Resmethrin_RS_CONF45_gas

Title:	Resmethrin_RS_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415850
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_CONF45_gas
O	1.629859	1.067208	-1.451701
O	2.740819	1.527926	0.431050
O	-1.332407	1.262176	1.781521
C	4.784124	-0.613192	-0.385422
C	3.627466	-1.431373	0.081353
C	3.413172	-0.316385	-0.946879
C	5.485622	0.341904	0.549555
C	5.735117	-1.271762	-1.359647
C	3.068555	-1.330127	1.452456
C	2.599981	0.853565	-0.555063
C	1.800173	-1.588644	1.772832
C	1.311345	-1.473690	3.183978
C	0.759628	-1.980800	0.769701
C	0.697190	2.108289	-1.149017
C	-0.317014	1.681542	-0.145041
C	-1.582741	1.066012	-0.406246
C	-0.227122	1.767912	1.203535
C	-2.156763	0.836777	0.798056
C	-3.456019	0.237348	1.210574
C	-4.317391	-0.077474	0.018193
C	-4.377009	-1.364756	-0.501103
C	-5.047911	0.929576	-0.604781
C	-5.154386	-1.644679	-1.616169
C	-5.824923	0.655047	-1.718956
C	-5.879868	-0.634667	-2.228470
H	3.556887	-2.421957	-0.361198
H	3.232255	-0.652566	-1.961584
H	4.830986	0.790109	1.289149
H	6.284873	-0.186698	1.073160
H	5.945512	1.154821	-0.014580
H	6.249878	-0.525949	-1.967676
H	6.493318	-1.847568	-0.825919
H	5.220705	-1.954158	-2.037577
H	3.750744	-1.033490	2.242323
H	0.898994	-2.421655	3.539102
H	0.506903	-0.737112	3.253916
H	2.103301	-1.173784	3.869113
H	1.149381	-2.063911	-0.242539
H	-0.049168	-1.246182	0.747171
H	0.306137	-2.939215	1.036390
H	0.215122	2.332024	-2.099937
H	1.222745	3.005256	-0.818707
H	-2.009027	0.832291	-1.368550
H	0.544305	2.136768	1.858317
H	-3.982101	0.925654	1.879731
H	-3.279918	-0.671639	1.794493
H	-3.809151	-2.157613	-0.028989
H	-5.004645	1.939047	-0.213292
H	-5.193112	-2.653409	-2.005857
H	-6.390880	1.448516	-2.189205
H	-6.488507	-0.851129	-3.096441

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	1.430153
O1	C10	1.338185
O2	C10	1.202920
O3	C17	1.345917
O3	C18	1.351936
C4	C7	1.509467
C4	C6	1.510906
C4	C5	1.491696
C4	C8	1.512355
C5	H26	1.087239
C5	C9	1.484101
C5	C6	1.531790
C6	H27	1.084147
C6	C10	1.477695
C7	H30	1.091138
C7	H29	1.091964
C7	H28	1.084636
C8	H33	1.090813
C8	H32	1.091461
C8	H31	1.091291
C9	H34	1.085019
C9	C11	1.333516
C11	C13	1.497595
C11	C12	1.497832
C12	H35	1.093062
C12	H37	1.089288
C12	H36	1.092962
C13	H38	1.087862
C13	H39	1.092850
C13	H40	1.093314
C14	H42	1.090808
C14	C15	1.489527
C14	H41	1.089356
C15	C17	1.354326
C15	C16	1.431492
C16	H43	1.078135
C16	C18	1.353659
C17	H44	1.076984
C18	C19	1.489145
C19	C20	1.504276
C19	H46	1.094637
C19	H45	1.094668
C20	C21	1.389359
C20	C22	1.391368
C21	C23	1.387820
C21	H47	1.083502
C22	C24	1.385821
C22	H48	1.083590
C23	H49	1.082078
C23	C25	1.386132
C24	H50	1.082143
C24	C25	1.387799
C25	H51	1.081975

Total SCF energy

	Value	Units
Total Energy	-1079.72936093	Eh
Nuclear Repulsion	2172.29752624	Eh
Electronic Energy	-3252.02688717	Eh
One Electron Energy	-5783.08347257	Eh
Two Electron Energy	2531.05658540	Eh
Potential Energy	-2154.64297024	Eh
Kinetic Energy	1074.91360931	Eh
Virial Ratio	2.00448013
Dispersion correction	-0.026703949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03306	-15.46735	-0.43429
y	-11.07716	10.70026	-0.37689
z	2.53210	-3.04866	-0.51655
μ [Debye]			1.96473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72936093	Eh
Final Single Point Energy	-1079.75606488
Nuclear Repulsion	2172.29752624	Eh
Dispersion correction	-0.026703949	Eh

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