Resmethrin_RR_CONF41_gas

Title:	Resmethrin_RR_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409565
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_CONF41_gas
O	1.883697	-2.290565	0.352428
O	1.462448	-1.626144	-1.743000
O	-2.405110	-2.561972	-0.324113
C	1.330257	1.102346	-0.134453
C	2.486116	1.082312	-1.096766
C	2.306849	-0.063364	-0.141181
C	1.391996	2.017477	1.063644
C	-0.069846	0.933998	-0.674053
C	3.649580	1.985277	-0.947298
C	1.852537	-1.382090	-0.632235
C	3.970811	2.990112	-1.764437
C	5.191809	3.825781	-1.522518
C	3.169253	3.376578	-2.969982
C	1.105375	-3.473022	0.147591
C	-0.338609	-3.130413	0.242004
C	-1.030582	-2.660613	1.403589
C	-1.229242	-3.037481	-0.771272
C	-2.276426	-2.323975	0.998850
C	-3.418385	-1.666051	1.687923
C	-3.416966	-0.175076	1.441128
C	-2.804814	0.687930	2.343191
C	-3.975876	0.354956	0.283402
C	-2.752000	2.051591	2.097422
C	-3.924537	1.718148	0.034020
C	-3.312169	2.571127	0.940374
H	2.206530	0.842969	-2.117789
H	2.970062	-0.105805	0.716946
H	0.711977	1.668378	1.842726
H	1.087199	3.027793	0.784570
H	2.390345	2.085365	1.494577
H	-0.492729	1.913162	-0.907914
H	-0.725974	0.470023	0.066121
H	-0.106305	0.333046	-1.579990
H	4.297053	1.802274	-0.094146
H	4.932190	4.882142	-1.413438
H	5.728179	3.518632	-0.625372
H	5.885623	3.761858	-2.364990
H	2.837155	4.414433	-2.891184
H	3.773589	3.312970	-3.877785
H	2.284306	2.761298	-3.112588
H	1.410429	-4.149588	0.945391
H	1.342655	-3.943812	-0.807789
H	-0.635491	-2.565066	2.402295
H	-1.154750	-3.248559	-1.825173
H	-3.339486	-1.867224	2.757449
H	-4.363175	-2.104557	1.356748
H	-2.361831	0.289158	3.248328
H	-4.452067	-0.303883	-0.432520
H	-2.274571	2.709210	2.812047
H	-4.364839	2.115094	-0.871344
H	-3.273754	3.634936	0.746948

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	1.430366
O1	C10	1.340097
O2	C10	1.202302
O3	C17	1.344889
O3	C18	1.350346
C4	C5	1.504147
C4	C6	1.520742
C4	C7	1.508878
C4	C8	1.509900
C5	C9	1.480316
C5	H26	1.085330
C5	C6	1.502615
C6	C10	1.478706
C6	H27	1.085373
C7	H28	1.091451
C7	H30	1.089501
C7	H29	1.091569
C8	H31	1.091917
C8	H33	1.087747
C8	H32	1.092536
C9	C11	1.334391
C9	H34	1.086545
C11	C12	1.499234
C11	C13	1.498396
C12	H35	1.093252
C12	H36	1.089451
C12	H37	1.093263
C13	H39	1.092417
C13	H38	1.092539
C13	H40	1.087215
C14	H41	1.089626
C14	H42	1.091190
C14	C15	1.487072
C15	C17	1.352254
C15	C16	1.431369
C16	H43	1.078258
C16	C18	1.352504
C17	H44	1.077409
C18	C19	1.487197
C19	H46	1.092974
C19	H45	1.091138
C19	C20	1.511263
C20	C22	1.390555
C20	C21	1.390405
C21	H47	1.083756
C21	C23	1.386637
C22	C24	1.386766
C22	H48	1.083223
C23	H49	1.082169
C23	C25	1.386531
C24	H50	1.082181
C24	C25	1.387100
C25	H51	1.081933

Total SCF energy

	Value	Units
Total Energy	-1079.73026435	Eh
Nuclear Repulsion	2197.10216268	Eh
Electronic Energy	-3276.83242702	Eh
One Electron Energy	-5832.70963897	Eh
Two Electron Energy	2555.87721195	Eh
Potential Energy	-2154.64894368	Eh
Kinetic Energy	1074.91867933	Eh
Virial Ratio	2.00447623
Dispersion correction	-0.027353131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12941	-13.30911	-0.17969
y	23.35848	-22.99307	0.36541
z	-3.04755	3.71258	0.66503
μ [Debye]			1.98209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73026435	Eh
Final Single Point Energy	-1079.75761748
Nuclear Repulsion	2197.10216268	Eh
Dispersion correction	-0.027353131	Eh

Report data

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