Resmethrin_RR_CONF539_gas

Title:	Resmethrin_RR_CONF539_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445512
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_CONF539_gas
O	1.210610	-0.110101	1.026982
O	2.211181	-1.628698	-0.276293
O	-2.082032	-2.665465	-0.407357
C	2.649239	0.896963	-2.103964
C	3.915770	0.524053	-1.411534
C	2.650618	0.700404	-0.596335
C	2.459110	2.322111	-2.567031
C	1.986228	-0.112205	-3.009280
C	5.048479	1.472772	-1.259398
C	2.022456	-0.479249	0.034461
C	5.938985	1.449462	-0.266704
C	7.071072	2.429250	-0.205327
C	5.889450	0.460232	0.856811
C	0.496994	-1.150249	1.703306
C	-0.718044	-1.570832	0.955223
C	-2.014315	-0.966260	1.006091
C	-0.827916	-2.593243	0.074922
C	-2.800993	-1.673537	0.162512
C	-4.234557	-1.561061	-0.224656
C	-4.908701	-0.437646	0.513666
C	-4.833293	0.866327	0.036346
C	-5.582913	-0.674798	1.705838
C	-5.421194	1.911065	0.732830
C	-6.174906	0.366808	2.404851
C	-6.095215	1.663391	1.919771
H	4.199588	-0.518179	-1.535495
H	2.573408	1.613794	-0.017685
H	2.907098	2.471190	-3.551916
H	2.904489	3.048066	-1.886838
H	1.396786	2.556749	-2.650229
H	2.160181	-1.138616	-2.696730
H	2.373746	-0.002945	-4.024086
H	0.907102	0.047989	-3.049092
H	5.168384	2.220561	-2.038231
H	8.036155	1.916506	-0.209537
H	7.058152	3.124879	-1.043560
H	7.034031	3.013601	0.717569
H	6.815386	-0.118579	0.901715
H	5.798518	0.971803	1.818462
H	5.062702	-0.241862	0.772332
H	0.219551	-0.715679	2.663061
H	1.154002	-1.999771	1.893628
H	-2.316172	-0.119069	1.600411
H	-0.117372	-3.313380	-0.295622
H	-4.748388	-2.505437	-0.020335
H	-4.315788	-1.402331	-1.304838
H	-4.305507	1.065842	-0.888748
H	-5.643455	-1.685053	2.092710
H	-5.354523	2.919928	0.347177
H	-6.699328	0.164410	3.329543
H	-6.557131	2.477168	2.463029

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	1.334340
O1	C14	1.431283
O2	C10	1.205578
O3	C18	1.351139
O3	C17	1.345591
C4	C6	1.520389
C4	C5	1.490846
C4	C8	1.509172
C4	C7	1.510506
C5	C6	1.515341
C5	H26	1.087275
C5	C9	1.485343
C6	C10	1.477861
C6	H27	1.084010
C7	H28	1.092207
C7	H30	1.091105
C7	H29	1.089970
C8	H32	1.091760
C8	H31	1.086953
C8	H33	1.091678
C9	H34	1.086345
C9	C11	1.333786
C11	C12	1.498457
C11	C13	1.497770
C12	H36	1.089358
C12	H37	1.092966
C12	H35	1.092845
C13	H39	1.093044
C13	H40	1.087927
C13	H38	1.092884
C14	H41	1.089475
C14	C15	1.487560
C14	H42	1.090674
C15	C16	1.431228
C15	C17	1.353634
C16	C18	1.353044
C16	H43	1.077992
C17	H44	1.077392
C18	C19	1.489180
C19	H46	1.094800
C19	H45	1.094356
C19	C20	1.503879
C20	C21	1.390635
C20	C22	1.389992
C21	H47	1.083588
C21	C23	1.386432
C22	C24	1.387090
C22	H48	1.083490
C23	H49	1.082117
C23	C25	1.387255
C24	C25	1.386644
C24	H50	1.082145
C25	H51	1.082002

Total SCF energy

	Value	Units
Total Energy	-1079.73308721	Eh
Nuclear Repulsion	2066.63889597	Eh
Electronic Energy	-3146.37198318	Eh
One Electron Energy	-5571.65105051	Eh
Two Electron Energy	2425.27906734	Eh
Potential Energy	-2154.64310767	Eh
Kinetic Energy	1074.91002046	Eh
Virial Ratio	2.00448695
Dispersion correction	-0.022739372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.74400	-23.93536	-0.19136
y	13.67624	-12.99701	0.67924
z	-6.51567	6.80223	0.28656
μ [Debye]			1.93594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73308721	Eh
Final Single Point Energy	-1079.75582658
Nuclear Repulsion	2066.63889597	Eh
Dispersion correction	-0.022739372	Eh

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