KETOTIFEN_2

Title:	KETOTIFEN_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285928
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_2
C	-0.161650	0.092632	-0.610721
C	0.793464	-1.023233	-0.583769
C	1.818960	-1.101184	0.294132
C	0.471401	1.444112	-0.492886
C	2.181565	-0.324025	1.493910
C	1.178513	1.806673	0.656965
C	1.302599	0.851455	1.823281
H	0.315234	0.455290	2.087569
H	1.718051	1.339176	2.701793
C	0.831400	-2.124149	-1.558587
H	0.113487	-2.206369	-2.362594
C	1.839801	-2.981685	-1.395782
H	2.118403	-3.836686	-1.991416
C	1.777189	3.057943	0.723534
C	0.390929	2.338373	-1.554854
H	-0.143458	2.049560	-2.451576
C	1.680017	3.948290	-0.334000
H	2.149435	4.920509	-0.264630
C	0.986657	3.586961	-1.476962
H	0.912702	4.272325	-2.310799
H	2.320647	3.340609	1.616725
C	-1.490062	-0.108419	-0.713095
C	-2.144736	-1.460326	-0.730609
C	-2.488926	1.010043	-0.690607
C	-3.172859	-1.563746	0.400379
H	-1.434687	-2.279214	-0.622267
H	-2.673495	-1.585560	-1.679620
C	-3.514753	0.795018	0.423455
H	-2.009613	1.977789	-0.568348
H	-3.019419	1.014167	-1.647197
H	-3.687098	-2.522714	0.328224
H	-2.642426	-1.550980	1.371833
H	-3.016463	0.917943	1.403200
H	-4.280774	1.567648	0.355850
N	-4.145406	-0.501538	0.309275
C	-5.224182	-0.669920	1.263369
H	-5.965497	0.115660	1.121866
H	-5.714255	-1.629412	1.100444
H	-4.876516	-0.632002	2.307737
S	2.904331	-2.422451	-0.111083
O	3.131560	-0.693970	2.142789
H	2.608644	-3.304333	0.865814

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	1.497043
C1	C2	1.469055
C1	C22	1.347435
C2	C10	1.470961
C2	C3	1.352194
C3	S40	1.757264
C3	C5	1.474763
C4	C6	1.397718
C4	C15	1.390667
C5	C7	1.504267
C5	O41	1.208468
C6	C7	1.512657
C6	C14	1.388712
C7	H8	1.096214
C7	H9	1.087316
C10	C12	1.333696
C10	H11	1.081012
C12	S40	1.759664
C12	H13	1.078622
C14	C17	1.385835
C14	H21	1.083068
C15	C19	1.385616
C15	H16	1.083094
C17	C19	1.384799
C17	H18	1.081839
C19	H20	1.081886
C22	C23	1.502184
C22	C24	1.499731
C23	C25	1.531949
C23	H27	1.093568
C23	H26	1.089259
C24	C28	1.529605
C24	H30	1.093848
C24	H29	1.086840
C25	N35	1.443064
C25	H32	1.106908
C25	H31	1.090536
C28	N35	1.446312
C28	H33	1.106031
C28	H34	1.090099
N35	C36	1.449967
C36	H39	1.101369
C36	H38	1.089652
C36	H37	1.089361
S40	H42	1.348879

Total SCF energy

	Value	Units
Total Energy	-1263.99345889	Eh
Nuclear Repulsion	1924.07689713	Eh
Electronic Energy	-3188.07035603	Eh
One Electron Energy	-5525.46591892	Eh
Two Electron Energy	2337.39556289	Eh
Potential Energy	-2522.62164572	Eh
Kinetic Energy	1258.62818682	Eh
Virial Ratio	2.00426279
Dispersion correction	-0.021859042	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.93633	27.83299	0.89666
y	2.47373	-4.88473	-2.41100
z	1.33680	-2.29698	-0.96018
μ [Debye]			6.97901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1263.99345889	Eh
Final Single Point Energy	-1264.01915765
Nuclear Repulsion	1924.07689713	Eh
Zero point vibrational energy	0.35035412	Eh
Dispersion correction	-0.021859042	Eh


Total enthalpy	-1263.64920924	Eh
Final Gibbs free energy	-1263.71321809	Eh

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