Resmethrin_RS_CONF104_gas

Title:	Resmethrin_RS_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415872
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_RS_CONF104_gas
O	2.421648	1.720101	0.104665
O	1.886638	1.748413	-2.063585
O	-1.660781	2.019410	1.486111
C	3.655946	-0.990807	-0.168562
C	2.235502	-1.372964	-0.476125
C	2.895405	-0.198966	-1.202160
C	4.020126	-0.455645	1.195637
C	4.730707	-1.890098	-0.738923
C	1.125678	-1.173381	0.478345
C	2.353841	1.177995	-1.112901
C	0.286125	-2.114613	0.918105
C	-0.811548	-1.771013	1.879799
C	0.342923	-3.561272	0.532572
C	1.689800	2.929581	0.337865
C	0.243671	2.634336	0.525819
C	-0.752064	2.450803	-0.484501
C	-0.378232	2.361619	1.698104
C	-1.882620	2.070575	0.154127
C	-3.213375	1.640769	-0.343810
C	-3.361549	0.136308	-0.419769
C	-2.470153	-0.620708	-1.174463
C	-4.401534	-0.511999	0.234015
C	-2.629079	-1.991602	-1.288619
C	-4.559634	-1.887328	0.128222
C	-3.676637	-2.630888	-0.638750
H	2.130037	-2.245090	-1.112704
H	3.153784	-0.419249	-2.231850
H	4.841861	0.258771	1.130473
H	3.196517	0.025304	1.712423
H	4.353101	-1.286184	1.820920
H	4.459472	-2.281712	-1.720485
H	5.674043	-1.351576	-0.848147
H	4.907861	-2.742390	-0.080507
H	0.973392	-0.170270	0.857729
H	-0.828791	-0.709322	2.120424
H	-0.704695	-2.330412	2.813308
H	-1.789178	-2.028460	1.465541
H	-0.614172	-3.884264	0.115214
H	0.520545	-4.183154	1.413726
H	1.121486	-3.795692	-0.190270
H	1.851917	3.640672	-0.472718
H	2.123548	3.344340	1.247024
H	-0.623000	2.571740	-1.547116
H	-0.041750	2.372443	2.722746
H	-3.351239	2.067930	-1.339986
H	-4.005280	2.059709	0.281817
H	-1.635883	-0.137493	-1.668730
H	-5.098941	0.062718	0.831953
H	-1.928037	-2.562967	-1.883020
H	-5.375588	-2.375943	0.644617
H	-3.801242	-3.702182	-0.728325

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	1.432769
O1	C10	1.334520
O2	C10	1.203102
O3	C18	1.351300
O3	C17	1.344240
C4	C6	1.507899
C4	C7	1.509988
C4	C5	1.502764
C4	C8	1.512993
C5	H26	1.084878
C5	C9	1.477348
C5	C6	1.529990
C6	H27	1.084226
C6	C10	1.482323
C7	H29	1.084763
C7	H28	1.090818
C7	H30	1.091625
C8	H33	1.091465
C8	H31	1.091052
C8	H32	1.091704
C9	C11	1.335723
C9	H34	1.083215
C11	C13	1.498227
C11	C12	1.499267
C12	H35	1.088754
C12	H36	1.093519
C12	H37	1.092542
C13	H39	1.093032
C13	H40	1.087940
C13	H38	1.092951
C14	C15	1.487879
C14	H42	1.089372
C14	H41	1.090402
C15	C17	1.354766
C15	C16	1.430356
C16	C18	1.352988
C16	H43	1.077234
C17	H44	1.078531
C18	C19	1.484447
C19	H45	1.092630
C19	C20	1.513647
C19	H46	1.092718
C20	C22	1.388994
C20	C21	1.391842
C21	C23	1.384789
C21	H47	1.083422
C22	H48	1.083608
C22	C24	1.388423
C23	C25	1.388666
C23	H49	1.082234
C24	H50	1.082215
C24	C25	1.385933
C25	H51	1.082230

Total SCF energy

	Value	Units
Total Energy	-1079.72554892	Eh
Nuclear Repulsion	2269.63666861	Eh
Electronic Energy	-3349.36221754	Eh
One Electron Energy	-5977.60121548	Eh
Two Electron Energy	2628.23899794	Eh
Potential Energy	-2154.63773782	Eh
Kinetic Energy	1074.91218890	Eh
Virial Ratio	2.00447791
Dispersion correction	-0.030385752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.16224	-9.18049	-0.01824
y	-18.39224	18.01160	-0.38064
z	5.14306	-4.52183	0.62123
μ [Debye]			1.85245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72554892	Eh
Final Single Point Energy	-1079.75593468
Nuclear Repulsion	2269.63666861	Eh
Dispersion correction	-0.030385752	Eh

Report data

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