thiophanate_CONF10_water

Title:	thiophanate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396486
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_water
S	-0.217604	-0.855630	-2.404714
S	-3.386203	-1.954607	0.112004
O	2.689876	2.683282	-1.127305
O	-2.248938	2.609066	0.723338
O	3.033037	0.927656	0.234808
O	-0.393628	1.369620	0.997575
N	1.519464	-1.203449	-0.427798
N	-0.910188	-1.270042	0.872958
N	1.618100	0.809162	-1.564350
N	-2.457708	0.419037	0.668383
C	0.954488	-2.448245	-0.062496
C	-0.279854	-2.492074	0.595261
C	1.661367	-3.616372	-0.297640
C	-0.795550	-3.716951	0.996182
C	1.138174	-4.838144	0.097835
C	-0.090858	-4.883922	0.738636
C	1.028216	-0.425427	-1.396331
C	-2.165973	-0.928547	0.565701
C	2.499253	1.443699	-0.723842
C	-1.589383	1.473605	0.809038
C	3.523332	3.537783	-0.317698
C	-1.502580	3.842318	0.783833
C	2.771196	4.094690	0.866689
C	-0.874080	4.186771	-0.544808
H	2.618033	-3.565226	-0.800583
H	-1.736687	-3.756771	1.523355
H	2.313516	-0.863210	0.107271
H	-0.282926	-0.491612	1.062655
H	1.689921	-5.748109	-0.094913
H	-0.502165	-5.832164	1.057690
H	1.219084	1.360386	-2.313379
H	-3.427775	0.645718	0.490886
H	3.825377	4.333889	-0.994633
H	4.421412	3.000855	-0.011726
H	-0.761366	3.791726	1.582222
H	-2.245833	4.585951	1.062629
H	3.429901	4.773132	1.409949
H	1.896422	4.663228	0.551632
H	2.451741	3.317233	1.559989
H	-0.410116	5.170190	-0.467130
H	-0.100331	3.478181	-0.837151
H	-1.621471	4.233671	-1.336815

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	1.659511
S2	C18	1.657589
O3	C21	1.442319
O3	C19	1.317454
O4	C22	1.442782
O4	C20	1.315914
O5	C19	1.212533
O6	C20	1.214985
N7	C17	1.335926
N7	H27	1.016159
N7	C11	1.414977
N8	H28	1.017544
N8	C18	1.337169
N8	C12	1.402783
N9	H31	1.011981
N9	C17	1.378551
N9	C19	1.373143
N10	H32	1.011889
N10	C18	1.382619
N10	C20	1.373276
C11	C13	1.385457
C11	C12	1.399345
C12	C14	1.388166
C13	H25	1.082025
C13	C15	1.386672
C14	C16	1.387351
C14	H26	1.079461
C15	C16	1.386810
C15	H29	1.081486
C16	H30	1.081726
C21	H34	1.090164
C21	H33	1.087776
C21	C23	1.509512
C22	H35	1.090588
C22	H36	1.087723
C22	C24	1.509618
C23	H37	1.090554
C23	H38	1.089828
C23	H39	1.089567
C24	H40	1.090142
C24	H41	1.089152
C24	H42	1.089985

Solvation input


CPCM Dielectric	-0.04560153Eh
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	-1860.85615751	Eh
Nuclear Repulsion	2536.77448406	Eh
Electronic Energy	-4397.63064157	Eh
One Electron Energy	-7598.77815125	Eh
Two Electron Energy	3201.14750967	Eh
Potential Energy	-3715.95076433	Eh
Kinetic Energy	1855.09460682	Eh
Virial Ratio	2.00310580
Dispersion correction	-0.025272765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27728	-8.90377	2.37351
y	22.77493	-19.32825	3.44668
z	5.12660	-3.89493	1.23167
μ [Debye]			11.08822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85615751	Eh
Final Single Point Energy	-1860.88143028
CPCM Dielectric	-0.04560153	Eh
Nuclear Repulsion	2536.77448406	Eh
Dispersion correction	-0.025272765	Eh

Report data

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