Resmethrin_RR_CONF854_gas

Title:	Resmethrin_RR_CONF854_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409509
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_CONF854_gas
O	1.075797	-1.762751	-1.619807
O	0.352727	0.331350	-1.311644
O	-1.591236	-3.104435	1.545709
C	3.192995	0.582570	0.038210
C	3.169778	1.261964	-1.297326
C	2.691087	-0.160144	-1.190259
C	4.515307	0.107463	0.588461
C	2.230465	1.037908	1.107176
C	4.404515	1.566226	-2.066491
C	1.254235	-0.463221	-1.371613
C	5.222834	2.587962	-1.814386
C	6.435980	2.847282	-2.654437
C	5.002456	3.555178	-0.691840
C	-0.270857	-2.225792	-1.750774
C	-0.967546	-2.333759	-0.438428
C	-1.919513	-1.432005	0.133447
C	-0.815306	-3.325344	0.471155
C	-2.268417	-1.952970	1.332816
C	-3.196037	-1.508876	2.410369
C	-4.163970	-0.464938	1.923674
C	-5.244358	-0.830189	1.125436
C	-3.996243	0.875365	2.246112
C	-6.139619	0.121358	0.666122
C	-4.891177	1.832866	1.787997
C	-5.965332	1.458362	0.997248
H	2.361894	1.980061	-1.416039
H	3.361420	-0.930872	-1.556628
H	4.364895	-0.715381	1.289492
H	5.018741	0.914019	1.125459
H	5.193472	-0.233743	-0.192378
H	1.294689	1.414927	0.702555
H	2.687665	1.837018	1.694527
H	1.994458	0.222111	1.793077
H	4.633860	0.915259	-2.905336
H	6.544202	2.117535	-3.455856
H	6.394268	3.840109	-3.109252
H	7.345525	2.820772	-2.049067
H	5.869863	3.582155	-0.027561
H	4.875311	4.570797	-1.075293
H	4.127776	3.313795	-0.091144
H	-0.173244	-3.205462	-2.217440
H	-0.832534	-1.583914	-2.431384
H	-2.285223	-0.516890	-0.301532
H	-0.211925	-4.219145	0.482460
H	-2.625710	-1.119483	3.259838
H	-3.746040	-2.374942	2.791037
H	-5.382817	-1.871681	0.860158
H	-3.157514	1.175560	2.862611
H	-6.976069	-0.179940	0.049166
H	-4.747330	2.872601	2.050920
H	-6.665192	2.202690	0.641049

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	1.334998
O1	C14	1.430048
O2	C10	1.203186
O3	C18	1.352690
O3	C17	1.343702
C4	C8	1.508803
C4	C7	1.508977
C4	C6	1.520747
C4	C5	1.498590
C5	C6	1.504327
C5	H26	1.087397
C5	C9	1.486192
C6	H27	1.085170
C6	C10	1.479624
C7	H28	1.091394
C7	H29	1.091946
C7	H30	1.089054
C8	H31	1.086986
C8	H33	1.091643
C8	H32	1.092058
C9	C11	1.333097
C9	H34	1.086286
C11	C12	1.498218
C11	C13	1.498060
C12	H37	1.092908
C12	H35	1.089273
C12	H36	1.092841
C13	H39	1.093016
C13	H38	1.092881
C13	H40	1.088194
C14	H41	1.089522
C14	H42	1.091200
C14	C15	1.489726
C15	C17	1.354164
C15	C16	1.430539
C16	C18	1.353375
C16	H43	1.077212
C17	H44	1.078460
C18	C19	1.489570
C19	H45	1.094759
C19	H46	1.094295
C19	C20	1.504517
C20	C21	1.392060
C20	C22	1.388708
C21	C23	1.384884
C21	H47	1.083628
C22	H48	1.083353
C22	C24	1.388375
C23	C25	1.388380
C23	H49	1.082157
C24	H50	1.082067
C24	C25	1.385405
C25	H51	1.081992

Total SCF energy

	Value	Units
Total Energy	-1079.73130105	Eh
Nuclear Repulsion	2078.22029987	Eh
Electronic Energy	-3157.95160092	Eh
One Electron Energy	-5594.99955111	Eh
Two Electron Energy	2437.04795019	Eh
Potential Energy	-2154.65011634	Eh
Kinetic Energy	1074.91881530	Eh
Virial Ratio	2.00447707
Dispersion correction	-0.023340934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.00141	-26.57363	0.42778
y	17.01472	-17.11701	-0.10229
z	-0.82770	0.93260	0.10490
μ [Debye]			1.14933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73130105	Eh
Final Single Point Energy	-1079.75464198
Nuclear Repulsion	2078.22029987	Eh
Dispersion correction	-0.023340934	Eh

Report data

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