TOLNAFTATE_3

Title:	TOLNAFTATE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285750
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H18NOS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
TOLNAFTATE_3
C	4.879634	-0.638167	-0.752482
C	3.620562	-0.097762	-0.985191
C	2.570322	-0.397469	-0.129308
C	2.726628	-1.237296	0.956900
C	3.983197	-1.776818	1.192235
C	5.040249	-1.477438	0.350746
H	3.456616	0.560840	-1.830633
H	1.889199	-1.462820	1.604485
H	4.134178	-2.435006	2.037297
H	6.015079	-1.905826	0.549462
C	6.033185	-0.343081	-1.666949
H	5.797673	0.455734	-2.367802
H	6.916032	-0.050243	-1.099173
H	6.297284	-1.229952	-2.244885
N	1.265092	0.164743	-0.399666
C	0.854628	1.243130	0.215641
O	-0.365791	1.704712	0.113841
S	1.820698	2.273371	1.204348
H	2.996808	1.692940	0.930175
C	0.456993	-0.528053	-1.416783
H	-0.191779	0.176635	-1.926336
H	1.150379	-0.966399	-2.128346
H	-0.140287	-1.314090	-0.957442
C	-1.502899	0.864316	0.238232
C	-2.543867	1.094209	-0.598141
C	-1.529390	-0.095743	1.262688
C	-3.717115	0.313355	-0.460494
H	-2.481432	1.864522	-1.356101
C	-2.652371	-0.859261	1.399466
H	-0.692181	-0.206485	1.940641
C	-4.837391	0.500446	-1.304085
C	-3.768136	-0.683304	0.546113
H	-2.703884	-1.603814	2.183970
C	-5.951629	-0.271193	-1.149961
H	-4.799251	1.264897	-2.070179
C	-4.939858	-1.465903	0.679858
C	-6.004149	-1.264482	-0.148622
H	-6.805913	-0.121822	-1.797109
H	-4.979378	-2.224376	1.451873
H	-6.897579	-1.864919	-0.039780

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	C11	1.501335
C1	C6	1.395452
C1	C2	1.389767
C2	C3	1.387575
C2	H7	1.084162
C3	N15	1.446652
C3	C4	1.381879
C4	C5	1.387599
C4	H8	1.082365
C5	C6	1.383868
C5	H9	1.081728
C6	H10	1.083189
C11	H14	1.091008
C11	H13	1.089744
C11	H12	1.088470
N15	C20	1.472249
N15	C16	1.307670
C16	S18	1.724015
C16	O17	1.308757
O17	C24	1.419420
S18	H19	1.339890
C20	H23	1.088849
C20	H22	1.085934
C20	H21	1.084958
C24	C26	1.404253
C24	C25	1.354985
C25	C27	1.416048
C25	H28	1.082490
C26	C29	1.364828
C26	H30	1.082960
C27	C32	1.417459
C27	C31	1.414803
C29	C32	1.415664
C29	H33	1.082802
C31	C34	1.364077
C31	H35	1.082931
C32	C36	1.415373
C34	C37	1.411404
C34	H38	1.082088
C36	C37	1.363695
C36	H39	1.082982
C37	H40	1.081937

Total SCF energy

	Value	Units
Total Energy	-1262.85983974	Eh
Nuclear Repulsion	1792.70231952	Eh
Electronic Energy	-3055.56215925	Eh
One Electron Energy	-5261.77475336	Eh
Two Electron Energy	2206.21259411	Eh
Potential Energy	-2520.46152685	Eh
Kinetic Energy	1257.60168711	Eh
Virial Ratio	2.00418110
Dispersion correction	-0.019770627	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.80427	-7.06161	1.74266
y	-9.24080	8.93844	-0.30236
z	-7.06515	6.68284	-0.38232
μ [Debye]			4.59949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1262.85983974	Eh
Final Single Point Energy	-1262.88245634
Nuclear Repulsion	1792.70231952	Eh
Zero point vibrational energy	0.32518025	Eh
Dispersion correction	-0.019770627	Eh


Total enthalpy	-1262.53676293	Eh
Final Gibbs free energy	-1262.60351433	Eh

Report data

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