KETOTIFEN_1

Title:	KETOTIFEN_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285929
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_1
C	-0.154173	0.067790	-0.644492
C	0.815228	-1.032933	-0.636450
C	1.884205	-1.154215	0.279525
C	0.458628	1.426983	-0.544531
C	2.086191	-0.363313	1.406623
C	1.139374	1.786532	0.615370
C	1.212729	0.788796	1.751181
H	0.210284	0.389574	1.947756
H	1.586986	1.241921	2.665908
C	0.864978	-2.064900	-1.593113
H	0.166317	-2.154143	-2.410749
C	1.923361	-2.912431	-1.416056
H	2.185005	-3.759353	-2.033211
C	1.733317	3.034877	0.722160
C	0.393926	2.328570	-1.599624
H	-0.120164	2.047693	-2.510238
C	1.651478	3.934026	-0.330281
H	2.113184	4.908426	-0.243445
C	0.983986	3.578748	-1.491158
H	0.926008	4.273508	-2.318500
H	2.254854	3.310200	1.630716
C	-1.485705	-0.136665	-0.723118
C	-2.144062	-1.486170	-0.712331
C	-2.482199	0.985058	-0.704654
C	-3.168797	-1.569534	0.422041
H	-1.431622	-2.300724	-0.602970
H	-2.674642	-1.622521	-1.658880
C	-3.499084	0.790030	0.420557
H	-2.002201	1.954862	-0.602017
H	-3.021383	0.975553	-1.656379
H	-3.688098	-2.526629	0.363421
H	-2.634913	-1.549974	1.392017
H	-2.990708	0.922036	1.394931
H	-4.261001	1.566777	0.351535
N	-4.137632	-0.503428	0.328877
C	-5.206079	-0.653960	1.296687
H	-5.944827	0.134102	1.154693
H	-5.703180	-1.612620	1.151350
H	-4.845975	-0.605817	2.336732
S	2.896868	-2.512930	-0.098720
O	3.050477	-0.564886	2.257655
H	3.620283	-1.313997	2.042791

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	1.494297
C1	C2	1.466763
C1	C22	1.349430
C2	C3	1.412951
C2	C10	1.408061
C3	S40	1.736278
C3	C5	1.391644
C4	C6	1.392143
C4	C15	1.389340
C5	C7	1.486274
C5	O41	1.301820
C6	C7	1.513580
C6	C14	1.386556
C7	H8	1.096775
C7	H9	1.087252
C10	C12	1.367418
C10	H11	1.079176
C12	S40	1.686028
C12	H13	1.080099
C14	C17	1.386650
C14	H21	1.083179
C15	C19	1.386680
C15	H16	1.082773
C17	C19	1.385425
C17	H18	1.081743
C19	H20	1.081919
C22	C23	1.501571
C22	C24	1.500534
C23	C25	1.530958
C23	H27	1.093646
C23	H26	1.087671
C24	C28	1.529114
C24	H30	1.093888
C24	H29	1.086946
C25	N35	1.443573
C25	H32	1.107370
C25	H31	1.090477
C28	N35	1.445400
C28	H33	1.106922
C28	H34	1.090237
N35	C36	1.449446
C36	H39	1.101674
C36	H38	1.089615
C36	H37	1.089474
O41	H42	0.965408

Total SCF energy

	Value	Units
Total Energy	-1264.04674186	Eh
Nuclear Repulsion	1926.14329120	Eh
Electronic Energy	-3190.19003305	Eh
One Electron Energy	-5529.99707212	Eh
Two Electron Energy	2339.80703907	Eh
Potential Energy	-2522.72891970	Eh
Kinetic Energy	1258.68217785	Eh
Virial Ratio	2.00426205
Dispersion correction	-0.021694534	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.98161	27.59154	1.60992
y	4.32319	-5.54596	-1.22277
z	2.39670	-2.16448	0.23222
μ [Debye]			5.17238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.04674186	Eh
Final Single Point Energy	-1264.07195855
Nuclear Repulsion	1926.1432912	Eh
Zero point vibrational energy	0.35387185	Eh
Dispersion correction	-0.021694534	Eh


Total enthalpy	-1263.69875683	Eh
Final Gibbs free energy	-1263.76229624	Eh

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