TOLNAFTATE_2

Title:	TOLNAFTATE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285751
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_2
C	-5.063649	0.575819	-0.640854
C	-3.865248	0.746561	0.042033
C	-3.099088	-0.358102	0.385794
C	-3.496137	-1.647148	0.078178
C	-4.690694	-1.820136	-0.606274
C	-5.458190	-0.723777	-0.959735
H	-3.524153	1.740396	0.307606
H	-2.885892	-2.494321	0.363767
H	-5.021997	-2.817604	-0.862197
H	-6.388136	-0.876382	-1.493912
C	-5.920964	1.751425	-1.011758
H	-5.402928	2.694768	-0.849003
H	-6.219465	1.701788	-2.058693
H	-6.833079	1.761680	-0.413257
N	-1.874006	-0.154168	1.121260
C	-0.715274	-0.013656	0.529328
O	0.305768	0.138963	1.322548
S	-0.443765	-0.019159	-1.180467
H	-1.740504	-0.170179	-1.484865
C	-1.947938	-0.122573	2.592787
H	-1.525563	0.805669	2.970888
H	-2.995200	-0.190078	2.866132
H	-1.401698	-0.963700	3.015358
C	1.606447	0.342655	0.786848
C	2.401354	-0.737915	0.583687
C	2.013153	1.665723	0.558476
C	3.711512	-0.534473	0.087970
H	2.045610	-1.737638	0.798767
C	3.273889	1.872660	0.081119
H	1.339710	2.487069	0.762882
C	4.591445	-1.615780	-0.153106
C	4.150658	0.788591	-0.169326
H	3.619700	2.881288	-0.106355
C	5.848214	-1.386816	-0.630822
H	4.254745	-2.625399	0.047406
C	5.461039	0.990659	-0.664133
C	6.287323	-0.070682	-0.889498
H	6.517249	-2.217516	-0.812909
H	5.797998	2.001079	-0.859512
H	7.287974	0.092680	-1.267284

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	1.501535
C1	C6	1.395098
C1	C2	1.389839
C2	C3	1.387607
C2	H7	1.083782
C3	N15	1.443373
C3	C4	1.383443
C4	C5	1.387576
C4	H8	1.082433
C5	C6	1.384192
C5	H9	1.081758
C6	H10	1.083251
C11	H14	1.090991
C11	H13	1.089789
C11	H12	1.088461
N15	C20	1.473722
N15	C16	1.308735
C16	S18	1.731227
C16	O17	1.301928
O17	C24	1.421348
S18	H19	1.340521
C20	H23	1.088319
C20	H21	1.087655
C20	H22	1.084450
C24	C26	1.402880
C24	C25	1.356755
C25	C27	1.415499
C25	H28	1.082709
C26	C29	1.363872
C26	H30	1.081627
C27	C32	1.417586
C27	C31	1.414788
C29	C32	1.416564
C29	H33	1.082618
C31	C34	1.363857
C31	H35	1.083006
C32	C36	1.415190
C34	C37	1.411361
C34	H38	1.082047
C36	C37	1.363811
C36	H39	1.082896
C37	H40	1.081994

Total SCF energy

	Value	Units
Total Energy	-1262.87062574	Eh
Nuclear Repulsion	1774.90718913	Eh
Electronic Energy	-3037.77781487	Eh
One Electron Energy	-5226.67925443	Eh
Two Electron Energy	2188.90143956	Eh
Potential Energy	-2520.47094293	Eh
Kinetic Energy	1257.60031719	Eh
Virial Ratio	2.00419077
Dispersion correction	-0.018238797	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.93582	11.10203	-1.83380
y	2.05810	-2.10479	-0.04669
z	0.92974	-0.68137	0.24837
μ [Debye]			4.70520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1262.87062574	Eh
Final Single Point Energy	-1262.89171633
Nuclear Repulsion	1774.90718913	Eh
Zero point vibrational energy	0.32502251	Eh
Dispersion correction	-0.018238797	Eh


Total enthalpy	-1262.54592202	Eh
Final Gibbs free energy	-1262.61340917	Eh

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