Resmethrin_RR_CONF275_gas

Title:	Resmethrin_RR_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405458
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_CONF275_gas
O	1.482269	-1.773136	-0.181506
O	2.072115	-0.081317	1.157330
O	-2.276216	0.133737	1.183320
C	4.631516	-0.094309	-0.643082
C	3.720943	1.020802	-1.061468
C	3.169638	-0.377977	-0.946910
C	5.625089	-0.624218	-1.648510
C	5.151806	-0.120619	0.772999
C	3.829944	1.664545	-2.393149
C	2.201866	-0.692419	0.127931
C	4.443735	2.823937	-2.634044
C	4.496097	3.409570	-4.012737
C	5.123573	3.633756	-1.571965
C	0.509750	-2.202529	0.777162
C	-0.741442	-1.399528	0.726821
C	-1.860087	-1.578461	-0.148629
C	-1.061327	-0.339582	1.506247
C	-2.760459	-0.621248	0.175385
C	-4.117313	-0.288809	-0.332590
C	-5.179464	-0.423482	0.731967
C	-5.669868	-1.677269	1.082156
C	-5.660989	0.693628	1.402335
C	-6.626268	-1.811114	2.075660
C	-6.616580	0.563987	2.400018
C	-7.102286	-0.688924	2.739356
H	3.413833	1.673438	-0.249413
H	2.991887	-0.908930	-1.876179
H	5.923523	-1.642733	-1.394333
H	6.523970	-0.004960	-1.657204
H	5.231030	-0.635496	-2.663859
H	5.369513	-1.142024	1.091402
H	4.457857	0.312526	1.488344
H	6.084930	0.443482	0.827487
H	3.371300	1.143883	-3.229005
H	3.987177	2.783106	-4.744003
H	4.032443	4.398629	-4.038753
H	5.528995	3.541988	-4.343775
H	4.658249	4.618022	-1.474319
H	5.106986	3.156821	-0.594230
H	6.169399	3.811246	-1.834724
H	0.937581	-2.188882	1.780681
H	0.306578	-3.239981	0.513241
H	-1.973426	-2.328943	-0.914951
H	-0.527965	0.170888	2.290796
H	-4.333445	-0.955588	-1.169559
H	-4.127792	0.727299	-0.738202
H	-5.295631	-2.558277	0.573856
H	-5.284902	1.675972	1.143484
H	-7.000030	-2.793347	2.333804
H	-6.980060	1.444362	2.913667
H	-7.848347	-0.791768	3.516267

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	1.431508
O1	C10	1.334736
O2	C10	1.204136
O3	C18	1.349232
O3	C17	1.343230
C4	C5	1.499221
C4	C8	1.508867
C4	C7	1.509595
C4	C6	1.519824
C5	C9	1.483125
C5	H26	1.086132
C5	C6	1.507861
C6	H27	1.084918
C6	C10	1.480115
C7	H29	1.091578
C7	H28	1.091349
C7	H30	1.089194
C8	H33	1.091741
C8	H31	1.091808
C8	H32	1.086691
C9	C11	1.333776
C9	H34	1.086323
C11	C12	1.498834
C11	C13	1.498666
C12	H37	1.092703
C12	H35	1.089131
C12	H36	1.092653
C13	H39	1.087983
C13	H40	1.092839
C13	H38	1.093088
C14	C15	1.487557
C14	H41	1.090998
C14	H42	1.089605
C15	C16	1.431711
C15	C17	1.354000
C16	H43	1.078572
C16	C18	1.353481
C17	H44	1.077298
C18	C19	1.486475
C19	H46	1.094124
C19	C20	1.509829
C19	H45	1.091707
C20	C22	1.388954
C20	C21	1.391082
C21	C23	1.385520
C21	H47	1.083788
C22	C24	1.387563
C22	H48	1.083257
C23	H49	1.082182
C23	C25	1.387947
C24	H50	1.082134
C24	C25	1.385946
C25	H51	1.082023

Total SCF energy

	Value	Units
Total Energy	-1079.73246663	Eh
Nuclear Repulsion	2026.47721784	Eh
Electronic Energy	-3106.20968447	Eh
One Electron Energy	-5491.43896456	Eh
Two Electron Energy	2385.22928009	Eh
Potential Energy	-2154.64669350	Eh
Kinetic Energy	1074.91422686	Eh
Virial Ratio	2.00448244
Dispersion correction	-0.022001974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.02622	-28.83992	0.18630
y	10.47704	-10.70426	-0.22722
z	-12.47712	11.89071	-0.58641
μ [Debye]			1.66718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73246663	Eh
Final Single Point Energy	-1079.75446861
Nuclear Repulsion	2026.47721784	Eh
Dispersion correction	-0.022001974	Eh

Report data

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