thiophanate_CONF57_octanol

Title:	thiophanate_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396498
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_CONF57_octanol
S	3.384915	-2.021475	0.344873
S	-0.237473	-0.902614	2.500335
O	2.498422	2.611695	-0.134303
O	-3.064169	2.630641	0.997079
O	0.648053	1.473764	-0.711911
O	-3.174702	0.927378	-0.464081
N	1.029160	-1.189225	-0.631206
N	-1.588579	-1.122514	0.224858
N	2.607391	0.415235	-0.160669
N	-1.917905	0.807494	1.448484
C	0.334940	-2.403800	-0.554149
C	-0.990244	-2.360197	-0.105855
C	0.874881	-3.618310	-0.957852
C	-1.753738	-3.515834	-0.067085
C	0.107439	-4.772461	-0.902923
C	-1.205695	-4.727004	-0.459971
C	2.258169	-0.922643	-0.178981
C	-1.294313	-0.414699	1.318842
C	1.810906	1.513902	-0.367489
C	-2.761721	1.426609	0.559803
C	1.856269	3.883230	-0.351445
C	-3.909309	3.458960	0.175014
C	1.872447	4.283876	-1.806677
C	-3.145401	4.100296	-0.958481
H	1.887147	-3.660217	-1.329863
H	-2.777974	-3.459693	0.278780
H	0.459321	-0.374255	-0.850056
H	-2.302406	-0.756374	-0.400070
H	0.540343	-5.710666	-1.224226
H	-1.803768	-5.627647	-0.422616
H	3.557521	0.587710	0.141547
H	-1.660350	1.321064	2.281276
H	2.440470	4.579441	0.247484
H	0.842860	3.864110	0.051521
H	-4.287307	4.213775	0.861757
H	-4.760455	2.880660	-0.186961
H	2.887849	4.299643	-2.203717
H	1.264664	3.624815	-2.426122
H	1.465519	5.291800	-1.897965
H	-2.291239	4.669669	-0.590937
H	-2.791596	3.372155	-1.687183
H	-3.807183	4.793494	-1.478967

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	1.658738
S2	C18	1.658583
O3	C19	1.316132
O3	C21	1.440941
O4	C22	1.440890
O4	C20	1.316198
O5	C19	1.213452
O6	C20	1.211661
N7	C11	1.401097
N7	H27	1.018228
N7	C17	1.336427
N8	C18	1.335813
N8	C12	1.413943
N8	H28	1.016928
N9	C17	1.382826
N9	H31	1.011844
N9	C19	1.372673
N10	C18	1.378198
N10	C20	1.372983
N10	H32	1.011747
C11	C13	1.389081
C11	C12	1.399636
C12	C14	1.385613
C13	C15	1.387101
C13	H25	1.079273
C14	C16	1.386233
C14	H26	1.082513
C15	H29	1.082068
C15	C16	1.386576
C16	H30	1.081778
C21	H33	1.088447
C21	H34	1.090754
C21	C23	1.509463
C22	H35	1.088230
C22	C24	1.509860
C22	H36	1.090828
C23	H37	1.090381
C23	H39	1.090795
C23	H38	1.089713
C24	H40	1.090352
C24	H41	1.089208
C24	H42	1.090589

Solvation input


CPCM Dielectric	-0.03853441Eh
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	-1860.86453438	Eh
Nuclear Repulsion	2492.96564705	Eh
Electronic Energy	-4353.83018143	Eh
One Electron Energy	-7511.20118934	Eh
Two Electron Energy	3157.37100791	Eh
Potential Energy	-3715.96865444	Eh
Kinetic Energy	1855.10412006	Eh
Virial Ratio	2.00310517
Dispersion correction	-0.022749550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24295	7.15643	-2.08652
y	23.14674	-19.68193	3.46481
z	-11.69523	10.13361	-1.56162
μ [Debye]			11.02013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86453438	Eh
Final Single Point Energy	-1860.88728393
CPCM Dielectric	-0.03853441	Eh
Nuclear Repulsion	2492.96564705	Eh
Dispersion correction	-0.022749550	Eh

Report data

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