Dicloromezotiaz_CONF17_water

Title:	Dicloromezotiaz_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352949
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_CONF17_water
Cl	5.918570	1.203420	-0.666403
Cl	3.509768	-1.483557	3.306458
Cl	-3.745231	-0.146212	3.796124
S	-3.318231	-0.219659	0.865206
O	0.386848	-2.033394	-0.710608
O	0.868910	2.623673	-0.793678
N	-1.177827	-0.710126	-1.665149
N	-0.844787	1.585165	-1.919569
N	-2.533451	-2.067440	2.448718
C	-1.526849	0.460760	-2.268201
C	0.827478	0.271204	-0.766059
C	-2.207330	-1.688040	-1.270596
C	-2.518427	0.547253	-3.267999
C	0.068158	-0.890786	-1.026662
C	0.370893	1.545017	-1.083821
C	-1.198595	2.806611	-2.388253
C	2.118184	0.139721	-0.063793
C	-2.874507	1.802964	-3.712661
C	-2.492520	-1.578608	0.188847
C	-2.240915	2.951058	-3.246108
C	-3.125575	-0.646417	-3.945841
C	2.196942	-0.523125	1.160203
C	3.277641	0.673518	-0.623784
C	-2.161600	-2.435422	1.186666
C	4.485086	0.536371	0.038986
C	3.421828	-0.649550	1.791721
C	4.585292	-0.127091	1.250739
C	-3.134696	-0.934135	2.416132
H	-1.878394	-2.696154	-1.508001
H	-3.116036	-1.515990	-1.832882
H	-0.596250	3.632772	-2.049150
H	-3.635317	1.885913	-4.478060
H	-2.515744	3.933557	-3.597927
H	-2.460184	-1.507322	-3.957560
H	-3.338797	-0.386723	-4.981579
H	-4.072319	-0.949085	-3.496395
H	1.306161	-0.925049	1.623294
H	3.238203	1.178113	-1.579753
H	-1.639746	-3.369060	1.038599
H	5.535430	-0.232998	1.755287

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	1.731301
Cl2	C26	1.731395
Cl3	C28	1.702338
S4	C19	1.728005
S4	C28	1.717420
O5	C14	1.227602
O6	C15	1.222989
N7	C14	1.411659
N7	C12	1.473725
N7	C10	1.362520
N8	C16	1.355277
N8	C15	1.475793
N8	C10	1.360529
N9	C24	1.366184
N9	C28	1.283331
C10	C13	1.410781
C11	C17	1.475258
C11	C15	1.389979
C11	C14	1.412339
C12	C19	1.491068
C12	H29	1.086671
C12	H30	1.082365
C13	C21	1.500982
C13	C18	1.378886
C16	H31	1.077197
C16	C20	1.357649
C17	C23	1.393869
C17	C22	1.394179
C18	H32	1.082381
C18	C20	1.391844
C19	C24	1.356201
C20	H33	1.079172
C21	H35	1.088879
C21	H34	1.088136
C21	H36	1.090841
C22	C26	1.383887
C22	H37	1.081428
C23	C25	1.384195
C23	H38	1.081688
C24	H39	1.079785
C25	C27	1.385124
C26	C27	1.385378
C27	H40	1.080994

Solvation input


CPCM Dielectric	-0.06237166Eh
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	-2824.89314892	Eh
Nuclear Repulsion	3202.10658701	Eh
Electronic Energy	-6026.99973593	Eh
One Electron Energy	-10252.53465281	Eh
Two Electron Energy	4225.53491688	Eh
Potential Energy	-5642.83239964	Eh
Kinetic Energy	2817.93925072	Eh
Virial Ratio	2.00246772
Dispersion correction	-0.024124696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.09739	14.84363	-5.25376
y	-0.26093	1.60876	1.34783
z	-30.40979	25.44103	-4.96876
μ [Debye]			18.69686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89314892	Eh
Final Single Point Energy	-2824.91727361
CPCM Dielectric	-0.06237166	Eh
Nuclear Repulsion	3202.10658701	Eh
Dispersion correction	-0.024124696	Eh

Report data

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