TOLNAFTATE_4

Title:	TOLNAFTATE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285749
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_4
C	-4.142777	-1.736395	-0.396617
C	-3.352379	-0.660780	-0.781328
C	-2.942233	0.265464	0.163060
C	-3.294491	0.163296	1.494039
C	-4.083264	-0.910360	1.881235
C	-4.498735	-1.843186	0.947680
H	-3.054897	-0.544056	-1.816764
H	-2.963683	0.902680	2.211945
H	-4.374614	-1.015161	2.917751
H	-5.115571	-2.675012	1.265655
C	-4.603517	-2.760009	-1.394459
H	-4.255258	-2.527797	-2.399285
H	-4.234747	-3.751350	-1.128928
H	-5.692351	-2.813625	-1.418057
N	-2.152586	1.401806	-0.270801
C	-0.846973	1.355928	-0.225769
O	-0.317923	0.234085	0.169872
S	0.063302	2.755304	-0.686905
H	1.253788	2.155670	-0.528602
C	-2.861019	2.605367	-0.718120
H	-2.478186	2.937193	-1.682869
H	-3.909915	2.349154	-0.822395
H	-2.759324	3.405019	0.015956
C	1.074211	0.069470	0.346034
C	1.806823	-0.438148	-0.679149
C	1.611418	0.378697	1.606038
C	3.194383	-0.648294	-0.489100
H	1.338442	-0.686506	-1.623399
C	2.947096	0.179426	1.799838
H	0.970927	0.754403	2.392603
C	4.015530	-1.167068	-1.517601
C	3.771283	-0.331155	0.766671
H	3.391201	0.407098	2.760631
C	5.349074	-1.357062	-1.302823
H	3.572006	-1.412392	-2.474657
C	5.157944	-0.540597	0.955673
C	5.926160	-1.040400	-0.054475
H	5.972686	-1.754894	-2.092523
H	5.599070	-0.299687	1.914836
H	6.985548	-1.198635	0.098154

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	1.501917
C1	C6	1.394720
C1	C2	1.389129
C2	C3	1.384925
C2	H7	1.083627
C3	N15	1.450190
C3	C4	1.380590
C4	C5	1.387379
C4	H8	1.082364
C5	C6	1.383584
C5	H9	1.081773
C6	H10	1.083296
C11	H13	1.090530
C11	H14	1.090409
C11	H12	1.088523
N15	C20	1.466469
N15	C16	1.307195
C16	S18	1.731907
C16	O17	1.301905
O17	C24	1.412858
S18	H19	1.342340
C20	H23	1.090254
C20	H21	1.089684
C20	H22	1.084759
C24	C26	1.404216
C24	C25	1.358454
C25	C27	1.416193
C25	H28	1.082899
C26	C29	1.364296
C26	H30	1.081697
C27	C32	1.417869
C27	C31	1.414646
C29	C32	1.416831
C29	H33	1.082676
C31	C34	1.364026
C31	H35	1.082984
C32	C36	1.415068
C34	C37	1.411267
C34	H38	1.082030
C36	C37	1.363949
C36	H39	1.082877
C37	H40	1.081960

Total SCF energy

	Value	Units
Total Energy	-1262.86755522	Eh
Nuclear Repulsion	1787.37226094	Eh
Electronic Energy	-3050.23981616	Eh
One Electron Energy	-5251.55991706	Eh
Two Electron Energy	2201.32010090	Eh
Potential Energy	-2520.46289269	Eh
Kinetic Energy	1257.59533747	Eh
Virial Ratio	2.00419230
Dispersion correction	-0.018094586	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59419	8.69874	-0.89545
y	-5.74362	6.90177	1.15816
z	-2.42117	2.08807	-0.33310
μ [Debye]			3.81617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1262.86755522	Eh
Final Single Point Energy	-1262.88868036
Nuclear Repulsion	1787.37226094	Eh
Zero point vibrational energy	0.32472183	Eh
Dispersion correction	-0.018094586	Eh


Total enthalpy	-1262.54305442	Eh
Final Gibbs free energy	-1262.61128395	Eh

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