Dicloromezotiaz_CONF9_gas

Title:	Dicloromezotiaz_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352969
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_CONF9_gas
Cl	6.172679	1.687316	-0.670290
Cl	4.546219	-2.853152	1.686874
Cl	-5.116465	-3.330891	-0.835800
S	-4.034322	-0.736260	0.111201
O	0.513975	0.127153	2.138894
O	1.345568	1.052702	-2.379712
N	-1.097918	1.031655	0.818597
N	-0.678782	1.542511	-1.404938
N	-3.115076	-3.002257	0.857392
C	-1.497612	1.628941	-0.324178
C	1.142025	0.643712	-0.061045
C	-2.067325	0.473985	1.769580
C	-2.706341	2.365847	-0.462123
C	0.252765	0.563245	1.035572
C	0.738595	1.030993	-1.333888
C	-1.053605	1.969966	-2.629907
C	2.544796	0.224863	0.126601
C	-3.073864	2.768816	-1.725789
C	-2.718946	-0.754234	1.233353
C	-2.269235	2.537590	-2.838614
C	-3.545756	2.843692	0.690926
C	2.854276	-0.983893	0.746019
C	3.581345	1.044067	-0.315242
C	-2.382255	-2.045525	1.491643
C	4.894962	0.653231	-0.129610
C	4.177211	-1.348189	0.917228
C	5.218528	-0.542808	0.487996
C	-4.004292	-2.461614	0.112860
H	-2.789336	1.211450	2.093634
H	-1.490119	0.205348	2.650207
H	-0.307755	1.827800	-3.396710
H	-3.998267	3.319956	-1.843653
H	-2.560222	2.853256	-3.828484
H	-2.936487	3.178326	1.529240
H	-4.257804	2.100728	1.054104
H	-4.132165	3.702244	0.367986
H	2.070546	-1.640496	1.091782
H	3.366417	1.987000	-0.796841
H	-1.581791	-2.338836	2.156278
H	6.248133	-0.837169	0.630295

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	1.730384
Cl2	C26	1.730155
Cl3	C28	1.700743
S4	C28	1.725616
S4	C19	1.729093
O5	C14	1.214795
O6	C15	1.209395
N7	C14	1.445970
N7	C10	1.349978
N7	C12	1.468031
N8	C15	1.508528
N8	C16	1.350466
N8	C10	1.358674
N9	C24	1.361851
N9	C28	1.279581
C10	C13	1.422352
C11	C15	1.390278
C11	C17	1.475944
C11	C14	1.414152
C12	H29	1.081742
C12	H30	1.086663
C12	C19	1.490192
C13	C21	1.504153
C13	C18	1.376339
C16	H31	1.079115
C16	C20	1.357760
C17	C22	1.393035
C17	C23	1.393110
C18	H32	1.082667
C18	C20	1.392578
C19	C24	1.359230
C20	H33	1.078963
C21	H34	1.089017
C21	H36	1.088704
C21	H35	1.091286
C22	C26	1.382816
C22	H37	1.079311
C23	C25	1.383041
C23	H38	1.080395
C24	H39	1.080978
C25	C27	1.384428
C26	C27	1.384637
C27	H40	1.080270

Total SCF energy

	Value	Units
Total Energy	-2824.86037916	Eh
Nuclear Repulsion	3159.81981446	Eh
Electronic Energy	-5984.68019362	Eh
One Electron Energy	-10166.75100274	Eh
Two Electron Energy	4182.07080912	Eh
Potential Energy	-5642.85878981	Eh
Kinetic Energy	2817.99841065	Eh
Virial Ratio	2.00243505
Dispersion correction	-0.023643867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.31177	15.38826	-3.92351
y	21.11101	-18.68490	2.42610
z	1.40038	-2.07850	-0.67813
μ [Debye]			11.85137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86037916	Eh
Final Single Point Energy	-2824.88402302
Nuclear Repulsion	3159.81981446	Eh
Dispersion correction	-0.023643867	Eh

Report data

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