thiophanate_CONF10_octanol

Title:	thiophanate_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396554
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_CONF10_octanol
S	-0.211385	-0.767137	-2.381811
S	-3.480762	-2.051992	0.192152
O	2.772958	2.712730	-1.086340
O	-2.417690	2.544986	0.659756
O	3.072654	0.947762	0.272467
O	-0.550357	1.347024	1.008104
N	1.458283	-1.117126	-0.346506
N	-0.998448	-1.291757	0.867988
N	1.593445	0.896139	-1.476224
N	-2.593073	0.351596	0.687723
C	0.923000	-2.388734	-0.032686
C	-0.325480	-2.488647	0.592869
C	1.673108	-3.526083	-0.282254
C	-0.805862	-3.740088	0.955439
C	1.183478	-4.774240	0.071107
C	-0.054889	-4.875236	0.686399
C	1.003873	-0.340548	-1.334011
C	-2.273469	-0.991384	0.602190
C	2.535434	1.486687	-0.669792
C	-1.743505	1.424777	0.798861
C	3.721498	3.511827	-0.352962
C	-1.695467	3.790858	0.718854
C	3.112028	4.123471	0.884714
C	-0.979861	4.101695	-0.574156
H	2.637486	-3.427317	-0.763963
H	-1.756109	-3.827222	1.459650
H	2.249890	-0.784463	0.197033
H	-0.397700	-0.491631	1.058263
H	1.768989	-5.660726	-0.132949
H	-0.440421	-5.844071	0.975528
H	1.221073	1.447694	-2.238172
H	-3.569809	0.553729	0.517940
H	4.017848	4.284753	-1.059624
H	4.605753	2.918545	-0.116834
H	-1.011174	3.784964	1.568416
H	-2.468312	4.531103	0.916840
H	3.846188	4.785843	1.345558
H	2.232514	4.721382	0.642558
H	2.832276	3.374883	1.625236
H	-0.561262	5.106775	-0.508397
H	-0.159582	3.414253	-0.776198
H	-1.666190	4.085037	-1.421456

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	1.660336
S2	C18	1.658486
O3	C21	1.440877
O3	C19	1.316477
O4	C22	1.441283
O4	C20	1.314817
O5	C19	1.211155
O6	C20	1.213849
N7	C17	1.335937
N7	H27	1.016239
N7	C11	1.414920
N8	H28	1.018481
N8	C18	1.336619
N8	C12	1.400401
N9	H31	1.011651
N9	C17	1.377394
N9	C19	1.373471
N10	H32	1.011779
N10	C18	1.383133
N10	C20	1.373257
C11	C13	1.385103
C11	C12	1.400001
C12	C14	1.388643
C13	H25	1.082508
C13	C15	1.386542
C14	C16	1.387409
C14	H26	1.079255
C15	C16	1.386484
C15	H29	1.081813
C16	H30	1.082068
C21	H34	1.090709
C21	H33	1.088397
C21	C23	1.509107
C22	H35	1.090893
C22	H36	1.088325
C22	C24	1.510161
C23	H37	1.090919
C23	H38	1.090725
C23	H39	1.089504
C24	H40	1.090750
C24	H41	1.089153
C24	H42	1.090524

Solvation input


CPCM Dielectric	-0.03862228Eh
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	-1860.86427579	Eh
Nuclear Repulsion	2522.24901956	Eh
Electronic Energy	-4383.11329535	Eh
One Electron Energy	-7569.66579114	Eh
Two Electron Energy	3186.55249579	Eh
Potential Energy	-3715.96736548	Eh
Kinetic Energy	1855.10308968	Eh
Virial Ratio	2.00310559
Dispersion correction	-0.024491390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29202	-9.90278	2.38924
y	22.60450	-19.22232	3.38218
z	4.62890	-3.51354	1.11536
μ [Debye]			10.90062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86427579	Eh
Final Single Point Energy	-1860.88876718
CPCM Dielectric	-0.03862228	Eh
Nuclear Repulsion	2522.24901956	Eh
Dispersion correction	-0.024491390	Eh

Report data

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