DULOXETINE_1

Title:	DULOXETINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286009
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_1
C	-2.160602	-2.783405	-0.516565
C	-3.349370	-2.247512	-0.130006
C	-3.467377	-0.853506	0.099006
C	-2.341875	-0.016966	-0.084776
C	-1.119158	-0.622878	-0.484723
C	-1.020996	-1.966608	-0.690666
H	-5.550702	-0.909682	0.646012
H	-2.069453	-3.847619	-0.687666
H	-4.218463	-2.877518	0.008888
C	-4.690018	-0.267596	0.505393
C	-2.474939	1.374858	0.131914
H	-0.082834	-2.429882	-0.963154
C	-3.669370	1.908106	0.522973
C	-4.790664	1.076653	0.715209
H	-1.623962	2.022583	-0.031776
H	-3.762623	2.975009	0.679895
H	-5.732627	1.510064	1.024246
O	-0.064763	0.257407	-0.621828
C	1.161591	-0.165843	-1.190230
H	0.972298	-0.927816	-1.949672
C	1.746577	1.067945	-1.892184
H	1.246874	1.202536	-2.851012
H	2.801463	0.898172	-2.108482
C	1.555172	2.367323	-1.114976
H	0.543088	2.746453	-1.238316
H	2.255667	3.133602	-1.442424
C	1.616088	3.442782	1.145644
H	0.631001	3.867153	0.969983
H	1.737824	3.214142	2.200920
H	2.384117	4.140977	0.823710
N	1.739706	2.189361	0.361192
H	2.637127	1.739233	0.544798
C	2.069273	-0.725857	-0.113261
C	1.717379	-1.143420	1.137527
S	3.762220	-0.911249	-0.360519
C	2.824102	-1.611844	1.896832
H	0.698769	-1.139312	1.500663
C	3.992379	-1.542533	1.208669
H	2.746792	-1.991941	2.904891
H	4.977713	-1.838531	1.531511
H	1.031676	1.509199	0.659242

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	1.412859
C1	C2	1.360066
C1	H8	1.081728
C2	C3	1.417612
C2	H9	1.082369
C3	C10	1.415377
C3	C4	1.414330
C4	C5	1.422014
C4	C11	1.414862
C5	O18	1.380380
C5	C6	1.362960
C6	H12	1.081212
H7	C10	1.082970
C10	C14	1.364243
C11	C13	1.365264
C11	H15	1.081898
C13	C14	1.409102
C13	H16	1.082406
C14	H17	1.081963
O18	C19	1.416392
C19	C21	1.535311
C19	C33	1.515706
C19	H20	1.092331
C21	C24	1.526130
C21	H23	1.090134
C21	H22	1.089573
C24	N31	1.498264
C24	H26	1.088622
C24	H25	1.087780
C27	N31	1.483816
C27	H28	1.086896
C27	H30	1.086732
C27	H29	1.086602
N31	H41	1.026041
N31	H32	1.020633
C33	S35	1.720923
C33	C34	1.364793
C34	C36	1.421549
C34	H37	1.081412
S35	C38	1.706998
C36	C38	1.357661
C36	H39	1.080108
C38	H40	1.078297

Total SCF energy

	Value	Units
Total Energy	-1225.96250343	Eh
Nuclear Repulsion	1791.44397078	Eh
Electronic Energy	-3017.40647421	Eh
One Electron Energy	-5211.46154036	Eh
Two Electron Energy	2194.05506615	Eh
Potential Energy	-2446.75105174	Eh
Kinetic Energy	1220.78854832	Eh
Virial Ratio	2.00423821
Dispersion correction	-0.021407262	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.63503	0.87885	2.51388
y	13.10803	-10.33918	2.76885
z	2.11610	-1.67575	0.44036
μ [Debye]			9.57149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1225.96250343	Eh
Final Single Point Energy	-1225.98724712
Nuclear Repulsion	1791.44397078	Eh
Zero point vibrational energy	0.3492518	Eh
Dispersion correction	-0.021407262	Eh


Total enthalpy	-1225.61837359	Eh
Final Gibbs free energy	-1225.68344126	Eh

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