thiophanate_CONF39_octanol

Title:	thiophanate_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396504
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_CONF39_octanol
S	0.202527	-0.974282	-2.562147
S	-3.466717	-1.960793	-0.004616
O	2.707990	2.730027	-0.944278
O	-2.342287	2.630287	0.278996
O	2.908698	1.027898	0.510167
O	-0.484892	1.423885	0.655599
N	1.565912	-1.171209	-0.294810
N	-0.984605	-1.217234	0.697587
N	1.792747	0.801721	-1.479727
N	-2.544828	0.443744	0.406921
C	0.971867	-2.413875	0.032317
C	-0.329047	-2.445939	0.551530
C	1.705849	-3.581397	-0.089292
C	-0.873202	-3.662176	0.944429
C	1.151757	-4.794907	0.290201
C	-0.134953	-4.828444	0.804899
C	1.233872	-0.452705	-1.371970
C	-2.247604	-0.907479	0.389302
C	2.508858	1.493987	-0.533408
C	-1.680129	1.508993	0.464494
C	3.461812	3.615403	-0.094093
C	-1.604858	3.868761	0.279526
C	2.613522	4.211059	1.004258
C	-1.310792	4.363029	1.675164
H	2.710388	-3.534515	-0.489596
H	-1.863803	-3.697010	1.370855
H	2.246584	-0.782389	0.351721
H	-0.371520	-0.420586	0.857825
H	1.724824	-5.706672	0.187551
H	-0.570547	-5.768885	1.116043
H	1.518704	1.306401	-2.312474
H	-3.517208	0.652026	0.219939
H	3.818997	4.391184	-0.768853
H	4.332706	3.095353	0.307081
H	-2.259924	4.563088	-0.243513
H	-0.694978	3.758377	-0.312199
H	2.266739	3.461302	1.714500
H	3.213826	4.935769	1.555887
H	1.749391	4.738102	0.598625
H	-0.620393	3.714372	2.212817
H	-0.855180	5.351697	1.607585
H	-2.225075	4.462595	2.261088

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	1.658987
S2	C18	1.658577
O3	C21	1.440470
O3	C19	1.317673
O4	C20	1.315357
O4	C22	1.441395
O5	C19	1.210851
O6	C20	1.213407
N7	C11	1.415670
N7	C17	1.336702
N7	H27	1.016119
N8	C18	1.336471
N8	C12	1.400287
N8	H28	1.017938
N9	H31	1.011568
N9	C17	1.377511
N9	C19	1.373887
N10	H32	1.011863
N10	C18	1.383639
N10	C20	1.373235
C11	C13	1.384423
C11	C12	1.401067
C12	C14	1.389139
C13	H25	1.082377
C13	C15	1.386953
C14	C16	1.387322
C14	H26	1.079047
C15	H29	1.081785
C15	C16	1.386240
C16	H30	1.082119
C21	H34	1.090802
C21	H33	1.088448
C21	C23	1.510224
C22	H36	1.090965
C22	H35	1.088472
C22	C24	1.509497
C23	H38	1.090809
C23	H39	1.090429
C23	H37	1.089421
C24	H41	1.090694
C24	H42	1.090474
C24	H40	1.089255

Solvation input


CPCM Dielectric	-0.03837775Eh
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	-1860.86391577	Eh
Nuclear Repulsion	2516.93050122	Eh
Electronic Energy	-4377.79441698	Eh
One Electron Energy	-7558.97993147	Eh
Two Electron Energy	3181.18551449	Eh
Potential Energy	-3715.96027550	Eh
Kinetic Energy	1855.09635973	Eh
Virial Ratio	2.00310903
Dispersion correction	-0.024345425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44647	-7.36224	2.08423
y	23.59832	-20.11563	3.48269
z	10.64496	-9.21569	1.42927
μ [Debye]			10.93741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86391577	Eh
Final Single Point Energy	-1860.88826119
CPCM Dielectric	-0.03837775	Eh
Nuclear Repulsion	2516.93050122	Eh
Dispersion correction	-0.024345425	Eh

Report data

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