thiophanate_CONF114_water

Title:	thiophanate_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467406
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF114_water
S	0.560420	3.413200	-0.496537
S	-0.605520	-2.806528	-0.294549
O	1.028874	-0.126663	-2.878669
O	2.924895	-0.626827	1.948134
O	2.080535	0.557764	-1.022853
O	1.075994	0.631804	2.171496
N	-1.597477	2.034057	0.018812
N	-1.084991	-0.533939	1.042354
N	-0.174486	0.948574	-1.379382
N	1.011286	-1.469088	1.253060
C	-2.577708	1.029805	-0.027417
C	-2.335674	-0.260633	0.462179
C	-3.850950	1.344923	-0.494775
C	-3.354041	-1.205814	0.456931
C	-4.862362	0.398984	-0.499020
C	-4.610485	-0.882474	-0.029424
C	-0.390926	2.017801	-0.639105
C	-0.255817	-1.521367	0.700476
C	1.049305	0.512400	-1.684287
C	1.635649	-0.386366	1.821522
C	2.220138	-0.791376	-3.296854
C	3.759220	0.413060	2.496253
C	1.973323	-1.362934	-4.672714
C	3.721079	0.442766	4.004998
H	-4.039183	2.344552	-0.866359
H	-3.165929	-2.191074	0.857634
H	-1.906396	2.945327	0.321598
H	-0.667833	0.235067	1.562261
H	-5.843199	0.662741	-0.871665
H	-5.394994	-1.627245	-0.022124
H	1.603600	-2.243197	0.982285
H	2.473875	-1.589157	-2.592959
H	3.061067	-0.094286	-3.324723
H	3.482049	1.375301	2.064174
H	4.757221	0.164285	2.141664
H	1.757831	-0.580138	-5.400894
H	2.865386	-1.891254	-5.008914
H	1.146623	-2.074311	-4.674689
H	4.441312	1.181834	4.357198
H	2.742595	0.723240	4.392475
H	4.001587	-0.521450	4.428724

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.694852
S2	C18	1.662530
O3	C21	1.426826
O3	C19	1.354757
O4	C20	1.317576
O4	C22	1.441491
O5	C19	1.225964
O6	C20	1.213411
N7	H27	1.008724
N7	C11	1.404105
N7	C17	1.374367
N8	C18	1.333951
N8	H28	1.017691
N8	C12	1.405527
N9	C17	1.318371
N9	C19	1.334496
N10	C18	1.383341
N10	C20	1.373050
N10	H31	1.011632
C11	C13	1.392432
C11	C12	1.401255
C12	C14	1.389412
C13	C15	1.384837
C13	H25	1.082943
C14	C16	1.385547
C14	H26	1.080133
C15	H29	1.081884
C15	C16	1.387839
C16	H30	1.081754
C21	H33	1.092645
C21	H32	1.093757
C21	C23	1.510161
C22	C24	1.509519
C22	H34	1.090607
C22	H35	1.087947
C23	H37	1.089921
C23	H36	1.090620
C23	H38	1.090639
C24	H40	1.089144
C24	H39	1.090414
C24	H41	1.089927

Solvation input


CPCM Dielectric	-0.13219682Eh
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	-1860.37687805	Eh
Nuclear Repulsion	2518.54850798	Eh
Electronic Energy	-4378.92538603	Eh
One Electron Energy	-7590.01136833	Eh
Two Electron Energy	3211.08598230	Eh
Potential Energy	-3715.01447533	Eh
Kinetic Energy	1854.63759729	Eh
Virial Ratio	2.00309456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.57278	-11.29584	-0.72306
y	-4.45564	2.05367	-2.40198
z	-0.34149	2.74107	2.39957
μ [Debye]			8.82346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37687805	Eh
Dispersion correction	-0.02350692	Eh
Final Single Point Energy	-1860.40038497	Eh
CPCM Dielectric	-0.13219682	Eh
Nuclear Repulsion	2518.54850798	Eh

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