Resmethrin_RS_CONF112_gas

Title:	Resmethrin_RS_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409053
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_CONF112_gas
O	2.046167	2.217014	-0.117209
O	1.552653	0.604391	1.353624
O	-2.026605	3.678010	-0.927091
C	3.690673	-1.051907	-0.204541
C	2.384842	-1.350025	-0.870894
C	2.795734	0.094443	-0.634224
C	3.878506	-1.387158	1.253289
C	4.947140	-1.226122	-1.025159
C	1.244909	-1.991622	-0.163974
C	2.070669	0.954789	0.324662
C	1.170241	-3.299973	0.084080
C	-0.017258	-3.895149	0.778264
C	2.240759	-4.278199	-0.293411
C	1.251583	3.160716	0.608552
C	-0.159837	3.133264	0.141289
C	-1.140742	2.114689	0.366844
C	-0.763539	4.049022	-0.651273
C	-2.248230	2.495835	-0.310738
C	-3.592455	1.878169	-0.483188
C	-3.582382	0.410852	-0.145670
C	-2.828769	-0.477347	-0.909627
C	-4.313004	-0.084938	0.925441
C	-2.811869	-1.829042	-0.611168
C	-4.300999	-1.440644	1.227528
C	-3.550722	-2.315571	0.459860
H	2.463613	-1.626107	-1.920227
H	3.125305	0.627562	-1.518175
H	2.966135	-1.296366	1.833662
H	4.231762	-2.416196	1.345749
H	4.633593	-0.738806	1.701670
H	5.306516	-2.255597	-0.963277
H	4.784135	-0.996549	-2.079060
H	5.745694	-0.575756	-0.663746
H	0.417590	-1.362825	0.143826
H	-0.745054	-3.137132	1.063055
H	0.286180	-4.426876	1.683598
H	-0.520781	-4.628633	0.142497
H	3.092612	-3.810836	-0.783863
H	1.846618	-5.044284	-0.966550
H	2.611416	-4.805531	0.589183
H	1.702363	4.131181	0.403621
H	1.319353	2.973637	1.680691
H	-1.024231	1.217955	0.952000
H	-0.424258	4.976796	-1.083916
H	-3.922609	2.019214	-1.517158
H	-4.328810	2.396558	0.139087
H	-2.242593	-0.103603	-1.740566
H	-4.898226	0.594417	1.533601
H	-2.214979	-2.503962	-1.210702
H	-4.876941	-1.809691	2.065955
H	-3.537292	-3.372154	0.693740

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	C10	1.337558
O1	C14	1.431316
O2	C10	1.204111
O3	C17	1.345013
O3	C18	1.351498
C4	C8	1.510786
C4	C6	1.516464
C4	C5	1.496026
C4	C7	1.507628
C5	C9	1.486886
C5	H26	1.087900
C5	C6	1.520307
C6	C10	1.478302
C6	H27	1.083606
C7	H28	1.085125
C7	H29	1.091906
C7	H30	1.091587
C8	H33	1.091459
C8	H32	1.090863
C8	H31	1.092153
C9	H34	1.083782
C9	C11	1.333750
C11	C13	1.498477
C11	C12	1.498759
C12	H35	1.088753
C12	H36	1.092903
C12	H37	1.093496
C13	H39	1.093320
C13	H38	1.088405
C13	H40	1.092903
C14	H42	1.090446
C14	H41	1.089496
C14	C15	1.487009
C15	C16	1.431972
C15	C17	1.353227
C16	H43	1.077086
C16	C18	1.353115
C17	H44	1.078451
C18	C19	1.489359
C19	C20	1.505669
C19	H45	1.094527
C19	H46	1.094610
C20	C22	1.388126
C20	C21	1.393004
C21	H47	1.083396
C21	C23	1.384356
C22	H48	1.083451
C22	C24	1.389007
C23	C25	1.389142
C23	H49	1.082236
C24	H50	1.082065
C24	C25	1.384820
C25	H51	1.082242

Total SCF energy

	Value	Units
Total Energy	-1079.72852999	Eh
Nuclear Repulsion	2190.88398978	Eh
Electronic Energy	-3270.61251977	Eh
One Electron Energy	-5820.29992389	Eh
Two Electron Energy	2549.68740412	Eh
Potential Energy	-2154.63997479	Eh
Kinetic Energy	1074.91144480	Eh
Virial Ratio	2.00448138
Dispersion correction	-0.026794105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.02999	-14.83442	0.19557
y	-24.39458	24.26490	-0.12968
z	1.08297	-1.47370	-0.39073
μ [Debye]			1.15850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72852999	Eh
Final Single Point Energy	-1079.7553241
Nuclear Repulsion	2190.88398978	Eh
Dispersion correction	-0.026794105	Eh

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