Resmethrin_RR_CONF47_gas

Title:	Resmethrin_RR_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409554
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_CONF47_gas
O	1.683931	-2.200938	-0.202105
O	0.925858	-1.073450	-1.983340
O	-2.158237	-3.290515	1.517095
C	1.414122	1.323468	-0.016076
C	2.460529	1.314569	-1.093000
C	2.200146	0.054292	-0.305190
C	1.707909	2.000330	1.301652
C	-0.035364	1.442533	-0.422400
C	3.754853	2.008577	-0.946723
C	1.539432	-1.100736	-0.947354
C	4.278523	2.904205	-1.786479
C	5.615856	3.526239	-1.513533
C	3.620173	3.375306	-3.047664
C	0.871670	-3.333238	-0.530332
C	-0.482249	-3.175597	0.067446
C	-1.536343	-2.312075	-0.367633
C	-0.926812	-3.738822	1.215791
C	-2.521576	-2.415021	0.553992
C	-3.813130	-1.690455	0.721574
C	-3.589863	-0.235920	1.065161
C	-2.988321	0.118351	2.270357
C	-3.944492	0.769919	0.176024
C	-2.749364	1.447746	2.576633
C	-3.705135	2.103969	0.479169
C	-3.107085	2.446580	1.680334
H	2.052122	1.285656	-2.097191
H	2.930353	-0.210230	0.452171
H	1.540930	3.075947	1.222155
H	2.732703	1.851426	1.639125
H	1.044385	1.617101	2.078735
H	-0.691251	0.941121	0.292572
H	-0.233977	1.029945	-1.408187
H	-0.322069	2.495725	-0.440524
H	4.334074	1.756593	-0.062703
H	6.060423	3.157291	-0.589827
H	6.317502	3.323213	-2.326735
H	5.536132	4.613755	-1.436335
H	3.482987	4.459537	-3.024549
H	4.249014	3.160824	-3.915873
H	2.645210	2.927228	-3.225897
H	1.386576	-4.190261	-0.097686
H	0.822617	-3.473743	-1.610601
H	-1.538271	-1.678445	-1.238748
H	-0.488366	-4.450434	1.896917
H	-4.403764	-2.177419	1.501019
H	-4.396827	-1.764397	-0.198241
H	-2.699075	-0.654611	2.972667
H	-4.410450	0.510555	-0.767325
H	-2.282034	1.706565	3.517920
H	-3.985278	2.874095	-0.227536
H	-2.917985	3.484986	1.918253

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	1.336683
O1	C14	1.431644
O2	C10	1.204361
O3	C17	1.344682
O3	C18	1.351322
C4	C5	1.501603
C4	C6	1.520601
C4	C7	1.510252
C4	C8	1.510061
C5	H26	1.084450
C5	C6	1.508888
C5	C9	1.475913
C6	C10	1.477500
C6	H27	1.084790
C7	H29	1.089157
C7	H28	1.091400
C7	H30	1.091323
C8	H31	1.092148
C8	H33	1.091669
C8	H32	1.086946
C9	C11	1.334755
C9	H34	1.086501
C11	C12	1.499962
C11	C13	1.498649
C12	H37	1.093164
C12	H35	1.089493
C12	H36	1.093080
C13	H39	1.093266
C13	H38	1.093120
C13	H40	1.087701
C14	H42	1.090472
C14	H41	1.089403
C14	C15	1.488384
C15	C16	1.430412
C15	C17	1.354088
C16	H43	1.077187
C16	C18	1.353024
C17	H44	1.078220
C18	C19	1.490366
C19	C20	1.511149
C19	H46	1.091893
C19	H45	1.092482
C20	C21	1.392788
C20	C22	1.388538
C21	C23	1.384990
C21	H47	1.083685
C22	H48	1.083648
C22	C24	1.388841
C23	H49	1.082315
C23	C25	1.388879
C24	C25	1.384862
C24	H50	1.082130
C25	H51	1.081966

Total SCF energy

	Value	Units
Total Energy	-1079.73098390	Eh
Nuclear Repulsion	2172.60561554	Eh
Electronic Energy	-3252.33659943	Eh
One Electron Energy	-5783.64185561	Eh
Two Electron Energy	2531.30525618	Eh
Potential Energy	-2154.63624417	Eh
Kinetic Energy	1074.90526027	Eh
Virial Ratio	2.00448944
Dispersion correction	-0.026132047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67342	-15.65608	0.01733
y	23.77614	-23.51041	0.26573
z	-4.69896	5.16457	0.46560
μ [Debye]			1.36336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7309839	Eh
Final Single Point Energy	-1079.75711594
Nuclear Repulsion	2172.60561554	Eh
Dispersion correction	-0.026132047	Eh

Report data

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