Dicloromezotiaz_CONF23_gas

Title:	Dicloromezotiaz_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352976
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_CONF23_gas
Cl	5.873759	1.744655	-0.469315
Cl	3.548139	-1.613820	3.013015
Cl	-2.478646	-4.225926	2.194433
S	-1.917460	-1.352172	1.732559
O	-0.424271	0.996999	1.337964
O	1.586947	0.389770	-2.862301
N	-1.586912	1.240167	-0.570908
N	-0.591146	1.087347	-2.650634
N	-3.751910	-2.657943	0.498627
C	-1.662948	1.448900	-1.900098
C	0.796757	0.788837	-0.667993
C	-2.771038	0.939783	0.247463
C	-2.758901	2.074037	-2.553555
C	-0.353900	1.014002	0.121051
C	0.737617	0.694168	-2.057722
C	-0.616230	1.120881	-4.001120
C	2.094273	0.546961	-0.009415
C	-2.767427	2.079639	-3.929293
C	-2.880678	-0.512591	0.571089
C	-1.711562	1.557477	-4.674782
C	-3.832509	2.844592	-1.833625
C	2.199859	-0.320628	1.076063
C	3.241837	1.183217	-0.479314
C	-3.784146	-1.379103	0.039069
C	4.459896	0.948294	0.130711
C	3.431569	-0.531600	1.668567
C	4.579944	0.093601	1.213064
C	-2.831062	-2.769819	1.385860
H	-3.666093	1.193388	-0.304356
H	-2.751735	1.555394	1.143624
H	0.296317	0.788258	-4.471310
H	-3.599135	2.548376	-4.440330
H	-1.720191	1.559965	-5.753722
H	-4.713809	2.245902	-1.597853
H	-4.170702	3.660522	-2.470643
H	-3.469579	3.293252	-0.910643
H	1.331011	-0.835388	1.456635
H	3.189152	1.861252	-1.318290
H	-4.519129	-1.110093	-0.708176
H	5.536161	-0.081035	1.684351

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	1.730096
Cl2	C26	1.729835
Cl3	C28	1.702420
S4	C19	1.726759
S4	C28	1.721799
O5	C14	1.219065
O6	C15	1.208870
N7	C14	1.431879
N7	C10	1.347626
N7	C12	1.470414
N8	C16	1.351135
N8	C15	1.507231
N8	C10	1.357492
N9	C28	1.283612
N9	C24	1.359288
C10	C13	1.420885
C11	C14	1.413259
C11	C17	1.475051
C11	C15	1.394205
C12	H30	1.087407
C12	H29	1.081639
C12	C19	1.492027
C13	C21	1.504888
C13	C18	1.375776
C16	H31	1.079101
C16	C20	1.358009
C17	C22	1.393600
C17	C23	1.393747
C18	H32	1.082872
C18	C20	1.394008
C19	C24	1.360200
C20	H33	1.078977
C21	H36	1.088536
C21	H35	1.088994
C21	H34	1.091196
C22	C26	1.382997
C22	H37	1.079217
C23	C25	1.382385
C23	H38	1.079994
C24	H39	1.082100
C25	C27	1.384341
C26	C27	1.384603
C27	H40	1.080259

Total SCF energy

	Value	Units
Total Energy	-2824.86134576	Eh
Nuclear Repulsion	3187.13061700	Eh
Electronic Energy	-6011.99196277	Eh
One Electron Energy	-10221.82963815	Eh
Two Electron Energy	4209.83767538	Eh
Potential Energy	-5642.86292409	Eh
Kinetic Energy	2818.00157832	Eh
Virial Ratio	2.00243427
Dispersion correction	-0.023095917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.18679	23.83330	-3.35349
y	21.39796	-19.31951	2.07845
z	-22.32614	19.83107	-2.49507
μ [Debye]			11.86538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86134576	Eh
Final Single Point Energy	-2824.88444168
Nuclear Repulsion	3187.130617	Eh
Dispersion correction	-0.023095917	Eh

Report data

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