tiadinil_CONF8_gas

Title:	tiadinil_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400606
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10ClN3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
tiadinil_CONF8_gas
Cl	-2.536036	2.066939	-0.405489
S	2.891199	1.311116	0.795791
O	2.465706	-1.291233	2.400760
N	0.439156	-1.636376	1.482991
N	2.462856	0.870433	-1.570384
N	3.006269	1.729828	-0.821047
C	-0.701655	-1.260695	0.752812
C	-3.002792	-0.573876	-0.723236
C	-1.042315	0.073569	0.569353
C	-1.525118	-2.248878	0.228050
C	-2.163352	0.395159	-0.177019
C	-2.658093	-1.900411	-0.485371
C	2.015772	-0.098102	0.437276
C	1.668976	-1.045188	1.525394
C	1.886403	-0.183393	-0.924497
C	-4.219060	-0.214012	-1.517687
C	1.241054	-1.252768	-1.733852
H	-0.448295	0.864351	1.005301
H	-1.270750	-3.292528	0.362586
H	0.314705	-2.351782	2.185220
H	-3.288045	-2.683334	-0.888156
H	-4.736316	-1.107921	-1.861073
H	-4.922162	0.374206	-0.927037
H	-3.962875	0.382675	-2.393763
H	1.243534	-2.209830	-1.218409
H	0.204902	-0.998673	-1.963112
H	1.770464	-1.366194	-2.677957

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.727987
S2	N6	1.674134
S2	C13	1.697292
O3	C14	1.208959
N4	C14	1.365195
N4	H20	1.010158
N4	C7	1.405613
N5	N6	1.263077
N5	C15	1.363825
C7	C10	1.389234
C7	C9	1.389232
C8	C16	1.496650
C8	C11	1.393571
C8	C12	1.391076
C9	H18	1.080855
C9	C11	1.384635
C10	H19	1.082593
C10	C12	1.383485
C12	H21	1.082610
C13	C14	1.483658
C13	C15	1.370561
C15	C17	1.488319
C16	H24	1.090493
C16	H23	1.090514
C16	H22	1.088366
C17	H25	1.087040
C17	H27	1.088336
C17	H26	1.091208

Total SCF energy

	Value	Units
Total Energy	-1523.12231427	Eh
Nuclear Repulsion	1425.59824992	Eh
Electronic Energy	-2948.72056419	Eh
One Electron Energy	-4920.54442858	Eh
Two Electron Energy	1971.82386439	Eh
Potential Energy	-3042.19214101	Eh
Kinetic Energy	1519.06982674	Eh
Virial Ratio	2.00266774
Dispersion correction	-0.014233635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00302	9.19166	-1.81135
y	-14.32516	12.95384	-1.37132
z	-7.42010	7.30727	-0.11283
μ [Debye]			5.78182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1523.12231427	Eh
Final Single Point Energy	-1523.1365479
Nuclear Repulsion	1425.59824992	Eh
Dispersion correction	-0.014233635	Eh

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