thiophanate_CONF128_octanol

Title:	thiophanate_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396548
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_CONF128_octanol
S	3.223100	-1.896766	-1.074910
S	-0.829082	-0.758409	-2.481280
O	2.251340	2.597861	0.113497
O	-2.728776	2.765339	0.086780
O	0.626491	1.282428	0.922107
O	-2.676318	0.896089	1.333547
N	1.051343	-1.309219	0.384826
N	-1.656141	-1.201030	0.000983
N	2.476018	0.418511	-0.127656
N	-2.071787	0.896467	-0.876404
C	0.368180	-2.526256	0.261310
C	-1.016995	-2.461665	0.063892
C	0.980195	-3.765780	0.388726
C	-1.770262	-3.621874	0.006136
C	0.219661	-4.923636	0.313306
C	-1.152503	-4.857775	0.125266
C	2.176782	-0.929027	-0.227212
C	-1.547562	-0.368249	-1.038626
C	1.689231	1.433893	0.355019
C	-2.507414	1.481824	0.287360
C	1.532295	3.778427	0.526222
C	-3.147479	3.563813	1.210465
C	2.342739	4.975242	0.103892
C	-1.975293	3.996182	2.059109
H	2.043486	-3.826135	0.564234
H	-2.840167	-3.550852	-0.141688
H	0.520055	-0.556286	0.818309
H	-2.154035	-0.873963	0.824768
H	0.706611	-5.884212	0.418511
H	-1.741721	-5.763542	0.074465
H	3.342304	0.683515	-0.578754
H	-1.978898	1.492411	-1.688590
H	1.396806	3.759002	1.608973
H	0.548309	3.783528	0.053897
H	-3.892362	3.024735	1.796730
H	-3.638028	4.424867	0.760076
H	1.816520	5.880524	0.406919
H	3.324510	4.986901	0.577644
H	2.474150	5.013290	-0.977640
H	-1.264759	4.589513	1.483649
H	-2.343198	4.621201	2.873808
H	-1.449965	3.151098	2.503418

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	1.658280
S2	C18	1.658219
O3	C19	1.314960
O3	C21	1.442603
O4	C20	1.317818
O4	C22	1.440674
O5	C19	1.214062
O6	C20	1.210835
N7	H27	1.018373
N7	C17	1.336319
N7	C11	1.401123
N8	C12	1.414802
N8	C18	1.336451
N8	H28	1.016609
N9	H31	1.012012
N9	C17	1.383948
N9	C19	1.372228
N10	H32	1.011644
N10	C20	1.373594
N10	C18	1.378635
C11	C13	1.388242
C11	C12	1.400663
C12	C14	1.384497
C13	C15	1.387347
C13	H25	1.079367
C14	H26	1.082401
C14	C16	1.386820
C15	H29	1.082079
C15	C16	1.386554
C16	H30	1.081745
C21	H33	1.091368
C21	C23	1.505838
C21	H34	1.091488
C22	H36	1.088532
C22	C24	1.510351
C22	H35	1.090487
C23	H39	1.090150
C23	H37	1.090077
C23	H38	1.090161
C24	H40	1.089979
C24	H42	1.089746
C24	H41	1.090751

Solvation input


CPCM Dielectric	-0.03932236Eh
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	-1860.86481035	Eh
Nuclear Repulsion	2516.24679597	Eh
Electronic Energy	-4377.11160633	Eh
One Electron Energy	-7557.47382978	Eh
Two Electron Energy	3180.36222345	Eh
Potential Energy	-3715.96762714	Eh
Kinetic Energy	1855.10281678	Eh
Virial Ratio	2.00310602
Dispersion correction	-0.024233043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.12645	2.59080	-1.53566
y	23.90485	-20.57591	3.32894
z	11.66211	-9.44766	2.21446
μ [Debye]			10.88646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86481035	Eh
Final Single Point Energy	-1860.8890434
CPCM Dielectric	-0.03932236	Eh
Nuclear Repulsion	2516.24679597	Eh
Dispersion correction	-0.024233043	Eh

Report data

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