Resmethrin_RR_CONF132_gas

Title:	Resmethrin_RR_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409635
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_CONF132_gas
O	1.708976	-1.954283	-0.482401
O	2.470483	-1.062643	1.423430
O	-1.823130	-0.261833	1.597393
C	4.869478	-0.124450	-0.368751
C	3.877126	0.981578	-0.247174
C	3.408273	-0.395254	-0.676673
C	5.788314	-0.141114	-1.567716
C	5.511052	-0.678621	0.879457
C	3.839401	2.118197	-1.202418
C	2.514003	-1.151499	0.223952
C	2.738681	2.657344	-1.728930
C	2.818096	3.817739	-2.674400
C	1.351414	2.173160	-1.434428
C	0.645229	-2.589654	0.228541
C	-0.449391	-1.626614	0.517988
C	-1.301849	-0.973432	-0.429105
C	-0.814981	-1.141769	1.726013
C	-2.113094	-0.157679	0.283372
C	-3.217676	0.759770	-0.101493
C	-4.561484	0.285778	0.396994
C	-5.049756	0.704021	1.628884
C	-5.317324	-0.606718	-0.354973
C	-6.270312	0.243040	2.099505
C	-6.538574	-1.068158	0.110656
C	-7.019278	-0.643137	1.340685
H	3.607191	1.227126	0.777578
H	3.175680	-0.508619	-1.729232
H	5.303518	0.232472	-2.469669
H	6.134078	-1.155661	-1.771910
H	6.670064	0.476846	-1.385560
H	4.863733	-0.616377	1.750000
H	6.424037	-0.122041	1.099656
H	5.789942	-1.725100	0.742844
H	4.799043	2.555323	-1.465530
H	2.291638	4.687447	-2.273683
H	3.846883	4.112723	-2.877389
H	2.341921	3.579010	-3.628796
H	0.874876	1.785712	-2.338842
H	1.315377	1.392829	-0.678399
H	0.725198	2.997947	-1.085903
H	1.009773	-3.053769	1.146571
H	0.303163	-3.381712	-0.437504
H	-1.302625	-1.100116	-1.499979
H	-0.438807	-1.316669	2.720558
H	-3.225369	0.834519	-1.190263
H	-3.015373	1.766616	0.275390
H	-4.469628	1.395877	2.227253
H	-4.944774	-0.946653	-1.314338
H	-6.637374	0.578303	3.060724
H	-7.116844	-1.759365	-0.488491
H	-7.973158	-1.000865	1.705105

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	1.338456
O1	C14	1.428528
O2	C10	1.203552
O3	C18	1.349659
O3	C17	1.344319
C4	C7	1.510647
C4	C6	1.517653
C4	C8	1.508889
C4	C5	1.490920
C5	C9	1.485199
C5	H26	1.087785
C5	C6	1.516562
C6	C10	1.477414
C6	H27	1.083896
C7	H28	1.090006
C7	H29	1.091125
C7	H30	1.092034
C8	H32	1.091701
C8	H33	1.091586
C8	H31	1.086619
C9	H34	1.086839
C9	C11	1.333971
C11	C13	1.498558
C11	C12	1.498912
C12	H36	1.089322
C12	H37	1.092980
C12	H35	1.092760
C13	H39	1.087104
C13	H40	1.092653
C13	H38	1.093238
C14	H41	1.091363
C14	C15	1.486411
C14	H42	1.089945
C15	C17	1.352056
C15	C16	1.431893
C16	H43	1.078342
C16	C18	1.353216
C17	H44	1.077598
C18	C19	1.486585
C19	C20	1.509628
C19	H45	1.091360
C19	H46	1.093941
C20	C22	1.390431
C20	C21	1.389565
C21	H47	1.083171
C21	C23	1.386991
C22	C24	1.386070
C22	H48	1.083850
C23	H49	1.082163
C23	C25	1.386387
C24	H50	1.082192
C24	C25	1.387332
C25	H51	1.081970

Total SCF energy

	Value	Units
Total Energy	-1079.73135342	Eh
Nuclear Repulsion	2097.44684763	Eh
Electronic Energy	-3177.17820104	Eh
One Electron Energy	-5633.28247753	Eh
Two Electron Energy	2456.10427649	Eh
Potential Energy	-2154.65444508	Eh
Kinetic Energy	1074.92309166	Eh
Virial Ratio	2.00447312
Dispersion correction	-0.023788923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51550	-19.69779	-0.18229
y	11.08462	-10.97787	0.10675
z	-11.35570	10.58952	-0.76618
μ [Debye]			2.02014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73135342	Eh
Final Single Point Energy	-1079.75514234
Nuclear Repulsion	2097.44684763	Eh
Dispersion correction	-0.023788923	Eh

Report data

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