thiophanate_CONF5_octanol

Title:	thiophanate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396503
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_CONF5_octanol
S	-0.223930	-0.436319	-2.457991
S	0.226069	-0.431561	2.456377
O	3.244660	2.353584	-0.729373
O	-3.250724	2.351804	0.734254
O	3.344392	0.345145	0.272403
O	-3.347316	0.343952	-0.269011
N	1.349011	-1.275470	-0.480878
N	-1.348168	-1.273709	0.481564
N	1.756029	0.834912	-1.305823
N	-1.756053	0.837071	1.305161
C	0.645941	-2.475780	-0.263631
C	-0.645772	-2.474824	0.266406
C	1.289538	-3.681290	-0.500800
C	-1.290161	-3.679433	0.505965
C	0.646630	-4.882983	-0.243763
C	-0.648005	-4.882054	0.251433
C	1.007823	-0.324788	-1.346354
C	-1.007278	-0.322258	1.346283
C	2.838252	1.120454	-0.509293
C	-2.840694	1.120418	0.511168
C	4.384264	2.833610	0.011316
C	-4.396539	2.827921	0.000614
C	4.021728	3.254206	1.414989
C	-4.043828	3.251360	-1.404708
H	2.296182	-3.672036	-0.898838
H	-2.296795	-3.668727	0.903997
H	2.142197	-1.093007	0.129472
H	-2.142071	-1.092474	-0.128198
H	1.156406	-5.817042	-0.439295
H	-1.158352	-5.815372	0.449006
H	1.460646	1.546131	-1.961722
H	-1.460802	1.548822	1.960534
H	4.734452	3.685928	-0.567981
H	5.173467	2.080524	0.007558
H	-4.746754	3.678300	0.582740
H	-5.182693	2.071677	0.008167
H	3.238339	4.012442	1.413937
H	3.696927	2.416994	2.031736
H	4.903431	3.689493	1.887169
H	-4.929831	3.684311	-1.870944
H	-3.262950	4.012179	-1.407515
H	-3.720023	2.415969	-2.024419

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	1.662947
S2	C18	1.662949
O3	C19	1.316895
O3	C21	1.441438
O4	C20	1.316892
O4	C22	1.441460
O5	C19	1.211747
O6	C20	1.211711
N7	C17	1.330133
N7	H27	1.017332
N7	C11	1.407923
N8	C18	1.330114
N8	H28	1.017319
N8	C12	1.407953
N9	C19	1.373754
N9	C17	1.380710
N9	H31	1.011577
N10	C20	1.373738
N10	H32	1.011571
N10	C18	1.380724
C11	C13	1.386983
C11	C12	1.396232
C12	C14	1.386978
C13	H25	1.082521
C13	C15	1.386890
C14	H26	1.082523
C14	C16	1.386884
C15	H29	1.081929
C15	C16	1.386110
C16	H30	1.081930
C21	C23	1.509514
C21	H33	1.088422
C21	H34	1.090868
C22	H36	1.090871
C22	C24	1.509515
C22	H35	1.088423
C23	H39	1.090793
C23	H37	1.090239
C23	H38	1.089402
C24	H41	1.090240
C24	H42	1.089390
C24	H40	1.090790

Solvation input


CPCM Dielectric	-0.03683352Eh
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	-1860.86433642	Eh
Nuclear Repulsion	2485.20874578	Eh
Electronic Energy	-4346.07308220	Eh
One Electron Energy	-7496.31521991	Eh
Two Electron Energy	3150.24213770	Eh
Potential Energy	-3715.98178156	Eh
Kinetic Energy	1855.11744513	Eh
Virial Ratio	2.00309786
Dispersion correction	-0.022252441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06402	0.05756	-0.00645
y	14.75905	-12.91096	1.84808
z	0.04202	-0.03525	0.00677
μ [Debye]			4.69751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86433642	Eh
Final Single Point Energy	-1860.88658886
CPCM Dielectric	-0.03683352	Eh
Nuclear Repulsion	2485.20874578	Eh
Dispersion correction	-0.022252441	Eh

Report data

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