Dicloromezotiaz_CONF16_gas

Title:	Dicloromezotiaz_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352982
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_CONF16_gas
Cl	5.962574	1.293068	-0.579199
Cl	3.652008	-2.226676	2.750453
Cl	-3.426048	-4.178312	-0.033776
S	-3.386121	-1.215766	-0.142458
O	-0.046089	1.098598	1.951749
O	1.244953	0.663137	-2.544771
N	-1.482827	1.549145	0.267052
N	-0.814992	1.494358	-1.951657
N	-2.424834	-2.566422	1.804363
C	-1.735643	1.854727	-1.022936
C	0.807886	0.901218	-0.231855
C	-2.557964	1.129016	1.177288
C	-2.878711	2.577926	-1.453362
C	-0.175797	1.179766	0.747380
C	0.548594	0.948990	-1.598133
C	-1.035778	1.643982	-3.275037
C	2.141683	0.451691	0.210135
C	-3.093122	2.696296	-2.807548
C	-2.676375	-0.356971	1.178238
C	-2.189394	2.191325	-3.740287
C	-3.781843	3.331299	-0.517028
C	2.263993	-0.555784	1.164834
C	3.294800	1.017676	-0.327804
C	-2.222174	-1.250321	2.094706
C	4.537329	0.578742	0.093458
C	3.518756	-0.972402	1.567187
C	4.674837	-0.416958	1.045177
C	-3.009805	-2.689139	0.673200
H	-3.498871	1.578888	0.888423
H	-2.324194	1.481283	2.177909
H	-0.226390	1.303388	-3.902321
H	-3.964413	3.240941	-3.149485
H	-2.355841	2.284655	-4.802297
H	-4.163555	4.215840	-1.024823
H	-3.254012	3.676324	0.370530
H	-4.651240	2.754974	-0.195917
H	1.386556	-1.019757	1.589345
H	3.226522	1.799140	-1.070377
H	-1.712962	-0.976860	3.007213
H	5.650286	-0.750227	1.368165

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	1.730333
Cl2	C26	1.729473
Cl3	C28	1.700209
S4	C19	1.727862
S4	C28	1.725613
O5	C14	1.214050
O6	C15	1.209443
N7	C14	1.440654
N7	C10	1.349580
N7	C12	1.470020
N8	C16	1.349988
N8	C15	1.510554
N8	C10	1.356461
N9	C24	1.362898
N9	C28	1.279367
C10	C13	1.419467
C11	C14	1.415670
C11	C15	1.391485
C11	C17	1.475278
C12	C19	1.490698
C12	H29	1.082189
C12	H30	1.086270
C13	C21	1.503310
C13	C18	1.376155
C16	H31	1.079166
C16	C20	1.358997
C17	C22	1.393347
C17	C23	1.392622
C18	H32	1.082916
C18	C20	1.393457
C19	C24	1.358045
C20	H33	1.079018
C21	H35	1.088764
C21	H34	1.089024
C21	H36	1.091382
C22	C26	1.381987
C22	H37	1.079526
C23	H38	1.080168
C23	C25	1.383475
C24	H39	1.080161
C25	C27	1.384231
C26	C27	1.384751
C27	H40	1.080227

Total SCF energy

	Value	Units
Total Energy	-2824.85927992	Eh
Nuclear Repulsion	3199.11072162	Eh
Electronic Energy	-6023.97000154	Eh
One Electron Energy	-10245.75662448	Eh
Two Electron Energy	4221.78662295	Eh
Potential Energy	-5642.86925975	Eh
Kinetic Energy	2818.00997982	Eh
Virial Ratio	2.00243055
Dispersion correction	-0.024113624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.20236	19.22745	-3.97492
y	25.21154	-22.88494	2.32660
z	-7.29603	5.45200	-1.84403
μ [Debye]			12.61035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.85927992	Eh
Final Single Point Energy	-2824.88339355
Nuclear Repulsion	3199.11072162	Eh
Dispersion correction	-0.024113624	Eh

Report data

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