thiophanate_CONF91_water

Title:	thiophanate_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396462
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_CONF91_water
S	2.272763	-1.206996	2.312606
S	-3.211825	-1.723682	-1.715824
O	2.520534	2.906718	-0.067979
O	-2.909518	2.585119	0.278352
O	1.375376	1.416888	-1.305545
O	-1.246852	1.293754	1.067351
N	1.303589	-1.027899	-0.155653
N	-1.396185	-1.225929	0.182840
N	2.336609	0.853495	0.699919
N	-2.865301	0.468234	-0.332436
C	0.720629	-2.314540	-0.092089
C	-0.665505	-2.417168	0.029258
C	1.500574	-3.456834	-0.190831
C	-1.262064	-3.672035	0.057030
C	0.901878	-4.705242	-0.172319
C	-0.477973	-4.809115	-0.047071
C	1.935447	-0.454122	0.870817
C	-2.430254	-0.823855	-0.561500
C	2.018393	1.716226	-0.321401
C	-2.247798	1.454937	0.398502
C	2.382922	3.939088	-1.066998
C	-2.390154	3.755906	0.945878
C	3.425939	3.810299	-2.150972
C	-1.236354	4.373394	0.192714
H	2.573273	-3.360179	-0.290171
H	-2.332605	-3.756758	0.171998
H	1.081155	-0.444142	-0.958232
H	-0.982797	-0.516506	0.784708
H	1.510812	-5.595293	-0.253615
H	-0.948656	-5.782690	-0.021571
H	2.847975	1.237206	1.484216
H	-3.675278	0.736403	-0.876692
H	2.513980	4.864346	-0.510088
H	1.371861	3.934311	-1.474768
H	-2.118097	3.507560	1.972067
H	-3.238469	4.435801	0.979201
H	3.299847	2.902452	-2.740143
H	3.334494	4.659802	-2.828201
H	4.433828	3.821594	-1.736267
H	-0.355207	3.734368	0.187593
H	-1.510848	4.602632	-0.836822
H	-0.962228	5.309295	0.680253

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	1.661131
S2	C18	1.659218
O3	C21	1.443178
O3	C19	1.316677
O4	C20	1.315150
O4	C22	1.444324
O5	C19	1.213101
O6	C20	1.214591
N7	C11	1.413976
N7	C17	1.334955
N7	H27	1.017046
N8	C12	1.405892
N8	H28	1.018045
N8	C18	1.336041
N9	H31	1.011855
N9	C17	1.378405
N9	C19	1.374286
N10	H32	1.012024
N10	C18	1.382472
N10	C20	1.374468
C11	C13	1.386687
C11	C12	1.395215
C12	C14	1.389728
C13	H25	1.081616
C13	C15	1.384667
C14	H26	1.080025
C14	C16	1.385131
C15	H29	1.081481
C15	C16	1.389412
C16	H30	1.081684
C21	H34	1.090203
C21	H33	1.087854
C21	C23	1.509792
C22	H35	1.090300
C22	H36	1.087661
C22	C24	1.509901
C23	H39	1.089930
C23	H38	1.090255
C23	H37	1.089591
C24	H42	1.090298
C24	H41	1.089881
C24	H40	1.088485

Solvation input


CPCM Dielectric	-0.04382124Eh
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	-1860.85653728	Eh
Nuclear Repulsion	2480.51033131	Eh
Electronic Energy	-4341.36686859	Eh
One Electron Energy	-7485.63069758	Eh
Two Electron Energy	3144.26382899	Eh
Potential Energy	-3715.93777318	Eh
Kinetic Energy	1855.08123590	Eh
Virial Ratio	2.00311323
Dispersion correction	-0.023209612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89392	-6.36918	0.52473
y	22.74181	-19.09733	3.64447
z	-5.55537	5.12029	-0.43508
μ [Debye]			9.42415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85653728	Eh
Final Single Point Energy	-1860.87974689
CPCM Dielectric	-0.04382124	Eh
Nuclear Repulsion	2480.51033131	Eh
Dispersion correction	-0.023209612	Eh

Report data

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