Resmethrin_RS_CONF6_gas

Title:	Resmethrin_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404884
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_CONF6_gas
O	2.312897	1.329708	0.212635
O	1.866516	1.404606	-1.972402
O	-1.876442	1.998039	1.444951
C	4.122608	-1.040751	-0.258141
C	2.756171	-1.637418	-0.216934
C	3.046250	-0.459664	-1.150220
C	4.682023	-0.299848	0.932036
C	5.188619	-1.820912	-0.996096
C	1.862026	-1.523209	0.962540
C	2.355667	0.842807	-1.025273
C	0.530734	-1.578192	0.912983
C	-0.300125	-1.508461	2.157209
C	-0.244038	-1.686821	-0.362133
C	1.593110	2.545645	0.428256
C	0.126472	2.323492	0.544722
C	-0.838137	2.172193	-0.502360
C	-0.572332	2.208777	1.698187
C	-2.032416	1.973966	0.101618
C	-3.390242	1.665626	-0.423906
C	-3.645906	0.177356	-0.488551
C	-3.912737	-0.549856	0.667558
C	-3.574066	-0.498682	-1.700689
C	-4.102779	-1.921750	0.611251
C	-3.765730	-1.871229	-1.761113
C	-4.030385	-2.587482	-0.604320
H	2.648767	-2.572203	-0.762141
H	3.131897	-0.726469	-2.197351
H	5.397190	0.458730	0.609423
H	3.929143	0.192684	1.538020
H	5.218804	-1.002199	1.573074
H	5.654946	-2.553959	-0.335162
H	4.782000	-2.361508	-1.851691
H	5.973439	-1.158768	-1.366383
H	2.339030	-1.421202	1.932216
H	-0.894379	-2.417560	2.280794
H	-1.011220	-0.681343	2.103066
H	0.308275	-1.378632	3.051787
H	-0.956758	-2.513673	-0.322285
H	0.387390	-1.822125	-1.238203
H	-0.838440	-0.783377	-0.519681
H	1.818505	3.265970	-0.359462
H	1.989224	2.936156	1.365360
H	-0.646989	2.193733	-1.562126
H	-0.280555	2.261377	2.734924
H	-3.478556	2.097960	-1.421737
H	-4.148605	2.153442	0.194228
H	-3.970408	-0.039407	1.621389
H	-3.362126	0.052665	-2.609105
H	-4.311131	-2.472497	1.519313
H	-3.707396	-2.380696	-2.714069
H	-4.181749	-3.657960	-0.649086

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	1.429366
O1	C10	1.330909
O2	C10	1.204965
O3	C18	1.352572
O3	C17	1.345081
C4	C5	1.491596
C4	C8	1.513145
C4	C6	1.513940
C4	C7	1.509438
C5	C9	1.484486
C5	H26	1.087478
C5	C6	1.530449
C6	C10	1.479509
C6	H27	1.083976
C7	H30	1.091953
C7	H29	1.084727
C7	H28	1.091322
C8	H33	1.091554
C8	H31	1.091628
C8	H32	1.090700
C9	H34	1.085454
C9	C11	1.333348
C11	C13	1.495992
C11	C12	1.497761
C12	H36	1.092113
C12	H35	1.093102
C12	H37	1.089622
C13	H39	1.088351
C13	H40	1.092861
C13	H38	1.092356
C14	H42	1.089756
C14	C15	1.487933
C14	H41	1.090949
C15	C17	1.353502
C15	C16	1.431692
C16	C18	1.352917
C16	H43	1.077082
C17	H44	1.078297
C18	C19	1.488268
C19	H45	1.091045
C19	C20	1.511453
C19	H46	1.093238
C20	C22	1.389772
C20	C21	1.391626
C21	C23	1.386138
C21	H47	1.083364
C22	H48	1.083569
C22	C24	1.387181
C23	H49	1.082270
C23	C25	1.387823
C24	H50	1.082167
C24	C25	1.386085
C25	H51	1.082053

Total SCF energy

	Value	Units
Total Energy	-1079.72578559	Eh
Nuclear Repulsion	2265.06920128	Eh
Electronic Energy	-3344.79498687	Eh
One Electron Energy	-5968.67835350	Eh
Two Electron Energy	2623.88336663	Eh
Potential Energy	-2154.64506138	Eh
Kinetic Energy	1074.91927579	Eh
Virial Ratio	2.00447151
Dispersion correction	-0.030921628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17185	-11.21614	-0.04429
y	-13.39789	13.13225	-0.26565
z	3.03265	-2.48314	0.54950
μ [Debye]			1.55545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72578559	Eh
Final Single Point Energy	-1079.75670722
Nuclear Repulsion	2265.06920128	Eh
Dispersion correction	-0.030921628	Eh

Report data

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