Dicloromezotiaz_CONF2_gas

Title:	Dicloromezotiaz_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352978
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_CONF2_gas
Cl	3.539153	0.793820	3.461448
Cl	6.150004	-0.520007	-1.038862
Cl	-4.123965	-0.431499	4.398511
S	-2.339296	-0.809065	2.064033
O	-0.119484	-1.142047	0.592031
O	1.843106	1.245503	-2.932705
N	-1.347313	-0.440285	-1.156085
N	-0.406218	0.778452	-2.884842
N	-4.893739	-1.068684	1.957320
C	-1.522763	0.297257	-2.275499
C	1.012254	0.152495	-1.008078
C	-2.302590	-1.470185	-0.713518
C	-2.784584	0.626264	-2.841875
C	-0.107601	-0.498586	-0.444231
C	0.967322	0.738796	-2.269741
C	-0.451023	1.392887	-4.089340
C	2.289237	0.136775	-0.271392
C	-2.797857	1.233608	-4.076239
C	-3.060313	-1.190140	0.541682
C	-1.625108	1.588582	-4.739680
C	-4.094863	0.466875	-2.125360
C	3.485755	-0.160194	-0.922016
C	2.318073	0.431242	1.091488
C	-4.407400	-1.294976	0.707794
C	3.521265	0.423632	1.771870
C	4.673923	-0.154726	-0.214049
C	4.717920	0.133649	1.138627
C	-3.918898	-0.792690	2.745974
H	-1.725313	-2.387530	-0.593354
H	-3.009254	-1.663862	-1.515935
H	0.510474	1.711735	-4.460312
H	-3.755043	1.479477	-4.518440
H	-1.638548	2.064341	-5.708019
H	-4.002093	0.640877	-1.056568
H	-4.551886	-0.512321	-2.269531
H	-4.801048	1.201228	-2.508964
H	3.497378	-0.396139	-1.974916
H	1.409267	0.670559	1.622592
H	-5.102826	-1.547576	-0.081400
H	5.652207	0.133698	1.680767

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	1.729749
Cl2	C26	1.729902
Cl3	C28	1.703934
S4	C19	1.727031
S4	C28	1.720597
O5	C14	1.219845
O6	C15	1.209657
N7	C14	1.430741
N7	C12	1.472791
N7	C10	1.351976
N8	C15	1.505501
N8	C16	1.352905
N8	C10	1.359971
N9	C28	1.283925
N9	C24	1.359797
C10	C13	1.421696
C11	C15	1.391963
C11	C17	1.474327
C11	C14	1.412765
C12	C19	1.492681
C12	H30	1.086627
C12	H29	1.090509
C13	C21	1.501875
C13	C18	1.375753
C16	H31	1.078777
C16	C20	1.356361
C17	C22	1.393972
C17	C23	1.394627
C18	H32	1.082681
C18	C20	1.393377
C19	C24	1.361333
C20	H33	1.078985
C21	H34	1.086830
C21	H36	1.088634
C21	H35	1.090174
C22	H37	1.079075
C22	C26	1.383109
C23	C25	1.382262
C23	H38	1.079478
C24	H39	1.081782
C25	C27	1.384583
C26	C27	1.383773
C27	H40	1.080189

Total SCF energy

	Value	Units
Total Energy	-2824.86308972	Eh
Nuclear Repulsion	3145.47552866	Eh
Electronic Energy	-5970.33861838	Eh
One Electron Energy	-10138.37972395	Eh
Two Electron Energy	4168.04110557	Eh
Potential Energy	-5642.85747254	Eh
Kinetic Energy	2817.99438282	Eh
Virial Ratio	2.00243745
Dispersion correction	-0.022786542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.68706	20.75670	-2.93036
y	1.76422	-1.34331	0.42091
z	-29.38231	26.20715	-3.17517
μ [Debye]			11.03441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86308972	Eh
Final Single Point Energy	-2824.88587626
Nuclear Repulsion	3145.47552866	Eh
Dispersion correction	-0.022786542	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License