602425	Eh
Kinetic Energy	1074.91395740	Eh
Virial Ratio	2.00448232
Dispersion correction	-0.023801902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.16124	-22.89840	0.26284
y	13.77324	-13.81018	-0.03695
z	-0.36575	1.05033	0.68458
μ [Debye]			1.86629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73206685	Eh
Final Single Point Energy	-1079.75586875
Nuclear Repulsion	2117.97176955	Eh
Dispersion correction	-0.023801902	Eh

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