thiophanate_CONF25_water

Title:	thiophanate_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396470
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_CONF25_water
S	0.458615	-0.585714	2.388853
S	-3.270513	-1.912205	0.961451
O	2.745366	2.792779	-0.041113
O	-2.370720	2.591806	-0.179524
O	2.747527	0.897739	-1.249991
O	-0.689093	1.320015	-0.960712
N	1.578412	-1.152989	0.050921
N	-1.119866	-1.307501	-0.518483
N	1.953613	0.964373	0.899943
N	-2.563750	0.407790	0.002220
C	0.948853	-2.417577	-0.027276
C	-0.416367	-2.505642	-0.321831
C	1.706831	-3.569018	0.113319
C	-1.003724	-3.755328	-0.463395
C	1.112086	-4.814862	-0.016125
C	-0.242043	-4.903235	-0.301699
C	1.363042	-0.274430	1.033273
C	-2.240871	-0.932275	0.108579
C	2.503589	1.512425	-0.233779
C	-1.771722	1.445765	-0.424592
C	3.236050	3.567811	-1.153938
C	-1.672944	3.813554	-0.500015
C	2.131903	3.938211	-2.115278
C	-0.699476	4.199569	0.586182
H	2.762435	-3.484375	0.335373
H	-2.050622	-3.830793	-0.715145
H	2.183658	-0.876476	-0.716496
H	-0.582193	-0.550306	-0.934194
H	1.706376	-5.710461	0.103114
H	-0.711511	-5.870938	-0.416970
H	1.764009	1.597282	1.666655
H	-3.439125	0.656610	0.444785
H	4.045789	3.033596	-1.651655
H	3.657828	4.456731	-0.690384
H	-2.464327	4.554342	-0.590570
H	-1.184808	3.722690	-1.470995
H	2.548582	4.577696	-2.893924
H	1.690192	3.068934	-2.601185
H	1.341482	4.498864	-1.615871
H	0.115687	3.484664	0.687805
H	-0.262737	5.167364	0.339040
H	-1.199614	4.297527	1.549635

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	1.659061
S2	C18	1.657654
O3	C19	1.317149
O3	C21	1.442160
O4	C22	1.443009
O4	C20	1.316156
O5	C19	1.212449
O6	C20	1.214629
N7	H27	1.015732
N7	C11	1.414794
N7	C17	1.335390
N8	C12	1.403255
N8	H28	1.017473
N8	C18	1.338153
N9	C19	1.374103
N9	C17	1.378834
N9	H31	1.012112
N10	H32	1.011957
N10	C18	1.382511
N10	C20	1.373633
C11	C13	1.385682
C11	C12	1.399408
C12	C14	1.388072
C13	H25	1.082022
C13	C15	1.386580
C14	H26	1.079383
C14	C16	1.387081
C15	H29	1.081432
C15	C16	1.386733
C16	H30	1.081729
C21	H34	1.087639
C21	H33	1.090314
C21	C23	1.510136
C22	H36	1.090566
C22	H35	1.087775
C22	C24	1.508798
C23	H39	1.090186
C23	H37	1.090345
C23	H38	1.089430
C24	H41	1.090159
C24	H42	1.089943
C24	H40	1.088994

Solvation input


CPCM Dielectric	-0.04552935Eh
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	-1860.85596350	Eh
Nuclear Repulsion	2546.39203272	Eh
Electronic Energy	-4407.24799622	Eh
One Electron Energy	-7617.95224846	Eh
Two Electron Energy	3210.70425224	Eh
Potential Energy	-3715.95238497	Eh
Kinetic Energy	1855.09642147	Eh
Virial Ratio	2.00310471
Dispersion correction	-0.025798942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.68607	-6.82916	1.85692
y	21.88733	-18.58503	3.30230
z	-9.68018	7.59601	-2.08417
μ [Debye]			10.99077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8559635	Eh
Final Single Point Energy	-1860.88176244
CPCM Dielectric	-0.04552935	Eh
Nuclear Repulsion	2546.39203272	Eh
Dispersion correction	-0.025798942	Eh

Report data

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