Resmethrin_RR_CONF77_gas

Title:	Resmethrin_RR_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445486
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_CONF77_gas
O	1.698218	-2.369673	-0.958058
O	2.150754	-1.624173	1.101894
O	-2.021568	-2.312749	1.343153
C	3.880164	0.526761	-0.346936
C	2.504048	1.083029	-0.140242
C	2.679510	-0.274931	-0.803575
C	4.751758	1.093636	-1.443726
C	4.675507	0.113158	0.867997
C	1.961614	2.210022	-0.919932
C	2.170949	-1.466968	-0.091178
C	1.259227	3.245177	-0.451286
C	0.780657	4.326080	-1.375993
C	0.889167	3.449263	0.986627
C	0.971359	-3.472851	-0.406435
C	-0.372502	-3.030501	0.047353
C	-1.461798	-2.601521	-0.775294
C	-0.779944	-2.823884	1.320667
C	-2.429959	-2.167294	0.064623
C	-3.724263	-1.478247	-0.165819
C	-3.630409	0.004717	0.122303
C	-2.674959	0.783226	-0.524476
C	-4.483207	0.614195	1.032730
C	-2.580446	2.141011	-0.271908
C	-4.389382	1.975236	1.291721
C	-3.437800	2.742773	0.639573
H	2.155470	1.008792	0.883651
H	2.524673	-0.301058	-1.876525
H	5.231386	2.015672	-1.110831
H	4.201398	1.321123	-2.355626
H	5.538458	0.384706	-1.706972
H	4.052581	-0.249411	1.680672
H	5.247557	0.967345	1.235395
H	5.387541	-0.674992	0.614992
H	2.157335	2.187157	-1.988037
H	1.020052	4.115017	-2.417567
H	-0.301891	4.462546	-1.302840
H	1.228351	5.289319	-1.117923
H	1.307653	2.702172	1.656751
H	1.227448	4.428828	1.333558
H	-0.196492	3.428995	1.113265
H	1.529577	-3.940418	0.406241
H	0.898211	-4.189768	-1.223793
H	-1.503259	-2.599628	-1.853059
H	-0.293423	-2.973672	2.270275
H	-4.514402	-1.925851	0.442472
H	-4.010740	-1.636833	-1.208270
H	-1.986269	0.320419	-1.221158
H	-5.226317	0.019689	1.550709
H	-1.829625	2.726990	-0.786113
H	-5.058670	2.433267	2.008243
H	-3.361948	3.803461	0.840965

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	1.337846
O1	C14	1.431647
O2	C10	1.203554
O3	C17	1.342905
O3	C18	1.350029
C4	C6	1.514199
C4	C8	1.509868
C4	C5	1.498617
C4	C7	1.511281
C5	C9	1.473860
C5	H26	1.084147
C5	C6	1.521464
C6	C10	1.478883
C6	H27	1.084379
C7	H29	1.089132
C7	H28	1.091335
C7	H30	1.091227
C8	H32	1.091722
C8	H31	1.086248
C8	H33	1.091872
C9	C11	1.335860
C9	H34	1.086130
C11	C12	1.500821
C11	C13	1.498729
C12	H36	1.093565
C12	H35	1.089373
C12	H37	1.093096
C13	H40	1.093208
C13	H38	1.087355
C13	H39	1.092860
C14	H42	1.089676
C14	H41	1.091178
C14	C15	1.485786
C15	C16	1.430852
C15	C17	1.352785
C16	H43	1.078564
C16	C18	1.353274
C17	H44	1.077448
C18	C19	1.484288
C19	C20	1.513607
C19	H46	1.092668
C19	H45	1.093017
C20	C21	1.391864
C20	C22	1.388382
C21	H47	1.083444
C21	C23	1.384306
C22	C24	1.388637
C22	H48	1.083491
C23	H49	1.082363
C23	C25	1.388514
C24	H50	1.082193
C24	C25	1.385611
C25	H51	1.082299

Total SCF energy

	Value	Units
Total Energy	-1079.73118626	Eh
Nuclear Repulsion	2178.92324298	Eh
Electronic Energy	-3258.65442924	Eh
One Electron Energy	-5796.22087708	Eh
Two Electron Energy	2537.56644784	Eh
Potential Energy	-2154.64600688	Eh
Kinetic Energy	1074.91482062	Eh
Virial Ratio	2.00448070
Dispersion correction	-0.024934025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.24837	-14.34938	-0.10100
y	21.13950	-20.89703	0.24247
z	-4.10628	3.51649	-0.58979
μ [Debye]			1.64107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73118626	Eh
Final Single Point Energy	-1079.75612029
Nuclear Repulsion	2178.92324298	Eh
Dispersion correction	-0.024934025	Eh

Report data

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