TOLNAFTATE_1

Title:	TOLNAFTATE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285752
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_1
C	-5.054984	0.685286	-0.529265
C	-3.855122	0.744734	0.167665
C	-3.105445	-0.407266	0.354635
C	-3.517921	-1.636049	-0.126618
C	-4.715297	-1.697927	-0.824178
C	-5.468043	-0.553335	-1.020517
H	-3.499997	1.688348	0.564998
H	-2.918198	-2.522208	0.036422
H	-5.060489	-2.646169	-1.213739
H	-6.401380	-0.619080	-1.566535
C	-5.891300	1.913560	-0.746099
H	-5.411904	2.803023	-0.341439
H	-6.070037	2.077874	-1.808985
H	-6.864207	1.806049	-0.265175
N	-1.874148	-0.321202	1.105949
C	-0.737612	-0.114222	0.496060
O	0.318072	-0.093683	1.262182
S	-0.715311	0.099289	-1.221860
H	0.619482	0.232196	-1.278244
C	-1.920801	-0.504619	2.563817
H	-1.380649	0.296649	3.062039
H	-2.964214	-0.486527	2.859746
H	-1.478302	-1.461007	2.838076
C	1.611787	0.204916	0.773370
C	2.438629	-0.823922	0.454208
C	1.992393	1.555266	0.714841
C	3.753381	-0.532563	0.016328
H	2.104016	-1.850179	0.539151
C	3.256402	1.846955	0.291889
H	1.296453	2.330689	1.005838
C	4.664348	-1.556969	-0.332862
C	4.164996	0.821553	-0.068738
H	3.580683	2.878381	0.236062
C	5.924960	-1.243272	-0.748827
H	4.348988	-2.590621	-0.263080
C	5.479497	1.111827	-0.505128
C	6.336484	0.103855	-0.836518
H	6.618909	-2.030188	-1.013326
H	5.794662	2.145812	-0.569252
H	7.340637	0.333209	-1.167716

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	1.501699
C1	C6	1.395037
C1	C2	1.388854
C2	C3	1.387111
C2	H7	1.083695
C3	N15	1.444982
C3	C4	1.382624
C4	C5	1.387129
C4	H8	1.082371
C5	C6	1.383931
C5	H9	1.081702
C6	H10	1.083317
C11	H14	1.090594
C11	H13	1.090263
C11	H12	1.088446
N15	C20	1.470101
N15	C16	1.306338
C16	S18	1.731281
C16	O17	1.304543
O17	C24	1.414849
S18	H19	1.342578
C20	H23	1.088899
C20	H21	1.087207
C20	H22	1.084717
C24	C26	1.404184
C24	C25	1.357954
C25	C27	1.416051
C25	H28	1.082767
C26	C29	1.364437
C26	H30	1.081801
C27	C32	1.417848
C27	C31	1.414639
C29	C32	1.416702
C29	H33	1.082642
C31	C34	1.364029
C31	H35	1.082939
C32	C36	1.415135
C34	C37	1.411309
C34	H38	1.082017
C36	C37	1.363911
C36	H39	1.082851
C37	H40	1.081951

Total SCF energy

	Value	Units
Total Energy	-1262.87114704	Eh
Nuclear Repulsion	1773.01257089	Eh
Electronic Energy	-3035.88371793	Eh
One Electron Energy	-5222.85972921	Eh
Two Electron Energy	2186.97601128	Eh
Potential Energy	-2520.47350636	Eh
Kinetic Energy	1257.60235933	Eh
Virial Ratio	2.00418955
Dispersion correction	-0.018253580	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.22780	9.22036	-1.00744
y	2.30912	-2.34113	-0.03201
z	1.65044	-1.32873	0.32171
μ [Debye]			2.68934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1262.87114704	Eh
Final Single Point Energy	-1262.89226454
Nuclear Repulsion	1773.01257089	Eh
Zero point vibrational energy	0.32493029	Eh
Dispersion correction	-0.018253580	Eh


Total enthalpy	-1262.54647752	Eh
Final Gibbs free energy	-1262.61423904	Eh

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