thiophanate_CONF194_water

Title:	thiophanate_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396474
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_CONF194_water
S	-0.608400	-0.872051	-2.630686
S	0.608304	-0.870644	2.631625
O	1.710512	2.771603	-0.660594
O	-1.711728	2.771113	0.659213
O	2.588697	0.857523	0.125230
O	-2.589132	0.856237	-0.125549
N	1.183454	-1.296382	-0.722916
N	-1.183058	-1.296638	0.723777
N	1.005879	0.870926	-1.531787
N	-1.006360	0.871194	1.531482
C	0.589538	-2.533061	-0.377036
C	-0.588497	-2.533186	0.378524
C	1.184389	-3.730469	-0.727816
C	-1.182715	-3.730734	0.729895
C	0.594575	-4.932777	-0.355715
C	-0.592256	-4.932915	0.358407
C	0.590223	-0.441736	-1.561472
C	-0.590282	-0.441315	1.561973
C	1.839162	1.463137	-0.608564
C	-1.839825	1.462567	0.607888
C	2.453432	3.566113	0.288147
C	-2.455112	3.564810	-0.289848
C	1.807888	3.565129	1.653415
C	-1.809795	3.563349	-1.655229
H	2.101873	-3.724000	-1.300832
H	-2.100208	-3.724464	1.302897
H	1.908917	-0.938271	-0.106823
H	-1.908554	-0.939139	0.107365
H	1.061417	-5.867305	-0.635646
H	-1.058603	-5.867551	0.638802
H	0.467682	1.486899	-2.128582
H	-0.468434	1.487679	2.127999
H	2.445159	4.565017	-0.141772
H	3.488803	3.226511	0.326982
H	-2.447169	4.563950	0.139529
H	-3.490353	3.224780	-0.328332
H	1.817457	2.581060	2.122085
H	2.364090	4.243819	2.300422
H	0.779719	3.922154	1.606778
H	-0.781693	3.920611	-1.608933
H	-1.819224	2.579070	-2.123456
H	-2.366251	4.241631	-2.302444

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	1.662855
S2	C18	1.662855
O3	C19	1.315804
O3	C21	1.443359
O4	C22	1.443361
O4	C20	1.315802
O5	C19	1.211208
O6	C20	1.211209
N7	C11	1.414830
N7	C17	1.336233
N7	H27	1.016912
N8	C18	1.336239
N8	H28	1.016914
N8	C12	1.414833
N9	H31	1.012543
N9	C19	1.377467
N9	C17	1.377219
N10	H32	1.012547
N10	C20	1.377466
N10	C18	1.377218
C11	C13	1.382274
C11	C12	1.399513
C12	C14	1.382273
C13	H25	1.081742
C13	C15	1.389922
C14	H26	1.081741
C14	C16	1.389922
C15	H29	1.081501
C15	C16	1.385113
C16	H30	1.081501
C21	H34	1.090335
C21	H33	1.087524
C21	C23	1.510194
C22	H35	1.087524
C22	H36	1.090333
C22	C24	1.510199
C23	H37	1.090016
C23	H39	1.089391
C23	H38	1.090229
C24	H41	1.090014
C24	H40	1.089391
C24	H42	1.090228

Solvation input


CPCM Dielectric	-0.04641190Eh
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	-1860.85286014	Eh
Nuclear Repulsion	2616.89741721	Eh
Electronic Energy	-4477.75027735	Eh
One Electron Energy	-7758.43839476	Eh
Two Electron Energy	3280.68811740	Eh
Potential Energy	-3715.95638069	Eh
Kinetic Energy	1855.10352055	Eh
Virial Ratio	2.00309920
Dispersion correction	-0.028658418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00381	0.00352	-0.00029
y	18.22303	-15.32634	2.89668
z	-0.00548	0.00442	-0.00106
μ [Debye]			7.36279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85286014	Eh
Final Single Point Energy	-1860.88151856
CPCM Dielectric	-0.0464119	Eh
Nuclear Repulsion	2616.89741721	Eh
Dispersion correction	-0.028658418	Eh

Report data

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