thiophanate_CONF28_water

Title:	thiophanate_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467408
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_CONF28_water
S	0.663258	3.290305	-0.159388
S	-0.678999	-2.879984	-0.430851
O	0.925777	0.073872	-2.957480
O	2.806576	-0.885413	2.085773
O	2.023929	0.402517	-1.027643
O	0.945072	0.342823	2.349819
N	-1.561350	1.965195	0.224450
N	-1.149180	-0.674774	1.014557
N	-0.199993	0.977497	-1.297564
N	0.926944	-1.651510	1.219329
C	-2.577221	1.007927	0.063770
C	-2.377020	-0.330941	0.426469
C	-3.828870	1.403596	-0.396634
C	-3.412552	-1.247100	0.292821
C	-4.860114	0.487203	-0.525480
C	-4.646656	-0.842522	-0.191317
C	-0.360231	1.965003	-0.443611
C	-0.328511	-1.656240	0.638389
C	0.992798	0.516582	-1.678918
C	1.524418	-0.633844	1.920696
C	2.054228	-0.604670	-3.506529
C	3.610319	0.114500	2.746475
C	2.100706	-2.066143	-3.120254
C	3.986918	1.245367	1.818757
H	-3.984344	2.440879	-0.665870
H	-3.257438	-2.273584	0.590297
H	-1.834088	2.851787	0.620668
H	-0.732726	0.048798	1.597033
H	-5.824910	0.811286	-0.892106
H	-5.445627	-1.565479	-0.286658
H	1.526671	-2.401744	0.902030
H	2.983007	-0.100850	-3.236729
H	1.939109	-0.510462	-4.585723
H	4.494976	-0.429751	3.069598
H	3.096620	0.475843	3.637670
H	1.191975	-2.584422	-3.424444
H	2.941209	-2.544916	-3.624103
H	2.227701	-2.206931	-2.048002
H	3.125164	1.827642	1.491145
H	4.657619	1.919260	2.352387
H	4.517386	0.878351	0.940452

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	1.698452
S2	C18	1.662428
O3	C19	1.354697
O3	C21	1.426631
O4	C20	1.316991
O4	C22	1.443037
O5	C19	1.224909
O6	C20	1.213947
N7	H27	1.008672
N7	C11	1.405053
N7	C17	1.374406
N8	C12	1.404158
N8	H28	1.017973
N8	C18	1.333520
N9	C17	1.315325
N9	C19	1.334400
N10	C20	1.372784
N10	H31	1.011535
N10	C18	1.383359
C11	C13	1.391097
C11	C12	1.401499
C12	C14	1.389077
C13	C15	1.385583
C13	H25	1.082874
C14	C16	1.386032
C14	H26	1.079917
C15	H29	1.081793
C15	C16	1.387587
C16	H30	1.081717
C21	H32	1.090531
C21	C23	1.512373
C21	H33	1.089398
C22	C24	1.510413
C22	H35	1.090268
C22	H34	1.087766
C23	H38	1.088886
C23	H37	1.090657
C23	H36	1.089466
C24	H40	1.090290
C24	H39	1.090410
C24	H41	1.089732

Solvation input


CPCM Dielectric	-0.12898580Eh
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	-1860.37623007	Eh
Nuclear Repulsion	2554.12259768	Eh
Electronic Energy	-4414.49882775	Eh
One Electron Energy	-7661.51689911	Eh
Two Electron Energy	3247.01807136	Eh
Potential Energy	-3715.03458868	Eh
Kinetic Energy	1854.65835861	Eh
Virial Ratio	2.00308298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.29113	-12.08794	-0.79680
y	-3.58238	1.22305	-2.35933
z	-2.33774	4.36244	2.02470
μ [Debye]			8.15784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37623007	Eh
Dispersion correction	-0.02544278	Eh
Final Single Point Energy	-1860.40167286	Eh
CPCM Dielectric	-0.1289858	Eh
Nuclear Repulsion	2554.12259768	Eh

Report data

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