Resmethrin_RR_CONF1072_gas

Title:	Resmethrin_RR_CONF1072_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462709
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF1072_gas
O	1.040062	-1.043386	0.135638
O	2.915287	-0.783805	1.322491
O	-2.573672	-3.530402	0.103430
C	4.063730	0.011097	-1.490468
C	3.833912	1.237432	-0.657970
C	2.713898	0.235097	-0.833503
C	4.097594	0.130975	-2.995620
C	5.011409	-1.041823	-0.968344
C	3.707192	2.584434	-1.245708
C	2.270866	-0.566477	0.328816
C	4.346560	3.690501	-0.858253
C	4.114689	4.996801	-1.557816
C	5.332876	3.755554	0.267966
C	0.496936	-1.862267	1.174930
C	-0.866540	-2.276829	0.763575
C	-2.040024	-1.461596	0.681986
C	-1.260839	-3.517517	0.398232
C	-3.042770	-2.274992	0.277396
C	-4.487118	-2.043932	-0.002635
C	-4.927628	-0.686064	0.471716
C	-5.076150	0.370275	-0.417847
C	-5.163909	-0.459567	1.824492
C	-5.455980	1.627763	0.030904
C	-5.542565	0.793681	2.276967
C	-5.690034	1.842611	1.379689
H	4.297105	1.191680	0.321475
H	1.916282	0.513637	-1.513657
H	3.360672	0.831336	-3.385831
H	3.903525	-0.838237	-3.458037
H	5.080420	0.468988	-3.328799
H	6.021566	-0.830950	-1.324877
H	4.734994	-2.032552	-1.335666
H	5.043593	-1.084270	0.117325
H	3.019060	2.675366	-2.081228
H	3.733824	5.751677	-0.865025
H	5.046094	5.394647	-1.968940
H	3.401100	4.904468	-2.375768
H	5.019474	4.491149	1.012926
H	5.475931	2.807578	0.781008
H	6.310280	4.081305	-0.096917
H	0.469953	-1.301108	2.112399
H	1.134865	-2.734194	1.340244
H	-2.120566	-0.409073	0.899705
H	-0.733552	-4.454088	0.311624
H	-5.081326	-2.822623	0.485428
H	-4.680854	-2.146352	-1.075121
H	-4.891605	0.209526	-1.473300
H	-5.043991	-1.273306	2.529977
H	-5.568715	2.439369	-0.675860
H	-5.723946	0.952762	3.331858
H	-5.987828	2.821471	1.731574

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	1.430273
O1	C10	1.334031
O2	C10	1.204118
O3	C17	1.345587
O3	C18	1.351433
C4	C7	1.510298
C4	C8	1.509751
C4	C6	1.517836
C4	C5	1.499922
C5	H26	1.084414
C5	C9	1.475096
C5	C6	1.513248
C6	H27	1.084613
C6	C10	1.479792
C7	H30	1.091425
C7	H28	1.088956
C7	H29	1.091267
C8	H31	1.091788
C8	H33	1.086975
C8	H32	1.092188
C9	C11	1.335027
C9	H34	1.086226
C11	C13	1.498473
C11	C12	1.499857
C12	H35	1.093094
C12	H36	1.093078
C12	H37	1.089394
C13	H40	1.092965
C13	H39	1.087352
C13	H38	1.092834
C14	H41	1.092921
C14	H42	1.092950
C14	C15	1.483287
C15	C16	1.431198
C15	C17	1.352129
C16	C18	1.353073
C16	H43	1.077819
C17	H44	1.078285
C18	C19	1.489277
C19	H45	1.094371
C19	H46	1.094646
C19	C20	1.504282
C20	C21	1.388968
C20	C22	1.391809
C21	C23	1.388137
C21	H47	1.083457
C22	H48	1.083633
C22	C24	1.385188
C23	H49	1.082095
C23	C25	1.385699
C24	C25	1.388204
C24	H50	1.082128
C25	H51	1.081976

Total SCF energy

	Value	Units
Total Energy	-1079.73379774	Eh
Nuclear Repulsion	2016.67519126	Eh
Electronic Energy	-3096.40898900	Eh
One Electron Energy	-5471.50184143	Eh
Two Electron Energy	2375.09285243	Eh
Potential Energy	-2154.63948225	Eh
Kinetic Energy	1074.90568451	Eh
Virial Ratio	2.00449166
Dispersion correction	-0.021043014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.86416	-26.23097	-0.36682
y	18.66859	-18.35748	0.31111
z	-9.42183	8.95179	-0.47004
μ [Debye]			1.70942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73379774	Eh
Final Single Point Energy	-1079.75484076
Nuclear Repulsion	2016.67519126	Eh
Dispersion correction	-0.021043014	Eh

Report data

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