Dicloromezotiaz_CONF16_water

Title:	Dicloromezotiaz_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352950
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_water
Cl	5.900053	1.290446	-0.479247
Cl	3.525596	-2.397550	2.617366
Cl	-2.818047	-4.286967	0.110943
S	-3.036062	-1.345491	-0.154762
O	-0.040560	1.216235	1.941492
O	1.151444	0.488683	-2.528338
N	-1.503868	1.599388	0.259773
N	-0.842699	1.489641	-1.978203
N	-2.221626	-2.509011	1.971683
C	-1.746944	1.897269	-1.047973
C	0.740277	0.891745	-0.247955
C	-2.602049	1.128395	1.124967
C	-2.862892	2.651797	-1.464079
C	-0.218102	1.243729	0.727095
C	0.453861	0.889751	-1.608222
C	-1.056844	1.665791	-3.304335
C	2.064421	0.413092	0.191245
C	-3.070738	2.798933	-2.819456
C	-2.584670	-0.361216	1.192607
C	-2.182680	2.276678	-3.755152
C	-3.770310	3.380474	-0.517408
C	2.165619	-0.647136	1.090713
C	3.227364	1.009415	-0.291563
C	-2.177337	-1.163753	2.207669
C	4.461103	0.543828	0.129641
C	3.414260	-1.081797	1.497328
C	4.582446	-0.501028	1.030662
C	-2.638971	-2.731396	0.778409
H	-3.552903	1.474087	0.739966
H	-2.498450	1.547629	2.121811
H	-0.279988	1.307211	-3.958645
H	-3.923287	3.375313	-3.154894
H	-2.340302	2.397422	-4.815902
H	-4.117735	4.292992	-0.999015
H	-3.270090	3.668364	0.405256
H	-4.658719	2.802015	-0.260188
H	1.274572	-1.139216	1.456856
H	3.166457	1.840795	-0.980765
H	-1.841521	-0.805113	3.169219
H	5.551808	-0.850617	1.356873

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	1.731693
Cl2	C26	1.731498
Cl3	C28	1.702169
S4	C19	1.728570
S4	C28	1.717330
O5	C14	1.227614
O6	C15	1.222330
N7	C14	1.413534
N7	C10	1.363092
N7	C12	1.475262
N8	C15	1.475744
N8	C16	1.354811
N8	C10	1.359834
N9	C24	1.366517
N9	C28	1.283563
C10	C13	1.409892
C11	C15	1.390095
C11	C14	1.411774
C11	C17	1.474911
C12	C19	1.491247
C12	H29	1.082521
C12	H30	1.086365
C13	C21	1.500188
C13	C18	1.379092
C16	H31	1.077129
C16	C20	1.357912
C17	C22	1.394047
C17	C23	1.393248
C18	H32	1.082392
C18	C20	1.391734
C19	C24	1.356590
C20	H33	1.079173
C21	H35	1.088306
C21	H34	1.088733
C21	H36	1.090893
C22	C26	1.383246
C22	H37	1.081743
C23	H38	1.081620
C23	C25	1.384303
C24	H39	1.079802
C25	C27	1.385022
C26	C27	1.385543
C27	H40	1.080874

Solvation input


CPCM Dielectric	-0.06202093Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2824.89268991	Eh
Nuclear Repulsion	3221.54147803	Eh
Electronic Energy	-6046.43416795	Eh
One Electron Energy	-10291.45950476	Eh
Two Electron Energy	4245.02533681	Eh
Potential Energy	-5642.84075474	Eh
Kinetic Energy	2817.94806483	Eh
Virial Ratio	2.00246443
Dispersion correction	-0.024640272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.71529	19.01133	-5.70396
y	26.10074	-22.49748	3.60326
z	-7.68304	4.72277	-2.96028
μ [Debye]			18.72702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89268991	Eh
Final Single Point Energy	-2824.91733019
CPCM Dielectric	-0.06202093	Eh
Nuclear Repulsion	3221.54147803	Eh
Dispersion correction	-0.024640272	Eh

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