thiophanate_CONF19_octanol

Title:	thiophanate_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396524
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF19_octanol
S	0.605747	-0.610156	2.429940
S	-3.385647	-1.942012	0.901772
O	2.768505	2.799081	-0.088591
O	-2.452761	2.575985	-0.165054
O	2.706376	0.913863	-1.309910
O	-0.734556	1.317898	-0.879567
N	1.548565	-1.126407	0.002368
N	-1.152445	-1.302181	-0.443048
N	1.976277	0.976115	0.861041
N	-2.639444	0.390787	0.003911
C	0.932731	-2.399167	-0.047789
C	-0.444548	-2.499678	-0.281485
C	1.709476	-3.541001	0.056215
C	-1.022967	-3.756566	-0.400921
C	1.124401	-4.793666	-0.050811
C	-0.239671	-4.894908	-0.276902
C	1.409424	-0.270144	1.018789
C	-2.316130	-0.950234	0.112168
C	2.504035	1.523563	-0.283273
C	-1.838062	1.434891	-0.387944
C	3.286963	3.563632	-1.194382
C	-1.744253	3.799949	-0.442983
C	2.196541	4.002449	-2.142661
C	-0.780231	4.154108	0.663204
H	2.772866	-3.441154	0.232089
H	-2.078547	-3.847363	-0.606033
H	2.103382	-0.833146	-0.797362
H	-0.617279	-0.534570	-0.844760
H	1.733155	-5.683333	0.039212
H	-0.703783	-5.867539	-0.374468
H	1.853222	1.591969	1.654552
H	-3.539987	0.629323	0.399125
H	4.064128	2.996807	-1.708257
H	3.757935	4.424549	-0.723838
H	-2.531709	4.547012	-0.521857
H	-1.246214	3.734029	-1.411388
H	2.638940	4.629029	-2.918236
H	1.707752	3.162649	-2.635499
H	1.439453	4.597922	-1.631435
H	-0.372096	5.147298	0.471808
H	-1.282710	4.185244	1.630439
H	0.056253	3.459575	0.727708

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.659172
S2	C18	1.658603
O3	C19	1.317115
O3	C21	1.440871
O4	C22	1.441290
O4	C20	1.315154
O5	C19	1.211057
O6	C20	1.213716
N7	H27	1.016559
N7	C11	1.414809
N7	C17	1.336285
N8	C12	1.400436
N8	H28	1.018333
N8	C18	1.336523
N9	C19	1.373930
N9	C17	1.378176
N9	H31	1.011968
N10	H32	1.011964
N10	C18	1.383687
N10	C20	1.373287
C11	C13	1.384895
C11	C12	1.400576
C12	C14	1.388741
C13	H25	1.082451
C13	C15	1.386700
C14	H26	1.079150
C14	C16	1.387356
C15	H29	1.081755
C15	C16	1.386384
C16	H30	1.082095
C21	H34	1.088303
C21	H33	1.090570
C21	C23	1.510236
C22	H36	1.090961
C22	H35	1.088307
C22	C24	1.509443
C23	H39	1.090469
C23	H37	1.090796
C23	H38	1.089527
C24	H40	1.090703
C24	H41	1.090412
C24	H42	1.089148

Solvation input


CPCM Dielectric	-0.03851294Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.86407448	Eh
Nuclear Repulsion	2533.34402436	Eh
Electronic Energy	-4394.20809885	Eh
One Electron Energy	-7591.73915910	Eh
Two Electron Energy	3197.53106026	Eh
Potential Energy	-3715.96084034	Eh
Kinetic Energy	1855.09676585	Eh
Virial Ratio	2.00310890
Dispersion correction	-0.025259268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.76455	-6.97804	1.78651
y	22.00476	-18.74255	3.26221
z	-9.53284	7.47575	-2.05709
μ [Debye]			10.80345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86407448	Eh
Final Single Point Energy	-1860.88933375
CPCM Dielectric	-0.03851294	Eh
Nuclear Repulsion	2533.34402436	Eh
Dispersion correction	-0.025259268	Eh

Report data

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