Resmethrin_RR_CONF797_gas

Title:	Resmethrin_RR_CONF797_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462850
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF797_gas
O	1.803102	-1.946518	0.094957
O	2.043615	-0.106965	1.347678
O	-2.622530	-1.797265	-0.268032
C	4.711142	0.179568	-0.282128
C	3.658714	1.087531	-0.840852
C	3.349035	-0.384697	-0.636843
C	5.858617	-0.263505	-1.159489
C	5.117828	0.361986	1.160118
C	3.702224	1.639422	-2.206539
C	2.347878	-0.763268	0.383879
C	3.356281	2.872182	-2.585322
C	3.426113	3.278404	-4.027487
C	2.868733	3.948929	-1.663671
C	0.765314	-2.431510	0.953654
C	-0.569420	-1.899026	0.570979
C	-1.095213	-0.582824	0.776820
C	-1.549697	-2.579789	-0.068175
C	-2.339340	-0.580071	0.244701
C	-3.387288	0.467377	0.144302
C	-4.643867	0.128945	0.910282
C	-4.606738	0.001253	2.295590
C	-5.852530	-0.057828	0.253893
C	-5.755253	-0.298964	3.008600
C	-7.006083	-0.360583	0.964581
C	-6.960686	-0.480726	2.343865
H	3.194578	1.721119	-0.093509
H	3.327100	-1.000652	-1.529020
H	6.630940	0.506685	-1.195716
H	5.558252	-0.475677	-2.184535
H	6.312576	-1.171593	-0.759260
H	5.478000	-0.577177	1.584514
H	4.307380	0.722808	1.787655
H	5.934422	1.083644	1.219547
H	4.034754	0.958369	-2.984156
H	3.804775	2.479130	-4.662820
H	2.439887	3.563845	-4.402204
H	4.072646	4.149026	-4.161338
H	2.836602	3.652592	-0.618133
H	3.508007	4.831882	-1.735302
H	1.863734	4.271319	-1.946908
H	0.996463	-2.200199	1.994457
H	0.786732	-3.514710	0.835570
H	-0.598504	0.245216	1.254395
H	-1.615251	-3.595556	-0.424507
H	-3.635757	0.650121	-0.905291
H	-2.958790	1.398310	0.522666
H	-3.666405	0.132501	2.818344
H	-5.894932	0.032744	-0.824967
H	-5.710671	-0.391923	4.085864
H	-7.940246	-0.504033	0.437398
H	-7.858785	-0.715055	2.900000

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	1.431636
O1	C10	1.334293
O2	C10	1.205080
O3	C18	1.350797
O3	C17	1.342854
C4	C8	1.509551
C4	C7	1.510885
C4	C6	1.516428
C4	C5	1.498057
C5	H26	1.084148
C5	C9	1.473627
C5	C6	1.518215
C6	H27	1.084371
C6	C10	1.479022
C7	H28	1.091324
C7	H30	1.091277
C7	H29	1.089016
C8	H32	1.086656
C8	H31	1.091725
C8	H33	1.091397
C9	H34	1.085863
C9	C11	1.335234
C11	C12	1.499911
C11	C13	1.498842
C12	H36	1.092946
C12	H37	1.092659
C12	H35	1.088977
C13	H40	1.092786
C13	H39	1.092432
C13	H38	1.087197
C14	C15	1.487109
C14	H41	1.090965
C14	H42	1.089828
C15	C16	1.432207
C15	C17	1.353846
C16	C18	1.353148
C16	H43	1.077241
C17	H44	1.078449
C18	C19	1.485066
C19	H45	1.093973
C19	H46	1.092431
C19	C20	1.510050
C20	C22	1.388019
C20	C21	1.391676
C21	H47	1.083847
C21	C23	1.384774
C22	C24	1.388316
C22	H48	1.083485
C23	C25	1.388517
C23	H49	1.082186
C24	C25	1.385251
C24	H50	1.082202
C25	H51	1.082025

Total SCF energy

	Value	Units
Total Energy	-1079.73374614	Eh
Nuclear Repulsion	2044.15878847	Eh
Electronic Energy	-3123.89253460	Eh
One Electron Energy	-5526.66208047	Eh
Two Electron Energy	2402.76954587	Eh
Potential Energy	-2154.64574591	Eh
Kinetic Energy	1074.91199977	Eh
Virial Ratio	2.00448571
Dispersion correction	-0.021500940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.41136	-24.18821	0.22315
y	15.60945	-15.64550	-0.03606
z	-9.58600	9.15321	-0.43279
μ [Debye]			1.24107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73374614	Eh
Final Single Point Energy	-1079.75524707
Nuclear Repulsion	2044.15878847	Eh
Dispersion correction	-0.021500940	Eh

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