KETOTIFEN_3

Title:	KETOTIFEN_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285927
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H20NOS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
KETOTIFEN_3
C	-0.082790	0.092979	-0.647209
C	0.877340	-1.035960	-0.654042
C	1.844210	-1.229926	0.309573
C	0.545071	1.438475	-0.508808
C	2.115391	-0.455849	1.536384
C	1.199928	1.754809	0.684056
C	1.244474	0.760231	1.816733
H	0.234531	0.391890	2.029398
H	1.629745	1.216633	2.725485
C	0.967933	-2.003397	-1.688024
H	0.337156	-2.010144	-2.565784
C	1.978164	-2.895664	-1.474745
H	2.267379	-3.716900	-2.111606
C	1.813524	2.994152	0.805791
C	0.530177	2.350063	-1.556984
H	0.046138	2.083469	-2.489126
C	1.789653	3.905782	-0.239326
H	2.279976	4.863954	-0.128731
C	1.149729	3.583512	-1.424358
H	1.140086	4.284455	-2.248541
H	2.321507	3.246084	1.728613
C	-1.406824	-0.076557	-0.742183
C	-2.083150	-1.421219	-0.800572
C	-2.391732	1.062952	-0.719472
C	-3.106745	-1.567743	0.315014
H	-1.370967	-2.237305	-0.698787
H	-2.581591	-1.558483	-1.767539
C	-3.412664	0.888742	0.393545
H	-1.895421	2.019181	-0.567864
H	-2.915283	1.131533	-1.680538
H	-3.670239	-2.496216	0.232931
H	-2.631684	-1.531996	1.296119
H	-2.938456	0.910388	1.375495
H	-4.186964	1.654130	0.361961
N	-4.101278	-0.442453	0.290664
C	-5.149371	-0.607268	1.331132
H	-5.865999	0.206015	1.248840
H	-5.649599	-1.561604	1.187058
H	-4.673383	-0.583373	2.308496
S	2.826365	-2.584686	-0.043241
O	2.989826	-0.787343	2.298470
H	-4.559441	-0.469952	-0.620200

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	C4	1.491216
C1	C2	1.482025
C1	C22	1.338218
C2	C10	1.418894
C2	C3	1.378773
C3	S40	1.710111
C3	C5	1.475737
C4	C6	1.397079
C4	C15	1.389204
C5	C7	1.521822
C5	O41	1.206358
C6	C7	1.508021
C6	C14	1.388269
C7	H8	1.095850
C7	H9	1.087459
C10	C12	1.364623
C10	H11	1.080920
C12	S40	1.692736
C12	H13	1.078733
C14	C17	1.387050
C14	H21	1.083105
C15	C19	1.386662
C15	H16	1.083630
C17	C19	1.384797
C17	H18	1.082008
C19	H20	1.081985
C22	C24	1.506333
C22	C23	1.506301
C23	C25	1.521101
C23	H27	1.096499
C23	H26	1.087916
C24	C28	1.520348
C24	H30	1.096566
C24	H29	1.087972
C25	N35	1.501987
C25	H32	1.090655
C25	H31	1.089186
C28	N35	1.502283
C28	H33	1.090673
C28	H34	1.089200
N35	C36	1.486014
N35	H42	1.019972
C36	H39	1.087371
C36	H37	1.087086
C36	H38	1.087080

Total SCF energy

	Value	Units
Total Energy	-1264.06937652	Eh
Nuclear Repulsion	1924.90378480	Eh
Electronic Energy	-3188.97316132	Eh
One Electron Energy	-5528.82722917	Eh
Two Electron Energy	2339.85406785	Eh
Potential Energy	-2522.75852033	Eh
Kinetic Energy	1258.68914381	Eh
Virial Ratio	2.00427447
Dispersion correction	-0.022159503	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.48066	25.44739	-7.03327
y	5.85734	-6.13698	-0.27964
z	-0.31604	-0.15366	-0.46970
μ [Debye]			17.93107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.06937652	Eh
Final Single Point Energy	-1264.09511597
Nuclear Repulsion	1924.9037848	Eh
Zero point vibrational energy	0.35639339	Eh
Dispersion correction	-0.022159503	Eh


Total enthalpy	-1263.71947596	Eh
Final Gibbs free energy	-1263.78289378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License