thiophanate_CONF29_octanol

Title:	thiophanate_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396509
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_CONF29_octanol
S	0.335159	-0.425236	2.360726
S	-3.490830	-2.062871	0.701804
O	2.936438	2.786490	-0.002280
O	-2.607303	2.486808	-0.222830
O	2.879008	0.879175	-1.191017
O	-0.828900	1.285671	-0.886292
N	1.483972	-1.064123	0.051860
N	-1.197048	-1.353250	-0.501265
N	1.893359	1.057204	0.870636
N	-2.759592	0.293023	-0.141886
C	0.906605	-2.355719	0.025828
C	-0.453551	-2.515994	-0.268196
C	1.716401	-3.464044	0.213151
C	-0.978933	-3.798406	-0.366037
C	1.182652	-4.740964	0.130187
C	-0.163752	-4.901356	-0.157866
C	1.275495	-0.165211	1.018155
C	-2.403222	-1.037862	-0.017819
C	2.599360	1.530287	-0.208611
C	-1.958970	1.364988	-0.452625
C	3.707542	3.462622	-1.014871
C	-1.888844	3.728056	-0.362192
C	2.841140	3.990578	-2.132665
C	-1.042925	4.019468	0.854200
H	2.765868	-3.318205	0.435195
H	-2.018694	-3.937002	-0.618405
H	2.127949	-0.819167	-0.695477
H	-0.663991	-0.568938	-0.872123
H	1.817485	-5.602688	0.287003
H	-0.588284	-5.893444	-0.238022
H	1.717168	1.705036	1.627529
H	-3.686916	0.501921	0.205185
H	4.491277	2.802781	-1.388967
H	4.187657	4.280072	-0.480131
H	-2.670639	4.476217	-0.478329
H	-1.294620	3.719415	-1.276644
H	2.372031	3.192929	-2.707719
H	2.062544	4.653863	-1.754547
H	3.465165	4.567855	-2.816132
H	-0.235512	3.298291	0.982492
H	-0.589252	5.004871	0.740844
H	-1.645471	4.033285	1.762645

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	1.659621
S2	C18	1.658732
O3	C19	1.316905
O3	C21	1.441214
O4	C22	1.440938
O4	C20	1.315911
O5	C19	1.211310
O6	C20	1.213020
N7	H27	1.016475
N7	C11	1.415009
N7	C17	1.336126
N8	H28	1.018249
N8	C12	1.399672
N8	C18	1.337178
N9	C19	1.373688
N9	C17	1.377613
N9	H31	1.011739
N10	H32	1.011942
N10	C18	1.383346
N10	C20	1.373559
C11	C13	1.385368
C11	C12	1.400772
C12	C14	1.389309
C13	H25	1.082568
C13	C15	1.386469
C14	H26	1.078889
C14	C16	1.387211
C15	H29	1.081745
C15	C16	1.386183
C16	H30	1.082077
C21	H33	1.090678
C21	H34	1.088431
C21	C23	1.509587
C22	H36	1.090596
C22	H35	1.088318
C22	C24	1.510003
C23	H39	1.090772
C23	H38	1.090473
C23	H37	1.089493
C24	H41	1.090728
C24	H42	1.090195
C24	H40	1.090170

Solvation input


CPCM Dielectric	-0.03796678Eh
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	-1860.86390536	Eh
Nuclear Repulsion	2518.35034090	Eh
Electronic Energy	-4379.21424626	Eh
One Electron Energy	-7561.88526767	Eh
Two Electron Energy	3182.67102141	Eh
Potential Energy	-3715.96107211	Eh
Kinetic Energy	1855.09716675	Eh
Virial Ratio	2.00310859
Dispersion correction	-0.024126637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.80850	-8.69560	2.11290
y	21.45930	-18.29899	3.16031
z	-8.09826	6.31966	-1.77860
μ [Debye]			10.66808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86390536	Eh
Final Single Point Energy	-1860.888032
CPCM Dielectric	-0.03796678	Eh
Nuclear Repulsion	2518.3503409	Eh
Dispersion correction	-0.024126637	Eh

Report data

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