thiophanate_CONF129_water

Title:	thiophanate_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396483
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_CONF129_water
S	3.144837	-1.904000	-1.046969
S	-0.558885	-0.690976	-2.443059
O	2.154576	2.575453	0.167775
O	-2.584308	2.805516	0.043420
O	0.600185	1.234605	1.068917
O	-2.694797	0.906436	1.241399
N	1.034193	-1.353943	0.505385
N	-1.652305	-1.201168	-0.080454
N	2.424045	0.396037	-0.045069
N	-1.936575	0.934536	-0.922298
C	0.336007	-2.555027	0.302219
C	-1.029747	-2.468684	0.008940
C	0.928016	-3.802127	0.439165
C	-1.787282	-3.620968	-0.124379
C	0.167046	-4.951642	0.282886
C	-1.189397	-4.865442	0.007228
C	2.126811	-0.950128	-0.153051
C	-1.413220	-0.332463	-1.067124
C	1.632381	1.403127	0.450001
C	-2.427549	1.510782	0.224641
C	1.420357	3.745562	0.588762
C	-3.108471	3.586163	1.137711
C	2.193076	4.955034	0.137252
C	-2.040536	3.950483	2.140588
H	1.977179	-3.874129	0.683607
H	-2.843880	-3.538769	-0.342648
H	0.504347	-0.613205	0.959719
H	-2.222751	-0.892790	0.702131
H	0.638466	-5.918725	0.395210
H	-1.783212	-5.762413	-0.104052
H	3.265581	0.673928	-0.533674
H	-1.748711	1.551628	-1.701908
H	1.309769	3.731910	1.673998
H	0.426769	3.722244	0.138796
H	-3.938630	3.056421	1.605412
H	-3.508867	4.477457	0.659368
H	1.656201	5.849392	0.452256
H	3.186945	4.989794	0.582744
H	2.291660	4.990516	-0.947324
H	-2.491353	4.571751	2.915149
H	-1.607084	3.077470	2.627392
H	-1.240545	4.529221	1.679954

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	1.656906
S2	C18	1.658800
O3	C19	1.314035
O3	C21	1.444113
O4	C20	1.316720
O4	C22	1.442785
O5	C19	1.215272
O6	C20	1.212622
N7	H27	1.017767
N7	C17	1.338065
N7	C11	1.404045
N8	H28	1.016339
N8	C12	1.414979
N8	C18	1.336162
N9	H31	1.011999
N9	C17	1.382812
N9	C19	1.373338
N10	H32	1.011873
N10	C20	1.374258
N10	C18	1.378463
C11	C13	1.387259
C11	C12	1.399554
C12	C14	1.385421
C13	C15	1.387402
C13	H25	1.079666
C14	H26	1.082034
C14	C16	1.386904
C15	H29	1.081713
C15	C16	1.386851
C16	H30	1.081460
C21	H33	1.090941
C21	C23	1.504586
C21	H34	1.090977
C22	H35	1.090199
C22	H36	1.087903
C22	C24	1.509628
C23	H39	1.089625
C23	H37	1.089651
C23	H38	1.089700
C24	H41	1.089500
C24	H40	1.090484
C24	H42	1.089544

Solvation input


CPCM Dielectric	-0.04653786Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.85618969	Eh
Nuclear Repulsion	2533.25607349	Eh
Electronic Energy	-4394.11226318	Eh
One Electron Energy	-7591.61094648	Eh
Two Electron Energy	3197.49868330	Eh
Potential Energy	-3715.95990319	Eh
Kinetic Energy	1855.10371350	Eh
Virial Ratio	2.00310089
Dispersion correction	-0.024833159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13887	3.37155	-1.76732
y	23.64322	-20.25934	3.38388
z	11.56143	-9.41395	2.14747
μ [Debye]			11.13347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85618969	Eh
Final Single Point Energy	-1860.88102285
CPCM Dielectric	-0.04653786	Eh
Nuclear Repulsion	2533.25607349	Eh
Dispersion correction	-0.024833159	Eh

Report data

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