Dicloromezotiaz_CONF15_water

Title:	Dicloromezotiaz_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352951
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_CONF15_water
Cl	3.540558	-0.593776	3.639139
Cl	5.963239	-0.013229	-1.117132
Cl	-3.486646	-3.010712	2.519603
S	-3.247685	-0.804477	0.557181
O	0.165778	2.060648	0.901175
O	1.083057	-1.294953	-2.233356
N	-1.294883	1.567675	-0.751959
N	-0.750460	0.068373	-2.456626
N	-2.584942	-0.577903	3.015879
C	-1.549828	1.066079	-1.993577
C	0.831601	0.438848	-0.660984
C	-2.411343	1.859618	0.166407
C	-2.566365	1.570653	-2.830077
C	-0.048195	1.397170	-0.109184
C	0.482004	-0.343081	-1.757596
C	-1.004148	-0.560458	-3.629177
C	2.132172	0.190436	-0.011944
C	-2.816624	0.903283	-4.011089
C	-2.619032	0.712844	1.096472
C	-2.059049	-0.196097	-4.403180
C	-3.316736	2.839536	-2.551521
C	3.302778	0.205486	-0.769855
C	2.216023	-0.063852	1.356639
C	-2.328416	0.624044	2.418432
C	3.452294	-0.286903	1.936922
C	4.520637	-0.033433	-0.158957
C	4.625218	-0.279111	1.200083
C	-3.056051	-1.404640	2.154899
H	-3.316536	2.049088	-0.396335
H	-2.201752	2.762747	0.732604
H	-0.314411	-1.340926	-3.903537
H	-3.595128	1.276303	-4.664133
H	-2.252561	-0.717960	-5.327735
H	-3.547708	3.323363	-3.499126
H	-2.741129	3.545627	-1.956204
H	-4.268244	2.662565	-2.048465
H	3.262765	0.416862	-1.829655
H	1.322291	-0.104494	1.963005
H	-1.921252	1.432471	3.007337
H	5.583830	-0.457850	1.666800

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	1.731908
Cl2	C26	1.731938
Cl3	C28	1.702319
S4	C19	1.728671
S4	C28	1.717446
O5	C14	1.227523
O6	C15	1.222159
N7	C14	1.412962
N7	C12	1.474825
N7	C10	1.363162
N8	C15	1.475434
N8	C16	1.354497
N8	C10	1.359714
N9	C24	1.366538
N9	C28	1.283248
C10	C13	1.409849
C11	C17	1.474600
C11	C14	1.413119
C11	C15	1.391470
C12	H30	1.086347
C12	H29	1.082567
C12	C19	1.491055
C13	C21	1.500238
C13	C18	1.379421
C16	H31	1.077098
C16	C20	1.358181
C17	C23	1.394530
C17	C22	1.394623
C18	H32	1.082441
C18	C20	1.391507
C19	C24	1.356437
C20	H33	1.079162
C21	H35	1.088251
C21	H34	1.088757
C21	H36	1.090757
C22	H37	1.081414
C22	C26	1.383278
C23	H38	1.080781
C23	C25	1.383780
C24	H39	1.079882
C25	C27	1.385187
C26	C27	1.385022
C27	H40	1.081069

Solvation input


CPCM Dielectric	-0.06155566Eh
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	-2824.89284524	Eh
Nuclear Repulsion	3210.24246562	Eh
Electronic Energy	-6035.13531086	Eh
One Electron Energy	-10268.78977893	Eh
Two Electron Energy	4233.65446807	Eh
Potential Energy	-5642.83591027	Eh
Kinetic Energy	2817.94306503	Eh
Virial Ratio	2.00246626
Dispersion correction	-0.024323477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49280	16.17711	-5.31568
y	18.95782	-17.13591	1.82190
z	-22.14038	17.38484	-4.75554
μ [Debye]			18.71133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89284524	Eh
Final Single Point Energy	-2824.91716871
CPCM Dielectric	-0.06155566	Eh
Nuclear Repulsion	3210.24246562	Eh
Dispersion correction	-0.024323477	Eh

Report data

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