Resmethrin_RS_CONF62_gas

Title:	Resmethrin_RS_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404883
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_CONF62_gas
O	2.205457	2.058921	-0.007240
O	1.581519	0.325892	1.259615
O	-1.785452	2.490587	-1.839519
C	4.318369	-0.935405	0.515484
C	3.432730	-1.276373	-0.633542
C	3.523613	0.170544	-0.146022
C	3.986898	-1.413589	1.907749
C	5.805601	-0.894395	0.247609
C	2.197254	-2.081394	-0.473027
C	2.341511	0.813159	0.465714
C	1.092501	-1.939842	-1.204350
C	-0.114182	-2.792312	-0.962055
C	0.935879	-0.906963	-2.277422
C	1.067881	2.806702	0.425292
C	-0.173769	2.446318	-0.314178
C	-1.135562	1.430035	-0.006089
C	-0.629329	3.046380	-1.438854
C	-2.092028	1.507521	-0.961619
C	-3.348279	0.751234	-1.223634
C	-3.745944	-0.117254	-0.061037
C	-3.710363	-1.502223	-0.156876
C	-4.160656	0.458449	1.137244
C	-4.074548	-2.299904	0.919705
C	-4.527419	-0.333078	2.212751
C	-4.483930	-1.717026	2.107768
H	3.945639	-1.423190	-1.581368
H	4.094051	0.837108	-0.782644
H	2.921122	-1.467942	2.105907
H	4.415557	-2.405733	2.064369
H	4.426413	-0.746889	2.651689
H	6.241351	-1.890341	0.347719
H	6.031115	-0.536503	-0.757974
H	6.312987	-0.236277	0.955212
H	2.210851	-2.845763	0.297212
H	-0.445543	-3.285581	-1.879573
H	-0.947921	-2.178826	-0.610648
H	0.069932	-3.561379	-0.213060
H	1.831796	-0.309241	-2.431649
H	0.120810	-0.222425	-2.028540
H	0.676768	-1.374584	-3.230735
H	1.333788	3.845084	0.228126
H	0.922706	2.695234	1.501013
H	-1.103768	0.739571	0.820016
H	-0.248544	3.860551	-2.035075
H	-3.232180	0.136017	-2.121942
H	-4.152871	1.458941	-1.449843
H	-3.394654	-1.966049	-1.084055
H	-4.191061	1.537774	1.228179
H	-4.038048	-3.377353	0.826441
H	-4.849212	0.130549	3.136222
H	-4.770716	-2.335397	2.948047

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	1.428405
O1	C10	1.339447
O2	C10	1.202205
O3	C18	1.353187
O3	C17	1.343897
C4	C8	1.511720
C4	C7	1.508952
C4	C5	1.490261
C4	C6	1.514051
C5	C9	1.483315
C5	H26	1.087660
C5	C6	1.529544
C6	H27	1.083972
C6	C10	1.478019
C7	H28	1.085403
C7	H29	1.092075
C7	H30	1.091379
C8	H32	1.090936
C8	H33	1.091449
C8	H31	1.091700
C9	H34	1.085225
C9	C11	1.332422
C11	C13	1.497616
C11	C12	1.497163
C12	H35	1.093139
C12	H37	1.089199
C12	H36	1.093148
C13	H39	1.093102
C13	H40	1.092984
C13	H38	1.087991
C14	H42	1.091181
C14	H41	1.089871
C14	C15	1.489425
C15	C16	1.432758
C15	C17	1.353701
C16	C18	1.354204
C16	H43	1.077126
C17	H44	1.078588
C18	C19	1.489560
C19	H46	1.095166
C19	H45	1.094956
C19	C20	1.504673
C20	C21	1.388737
C20	C22	1.392587
C21	H47	1.083729
C21	C23	1.388507
C22	H48	1.083576
C22	C24	1.384827
C23	C25	1.385220
C23	H49	1.082094
C24	H50	1.082266
C24	C25	1.388605
C25	H51	1.081988

Total SCF energy

	Value	Units
Total Energy	-1079.72851273	Eh
Nuclear Repulsion	2209.19754329	Eh
Electronic Energy	-3288.92605603	Eh
One Electron Energy	-5857.05674626	Eh
Two Electron Energy	2568.13069024	Eh
Potential Energy	-2154.64007612	Eh
Kinetic Energy	1074.91156339	Eh
Virial Ratio	2.00448125
Dispersion correction	-0.027594683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01902	-12.93255	0.08647
y	-14.32898	14.49345	0.16447
z	-0.34963	0.08117	-0.26846
μ [Debye]			0.82988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72851273	Eh
Final Single Point Energy	-1079.75610742
Nuclear Repulsion	2209.19754329	Eh
Dispersion correction	-0.027594683	Eh

Report data

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