thiophanate_CONF100_water

Title:	thiophanate_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396485
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_CONF100_water
S	3.485965	-2.031427	0.064683
S	0.195981	-0.641880	2.309345
O	2.405165	2.518971	-0.672471
O	-2.725770	2.731131	0.651331
O	0.587715	1.277503	-1.127600
O	-2.950794	0.888786	-0.609887
N	1.064746	-1.353800	-0.861525
N	-1.443847	-1.168830	0.290426
N	2.618694	0.327439	-0.636810
N	-1.626075	0.921120	1.264265
C	0.396895	-2.543938	-0.537152
C	-0.867708	-2.439347	0.053608
C	0.909963	-3.800504	-0.829328
C	-1.603152	-3.580197	0.333209
C	0.174261	-4.938060	-0.530258
C	-1.082153	-4.832866	0.047312
C	2.306289	-1.012341	-0.498736
C	-1.008007	-0.310036	1.215353
C	1.761322	1.382786	-0.833103
C	-2.481460	1.475246	0.341764
C	1.656109	3.749185	-0.769906
C	-3.620169	3.467205	-0.211639
C	0.938034	4.069210	0.519030
C	-3.710934	4.872928	0.319496
H	1.874119	-3.888751	-1.306662
H	-2.582718	-3.481241	0.782265
H	0.463955	-0.576726	-1.128641
H	-2.225314	-0.891100	-0.295794
H	0.583663	-5.910975	-0.766858
H	-1.658137	-5.719916	0.273203
H	3.574575	0.554634	-0.394403
H	-1.269857	1.534692	1.986411
H	0.968964	3.702237	-1.614832
H	2.409706	4.501731	-0.991123
H	-4.598409	2.983158	-0.211136
H	-3.229023	3.457409	-1.229966
H	0.160229	3.342984	0.753056
H	1.631199	4.120927	1.358757
H	0.459846	5.044491	0.421192
H	-2.741093	5.371489	0.311373
H	-4.384363	5.443769	-0.319801
H	-4.112107	4.898848	1.332806

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	1.657592
S2	C18	1.660279
O3	C21	1.443608
O3	C19	1.315771
O4	C20	1.316346
O4	C22	1.444462
O5	C19	1.214564
O6	C20	1.212373
N7	H27	1.017912
N7	C17	1.337774
N7	C11	1.402737
N8	C18	1.335280
N8	C12	1.415003
N8	H28	1.015617
N9	H31	1.011972
N9	C17	1.382632
N9	C19	1.373818
N10	C20	1.374681
N10	C18	1.378458
N10	H32	1.012352
C11	C13	1.388367
C11	C12	1.399699
C12	C14	1.385855
C13	C15	1.387348
C13	H25	1.079459
C14	H26	1.082124
C14	C16	1.386491
C15	H29	1.081736
C15	C16	1.386805
C16	H30	1.081500
C21	C23	1.509769
C21	H33	1.090079
C21	H34	1.087737
C22	C24	1.505457
C22	H36	1.090908
C22	H35	1.091446
C23	H38	1.090089
C23	H39	1.090600
C23	H37	1.089566
C24	H42	1.090142
C24	H41	1.089985
C24	H40	1.090514

Solvation input


CPCM Dielectric	-0.04607885Eh
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	-1860.85661439	Eh
Nuclear Repulsion	2517.77938609	Eh
Electronic Energy	-4378.63600048	Eh
One Electron Energy	-7560.79773471	Eh
Two Electron Energy	3182.16173422	Eh
Potential Energy	-3715.93914635	Eh
Kinetic Energy	1855.08253196	Eh
Virial Ratio	2.00311257
Dispersion correction	-0.024169251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63977	11.15143	-2.48834
y	23.77241	-20.42019	3.35222
z	-2.49164	1.18973	-1.30191
μ [Debye]			11.11559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85661439	Eh
Final Single Point Energy	-1860.88078365
CPCM Dielectric	-0.04607885	Eh
Nuclear Repulsion	2517.77938609	Eh
Dispersion correction	-0.024169251	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License