Resmethrin_RR_CONF322_gas

Title:	Resmethrin_RR_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445551
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_CONF322_gas
O	1.049269	-0.687296	-1.507967
O	1.300961	1.511835	-1.181679
O	-2.332082	0.551745	1.046239
C	3.829308	0.535326	0.418906
C	4.225159	1.099336	-0.903981
C	3.151621	0.035210	-0.847186
C	4.751135	-0.458562	1.085778
C	3.083884	1.408800	1.397817
C	5.552222	0.813350	-1.507214
C	1.757287	0.396679	-1.179591
C	5.785240	0.512622	-2.785356
C	7.176257	0.260943	-3.284289
C	4.709891	0.406406	-3.822578
C	-0.329407	-0.485245	-1.836081
C	-1.185455	-0.341350	-0.628018
C	-1.782779	-1.387933	0.144581
C	-1.558292	0.810395	-0.020937
C	-2.467744	-0.786797	1.145484
C	-3.317905	-1.307065	2.247223
C	-4.755194	-0.855588	2.138706
C	-5.288787	0.048228	3.047353
C	-5.565971	-1.330281	1.112181
C	-6.607682	0.467578	2.940016
C	-6.883181	-0.916291	1.002418
C	-7.408792	-0.014183	1.917726
H	3.833595	2.095615	-1.097830
H	3.441100	-0.963048	-1.155394
H	5.506905	0.057095	1.682137
H	5.272519	-1.090915	0.367156
H	4.190647	-1.110080	1.757993
H	2.444253	0.809996	2.048975
H	2.460181	2.153021	0.909130
H	3.797546	1.937274	2.032797
H	6.404852	0.890600	-0.837675
H	7.917450	0.337135	-2.489763
H	7.259241	-0.734256	-3.728227
H	7.447696	0.973694	-4.066861
H	3.723543	0.659773	-3.442173
H	4.922265	1.073177	-4.661790
H	4.664982	-0.604713	-4.235455
H	-0.610646	-1.375721	-2.397351
H	-0.439065	0.376775	-2.495519
H	-1.709446	-2.449492	-0.031563
H	-1.340550	1.844424	-0.230277
H	-2.909943	-0.999920	3.214679
H	-3.262534	-2.397570	2.224337
H	-4.667405	0.431264	3.847849
H	-5.158357	-2.025886	0.387763
H	-7.007560	1.173174	3.656428
H	-7.501852	-1.296780	0.200066
H	-8.437296	0.310869	1.832266

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	1.431514
O1	C10	1.335710
O2	C10	1.204911
O3	C17	1.343323
O3	C18	1.349055
C4	C8	1.508934
C4	C5	1.491588
C4	C7	1.510727
C4	C6	1.520646
C5	H26	1.087875
C5	C9	1.485522
C5	C6	1.512638
C6	H27	1.084117
C6	C10	1.478283
C7	H28	1.092124
C7	H29	1.090013
C7	H30	1.091098
C8	H33	1.091695
C8	H32	1.087054
C8	H31	1.091650
C9	C11	1.333560
C9	H34	1.086843
C11	C12	1.499068
C11	C13	1.497827
C12	H35	1.089240
C12	H36	1.092881
C12	H37	1.092754
C13	H40	1.093090
C13	H39	1.092686
C13	H38	1.087099
C14	C15	1.487595
C14	H42	1.090854
C14	H41	1.089526
C15	C17	1.354279
C15	C16	1.431447
C16	H43	1.078569
C16	C18	1.353643
C17	H44	1.077242
C18	C19	1.485692
C19	H46	1.092150
C19	C20	1.510433
C19	H45	1.093957
C20	C22	1.391563
C20	C21	1.388252
C21	C23	1.388114
C21	H47	1.083340
C22	H48	1.083880
C22	C24	1.385091
C23	H49	1.082134
C23	C25	1.385261
C24	H50	1.082264
C24	C25	1.388472
C25	H51	1.082027

Total SCF energy

	Value	Units
Total Energy	-1079.73215912	Eh
Nuclear Repulsion	2047.32336333	Eh
Electronic Energy	-3127.05552245	Eh
One Electron Energy	-5533.08028465	Eh
Two Electron Energy	2406.02476220	Eh
Potential Energy	-2154.64508984	Eh
Kinetic Energy	1074.91293072	Eh
Virial Ratio	2.00448337
Dispersion correction	-0.022643864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.86444	-28.63020	0.23424
y	-0.56024	-0.16056	-0.72081
z	-5.47745	5.40969	-0.06776
μ [Debye]			1.93414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73215912	Eh
Final Single Point Energy	-1079.75480298
Nuclear Repulsion	2047.32336333	Eh
Dispersion correction	-0.022643864	Eh

Report data

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