Resmethrin_RR_CONF199_gas

Title:	Resmethrin_RR_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405481
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_CONF199_gas
O	1.178272	-0.561467	0.881316
O	1.909428	-1.598368	-0.961185
O	-2.456530	-1.993737	-1.142880
C	2.758473	1.293697	-1.796808
C	3.947256	0.547855	-1.272256
C	2.674703	0.607799	-0.446637
C	2.748989	2.804331	-1.769844
C	2.034360	0.730611	-2.995963
C	5.167035	1.215976	-0.787330
C	1.898965	-0.633573	-0.239026
C	6.426888	0.802664	-0.946471
C	7.569955	1.602387	-0.394639
C	6.835762	-0.450014	-1.660775
C	0.346977	-1.684770	1.191869
C	-0.934662	-1.663292	0.435191
C	-2.159913	-1.034713	0.827059
C	-1.184110	-2.223425	-0.772042
C	-3.047974	-1.271144	-0.166377
C	-4.477523	-0.904075	-0.365922
C	-5.039926	-0.200665	0.838581
C	-5.433718	-0.928016	1.957782
C	-5.150769	1.183842	0.869369
C	-5.931156	-0.286070	3.080593
C	-5.650327	1.830950	1.990625
C	-6.041292	1.097251	3.099699
H	4.096861	-0.415362	-1.746603
H	2.684661	1.276127	0.407203
H	1.724825	3.175708	-1.832524
H	3.301834	3.205530	-2.621119
H	3.189082	3.221423	-0.865202
H	0.979783	1.013382	-2.982536
H	2.087404	-0.353181	-3.053782
H	2.473078	1.137155	-3.909208
H	5.016501	2.140629	-0.238259
H	8.158426	1.012504	0.312845
H	8.255262	1.908310	-1.189427
H	7.232888	2.501582	0.119684
H	7.403965	-1.103000	-0.993737
H	6.000870	-1.027324	-2.050321
H	7.495021	-0.216950	-2.500655
H	0.156318	-1.599227	2.260985
H	0.889190	-2.615363	1.019746
H	-2.350206	-0.485345	1.734960
H	-0.566705	-2.783841	-1.454145
H	-5.060940	-1.805785	-0.578366
H	-4.577859	-0.267464	-1.250512
H	-5.347207	-2.008059	1.949200
H	-4.843532	1.763035	0.006870
H	-6.235871	-0.866298	3.941728
H	-5.734613	2.909672	1.996207
H	-6.433178	1.599582	3.974219

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	1.334078
O1	C14	1.431539
O2	C10	1.205177
O3	C17	1.345113
O3	C18	1.351112
C4	C7	1.510904
C4	C5	1.498212
C4	C8	1.509761
C4	C6	1.516719
C5	C6	1.518101
C5	H26	1.084054
C5	C9	1.472888
C6	C10	1.478471
C6	H27	1.084345
C7	H30	1.089048
C7	H28	1.091220
C7	H29	1.091452
C8	H32	1.086629
C8	H33	1.091681
C8	H31	1.091912
C9	H34	1.085874
C9	C11	1.335433
C11	C13	1.498870
C11	C12	1.500226
C12	H35	1.093066
C12	H37	1.089355
C12	H36	1.093125
C13	H39	1.087234
C13	H40	1.092858
C13	H38	1.092788
C14	H41	1.089347
C14	H42	1.090699
C14	C15	1.488496
C15	C16	1.431751
C15	C17	1.354025
C16	C18	1.353317
C16	H43	1.078101
C17	H44	1.077274
C18	C19	1.489352
C19	H46	1.094459
C19	C20	1.503965
C19	H45	1.094801
C20	C22	1.389278
C20	C21	1.391662
C21	H47	1.083536
C21	C23	1.385729
C22	C24	1.387632
C22	H48	1.083404
C23	C25	1.387830
C23	H49	1.082160
C24	C25	1.386078
C24	H50	1.082024
C25	H51	1.081987

Total SCF energy

	Value	Units
Total Energy	-1079.73399354	Eh
Nuclear Repulsion	2041.77810140	Eh
Electronic Energy	-3121.51209494	Eh
One Electron Energy	-5521.89308007	Eh
Two Electron Energy	2400.38098513	Eh
Potential Energy	-2154.64024279	Eh
Kinetic Energy	1074.90624925	Eh
Virial Ratio	2.00449132
Dispersion correction	-0.021812672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.52974	-27.59414	-0.06440
y	12.41678	-11.88849	0.52829
z	-7.45068	7.82464	0.37396
μ [Debye]			1.65331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73399354	Eh
Final Single Point Energy	-1079.75580621
Nuclear Repulsion	2041.7781014	Eh
Dispersion correction	-0.021812672	Eh

Report data

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