thiophanate_CONF88_octanol

Title:	thiophanate_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396489
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_CONF88_octanol
S	-0.025443	-0.735593	-2.371649
S	-3.518375	-2.038967	-0.107971
O	2.816251	2.686073	-0.662824
O	-2.464936	2.523561	0.608147
O	3.044555	0.851818	0.608880
O	-0.632707	1.299967	1.046469
N	1.464292	-1.174675	-0.218525
N	-1.091161	-1.334955	0.792404
N	1.701476	0.880639	-1.250574
N	-2.653536	0.332570	0.548792
C	0.880461	-2.442593	0.012390
C	-0.415290	-2.534925	0.534886
C	1.627534	-3.587862	-0.209671
C	-0.944542	-3.786397	0.822271
C	1.089136	-4.835323	0.066076
C	-0.195573	-4.928542	0.579509
C	1.098296	-0.357317	-1.210158
C	-2.338352	-1.009432	0.437286
C	2.569808	1.434203	-0.341614
C	-1.807574	1.393963	0.756674
C	3.732843	3.425234	0.168473
C	-1.734905	3.759818	0.729311
C	3.836512	4.816508	-0.398897
C	-0.955537	4.085830	-0.522215
H	2.629303	-3.495060	-0.609380
H	-1.932973	-3.868201	1.247962
H	2.209139	-0.872057	0.403785
H	-0.496867	-0.551279	1.055906
H	1.673130	-5.727435	-0.116668
H	-0.620211	-5.897160	0.808516
H	1.392997	1.468123	-2.014439
H	-3.612174	0.550532	0.308917
H	4.704557	2.927597	0.168605
H	3.357775	3.446929	1.193165
H	-1.092208	3.729211	1.610274
H	-2.508592	4.504943	0.905995
H	4.218229	4.810120	-1.420185
H	2.874673	5.330369	-0.386968
H	4.530443	5.394867	0.211746
H	-0.525343	5.082811	-0.417411
H	-0.134948	3.390923	-0.698253
H	-1.601016	4.094851	-1.401331

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	1.659802
S2	C18	1.658222
O3	C19	1.315708
O3	C21	1.441372
O4	C22	1.440818
O4	C20	1.315362
O5	C19	1.211609
O6	C20	1.213725
N7	C17	1.336175
N7	H27	1.016683
N7	C11	1.414849
N8	H28	1.018217
N8	C18	1.336996
N8	C12	1.401087
N9	C19	1.373551
N9	C17	1.377677
N9	H31	1.011823
N10	H32	1.011946
N10	C18	1.383020
N10	C20	1.373107
C11	C13	1.385305
C11	C12	1.400178
C12	C14	1.388841
C13	H25	1.082553
C13	C15	1.386387
C14	H26	1.079306
C14	C16	1.387221
C15	H29	1.081808
C15	C16	1.386644
C16	H30	1.082119
C21	H34	1.091394
C21	H33	1.091728
C21	C23	1.506087
C22	H35	1.090913
C22	H36	1.088586
C22	C24	1.509972
C23	H38	1.090564
C23	H37	1.090311
C23	H39	1.090378
C24	H40	1.090881
C24	H41	1.089611
C24	H42	1.090674

Solvation input


CPCM Dielectric	-0.03895845Eh
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	-1860.86508317	Eh
Nuclear Repulsion	2505.55777086	Eh
Electronic Energy	-4366.42285403	Eh
One Electron Energy	-7536.24623449	Eh
Two Electron Energy	3169.82338046	Eh
Potential Energy	-3715.95781157	Eh
Kinetic Energy	1855.09272840	Eh
Virial Ratio	2.00311163
Dispersion correction	-0.023666777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58750	-11.26632	2.32118
y	23.89667	-20.56786	3.32881
z	2.61406	-1.27085	1.34321
μ [Debye]			10.86542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86508317	Eh
Final Single Point Energy	-1860.88874995
CPCM Dielectric	-0.03895845	Eh
Nuclear Repulsion	2505.55777086	Eh
Dispersion correction	-0.023666777	Eh

Report data

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