Dicloromezotiaz_CONF4_gas

Title:	Dicloromezotiaz_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352972
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12Cl3N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Dicloromezotiaz_CONF4_gas
Cl	4.661822	-0.773860	3.263040
Cl	6.126998	0.835543	-1.641556
Cl	-4.978568	1.639338	2.812281
S	-2.708158	0.251677	1.501289
O	0.699812	-2.177082	0.489123
O	1.177753	2.077572	-1.437396
N	-0.993529	-1.209044	-0.667590
N	-0.725388	0.826708	-1.737740
N	-5.091777	-0.681393	1.559912
C	-1.443248	-0.310640	-1.572107
C	1.166808	-0.099886	-0.511085
C	-1.925084	-2.051648	0.081699
C	-2.604896	-0.497757	-2.361967
C	0.366650	-1.221537	-0.181064
C	0.666140	1.011071	-1.185828
C	-1.182318	1.859988	-2.477079
C	2.572229	-0.062991	-0.061793
C	-3.064764	0.578426	-3.086856
C	-3.014518	-1.257278	0.718659
C	-2.379023	1.790973	-3.117317
C	-3.266645	-1.831029	-2.558518
C	3.576086	0.321739	-0.949077
C	2.920701	-0.403501	1.243832
C	-4.326567	-1.573293	0.869423
C	4.245878	-0.355079	1.636717
C	4.891968	0.361215	-0.526626
C	5.253233	0.024950	0.766483
C	-4.377226	0.310792	1.938304
H	-1.311295	-2.543716	0.835610
H	-2.349888	-2.853950	-0.518042
H	-0.518206	2.709598	-2.514916
H	-3.960141	0.457337	-3.683310
H	-2.740512	2.634688	-3.684683
H	-2.535682	-2.632724	-2.653825
H	-3.836515	-1.811783	-3.485786
H	-3.964473	-2.087223	-1.763000
H	3.335459	0.587122	-1.968033
H	2.166001	-0.702191	1.954828
H	-4.787708	-2.475861	0.491821
H	6.284997	0.057897	1.084748

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	C25	1.730119
Cl2	C26	1.730132
Cl3	C28	1.700142
S4	C28	1.726344
S4	C19	1.727226
O5	C14	1.213760
O6	C15	1.209322
N7	C14	1.444628
N7	C12	1.462604
N7	C10	1.351861
N8	C16	1.350213
N8	C15	1.508293
N8	C10	1.355108
N9	C28	1.279920
N9	C24	1.363014
C10	C13	1.417151
C11	C17	1.475951
C11	C14	1.416781
C11	C15	1.392901
C12	C19	1.491177
C12	H29	1.089610
C12	H30	1.088042
C13	C18	1.376631
C13	C21	1.501385
C16	H31	1.079034
C16	C20	1.358959
C17	C23	1.393570
C17	C22	1.393922
C18	H32	1.082645
C18	C20	1.393355
C19	C24	1.357965
C20	H33	1.079089
C21	H34	1.089085
C21	H35	1.088553
C21	H36	1.088783
C22	C26	1.382595
C22	H37	1.080093
C23	C25	1.383039
C23	H38	1.079029
C24	H39	1.081602
C25	C27	1.384375
C26	C27	1.384094
C27	H40	1.080238

Total SCF energy

	Value	Units
Total Energy	-2824.86121625	Eh
Nuclear Repulsion	3172.26576807	Eh
Electronic Energy	-5997.12698432	Eh
One Electron Energy	-10191.44172054	Eh
Two Electron Energy	4194.31473622	Eh
Potential Energy	-5642.86328377	Eh
Kinetic Energy	2818.00206753	Eh
Virial Ratio	2.00243405
Dispersion correction	-0.024017291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.33081	17.87896	-3.45184
y	-10.45913	10.27008	-0.18904
z	-21.35302	19.10405	-2.24897
μ [Debye]			10.48282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86121625	Eh
Final Single Point Energy	-2824.88523354
Nuclear Repulsion	3172.26576807	Eh
Dispersion correction	-0.024017291	Eh

Report data

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