Resmethrin_RR_CONF194_gas

Title:	Resmethrin_RR_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405484
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_CONF194_gas
O	1.560878	-1.581293	0.707018
O	1.565375	-1.198984	-1.495981
O	-2.613377	-2.104121	-0.603514
C	2.210427	1.726082	-0.571533
C	3.452682	1.046472	-1.063718
C	2.595091	0.368135	-0.013430
C	2.321594	2.888867	0.385462
C	1.048610	1.868821	-1.524864
C	4.810113	1.509623	-0.723559
C	1.859046	-0.861964	-0.377273
C	5.853772	1.605847	-1.551144
C	7.181096	2.102834	-1.059719
C	5.831650	1.248822	-3.006686
C	0.811227	-2.782247	0.497454
C	-0.642964	-2.516222	0.324966
C	-1.633020	-2.403013	1.352306
C	-1.307051	-2.318263	-0.838283
C	-2.809520	-2.154909	0.731729
C	-4.190046	-1.919839	1.233431
C	-4.592156	-0.463203	1.222226
C	-4.672354	0.254723	2.409313
C	-4.882198	0.188575	0.027156
C	-5.037670	1.593147	2.408726
C	-5.245008	1.526074	0.022544
C	-5.325368	2.233336	1.213833
H	3.341742	0.603821	-2.047076
H	2.969516	0.381697	1.004297
H	1.385930	3.017064	0.932286
H	2.518697	3.814022	-0.159043
H	3.114452	2.766056	1.122184
H	0.101455	1.907192	-0.983428
H	0.989081	1.057071	-2.244762
H	1.149457	2.802742	-2.080933
H	4.970382	1.799262	0.310891
H	7.490651	2.998576	-1.604566
H	7.163175	2.347379	0.001833
H	7.964295	1.356948	-1.218655
H	4.866282	0.894056	-3.358867
H	6.106947	2.112659	-3.616857
H	6.568336	0.470869	-3.222203
H	0.984636	-3.375497	1.394505
H	1.211326	-3.334114	-0.354070
H	-1.480300	-2.496325	2.415784
H	-0.982410	-2.298272	-1.865147
H	-4.247066	-2.306592	2.252069
H	-4.901002	-2.505405	0.643064
H	-4.449249	-0.238085	3.348360
H	-4.824080	-0.353343	-0.908664
H	-5.099052	2.134149	3.344009
H	-5.468932	2.017856	-0.915138
H	-5.612081	3.276648	1.210049

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	1.334925
O1	C14	1.431148
O2	C10	1.204713
O3	C18	1.350528
O3	C17	1.344418
C4	C8	1.509647
C4	C7	1.510055
C4	C5	1.499104
C4	C6	1.517717
C5	C9	1.474054
C5	C6	1.516149
C5	H26	1.084085
C6	C10	1.478948
C6	H27	1.084503
C7	H29	1.091443
C7	H30	1.089250
C7	H28	1.091292
C8	H33	1.091600
C8	H31	1.091663
C8	H32	1.086616
C9	C11	1.335433
C9	H34	1.086123
C11	C12	1.500095
C11	C13	1.498852
C12	H35	1.093177
C12	H36	1.089503
C12	H37	1.093164
C13	H40	1.092870
C13	H38	1.087118
C13	H39	1.092846
C14	C15	1.488352
C14	H41	1.089365
C14	H42	1.090747
C15	C17	1.354012
C15	C16	1.431242
C16	C18	1.353079
C16	H43	1.078432
C17	H44	1.077145
C18	C19	1.487553
C19	C20	1.511161
C19	H45	1.091079
C19	H46	1.094020
C20	C21	1.389613
C20	C22	1.391809
C21	C23	1.387384
C21	H47	1.083718
C22	H48	1.082964
C22	C24	1.385841
C23	C25	1.385778
C23	H49	1.082222
C24	H50	1.082238
C24	C25	1.387749
C25	H51	1.081998

Total SCF energy

	Value	Units
Total Energy	-1079.73321078	Eh
Nuclear Repulsion	2068.98758526	Eh
Electronic Energy	-3148.72079603	Eh
One Electron Energy	-5576.42227751	Eh
Two Electron Energy	2427.70148148	Eh
Potential Energy	-2154.63868748	Eh
Kinetic Energy	1074.90547670	Eh
Virial Ratio	2.00449131
Dispersion correction	-0.021851892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.81863	-23.71282	0.10581
y	17.77104	-17.56273	0.20831
z	-5.07675	5.63181	0.55506
μ [Debye]			1.53076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73321078	Eh
Final Single Point Energy	-1079.75506267
Nuclear Repulsion	2068.98758526	Eh
Dispersion correction	-0.021851892	Eh

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