DULOXETINE_2

Title:	DULOXETINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286008
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H20NOS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
DULOXETINE_2
C	2.607148	2.484736	0.298109
C	3.526620	1.715496	-0.350321
C	3.419214	0.302901	-0.348488
C	2.341347	-0.312305	0.332686
C	1.386385	0.529423	0.961423
C	1.515288	1.884996	0.959642
H	5.196349	-0.047740	-1.518248
H	2.703374	3.562287	0.305362
H	4.359909	2.174786	-0.867247
C	4.372746	-0.519663	-0.996549
C	2.268737	-1.726024	0.375408
H	0.776355	2.490082	1.467412
C	3.208021	-2.488934	-0.256273
C	4.267824	-1.879120	-0.959553
H	1.483691	-2.196936	0.953574
H	3.154673	-3.568931	-0.203605
H	5.006637	-2.495456	-1.454672
O	0.306442	-0.058054	1.605688
C	-0.748721	-0.422211	0.743910
H	-0.323434	-0.942571	-0.127581
C	-1.608823	-1.404462	1.547986
H	-1.756870	-0.985517	2.544666
H	-1.046844	-2.330865	1.684806
C	-2.985640	-1.685871	0.974080
H	-3.628535	-0.808868	1.029534
H	-3.470254	-2.509790	1.495589
C	-4.253042	-2.443637	-1.052860
H	-4.939060	-1.610155	-0.927326
H	-4.131173	-2.667873	-2.109125
H	-4.625849	-3.316565	-0.523930
N	-2.935752	-2.056253	-0.481199
H	-2.262228	-2.808013	-0.619843
C	-1.530400	0.760647	0.235049
C	-2.210634	1.709774	0.935768
S	-1.686367	1.024944	-1.456554
C	-2.876738	2.642529	0.095348
H	-2.221780	1.754520	2.016553
C	-2.701527	2.377600	-1.226646
H	-3.456187	3.478155	0.460167
H	-3.079332	2.928183	-2.073029
H	-2.579449	-1.240056	-0.996291

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.410487
C1	C2	1.362945
C1	H8	1.081863
C2	C3	1.416674
C2	H9	1.082834
C3	C10	1.416269
C3	C4	1.415724
C4	C5	1.419778
C4	C11	1.416227
C5	O18	1.387978
C5	C6	1.361689
C6	H12	1.081657
H7	C10	1.083145
C10	C14	1.364002
C11	C13	1.365030
C11	H15	1.082742
C13	C14	1.410552
C13	H16	1.082596
C14	H17	1.082062
O18	C19	1.410192
C19	C21	1.533340
C19	C33	1.506358
C19	H20	1.100518
C21	C24	1.517954
C21	H23	1.092137
C21	H22	1.091240
C24	N31	1.502501
C24	H26	1.088882
C24	H25	1.088817
C27	N31	1.487318
C27	H28	1.086771
C27	H29	1.086660
C27	H30	1.086626
N31	H41	1.028810
N31	H32	1.018823
C33	S35	1.719215
C33	C34	1.361825
C34	C36	1.421278
C34	H37	1.081768
S35	C38	1.706776
C36	C38	1.359616
C36	H39	1.080336
C38	H40	1.078073

Total SCF energy

	Value	Units
Total Energy	-1225.95340677	Eh
Nuclear Repulsion	1790.21241468	Eh
Electronic Energy	-3016.16582144	Eh
One Electron Energy	-5209.84854219	Eh
Two Electron Energy	2193.68272075	Eh
Potential Energy	-2446.75360746	Eh
Kinetic Energy	1220.80020070	Eh
Virial Ratio	2.00422117
Dispersion correction	-0.021191728	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.81811	9.90028	-4.91783
y	-11.13704	8.62272	-2.51432
z	0.56416	-1.41837	-0.85421
μ [Debye]			14.20601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1225.95340677	Eh
Final Single Point Energy	-1225.97780201
Nuclear Repulsion	1790.21241468	Eh
Zero point vibrational energy	0.34882387	Eh
Dispersion correction	-0.021191728	Eh


Total enthalpy	-1225.60934696	Eh
Final Gibbs free energy	-1225.67442577	Eh

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