Dicloromezotiaz_CONF23_water

Title:	Dicloromezotiaz_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352944
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_CONF23_water
Cl	5.768596	1.434586	-0.480821
Cl	3.236216	-1.863911	2.914877
Cl	-2.589673	-3.692772	3.178857
S	-2.899866	-0.870775	2.328592
O	-0.507140	1.178705	1.281081
O	1.396629	0.203449	-2.893954
N	-1.694980	1.293089	-0.630361
N	-0.675490	1.175527	-2.716173
N	-2.361846	-2.774544	0.711615
C	-1.745842	1.543687	-1.964483
C	0.646364	0.760495	-0.730635
C	-2.895737	0.893912	0.116211
C	-2.819365	2.218880	-2.584830
C	-0.478098	1.095406	0.057461
C	0.562505	0.642133	-2.115897
C	-0.659575	1.334363	-4.062943
C	1.924691	0.434430	-0.073855
C	-2.786670	2.353667	-3.955450
C	-2.732124	-0.492672	0.658267
C	-1.714556	1.886862	-4.712795
C	-3.931005	2.883309	-1.826121
C	1.975213	-0.467805	0.988668
C	3.108282	1.024177	-0.517820
C	-2.446412	-1.628840	-0.027424
C	4.307330	0.703356	0.092492
C	3.189881	-0.752155	1.587540
C	4.376125	-0.182592	1.155074
C	-2.586573	-2.515551	1.949205
H	-3.739321	0.876625	-0.564563
H	-3.128645	1.611563	0.899662
H	0.237534	1.011079	-4.563870
H	-3.596797	2.878559	-4.444908
H	-1.684659	2.004286	-5.785093
H	-4.792304	2.229729	-1.686298
H	-4.276269	3.746156	-2.392794
H	-3.615545	3.243150	-0.848753
H	1.075331	-0.955969	1.335920
H	3.089417	1.738766	-1.329422
H	-2.281482	-1.672998	-1.094782
H	5.318618	-0.419872	1.628135

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	1.731671
Cl2	C26	1.732043
Cl3	C28	1.702323
S4	C19	1.720780
S4	C28	1.716792
O5	C14	1.226796
O6	C15	1.222121
N7	C10	1.358406
N7	C12	1.469193
N7	C14	1.411729
N8	C16	1.356197
N8	C15	1.475626
N8	C10	1.358762
N9	C28	1.284215
N9	C24	1.366004
C10	C13	1.411796
C11	C14	1.413391
C11	C17	1.473702
C11	C15	1.392836
C12	C19	1.497735
C12	H29	1.084152
C12	H30	1.087688
C13	C18	1.377620
C13	C21	1.500949
C16	H31	1.077147
C16	C20	1.356668
C17	C22	1.394825
C17	C23	1.394917
C18	C20	1.393164
C18	H32	1.082306
C19	C24	1.357454
C20	H33	1.079122
C21	H35	1.088499
C21	H36	1.088232
C21	H34	1.090208
C22	C26	1.383807
C22	H37	1.081053
C23	C25	1.383157
C23	H38	1.081523
C24	H39	1.080928
C25	C27	1.385178
C26	C27	1.385137
C27	H40	1.080917

Solvation input


CPCM Dielectric	-0.06374379Eh
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	-2824.89176950	Eh
Nuclear Repulsion	3193.20120111	Eh
Electronic Energy	-6018.09297061	Eh
One Electron Energy	-10234.93381633	Eh
Two Electron Energy	4216.84084572	Eh
Potential Energy	-5642.83201795	Eh
Kinetic Energy	2817.94024845	Eh
Virial Ratio	2.00246688
Dispersion correction	-0.023981692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.99200	19.62786	-5.36414
y	20.84230	-17.60318	3.23912
z	-25.32356	21.46216	-3.86141
μ [Debye]			18.70880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.8917695	Eh
Final Single Point Energy	-2824.91575119
CPCM Dielectric	-0.06374379	Eh
Nuclear Repulsion	3193.20120111	Eh
Dispersion correction	-0.023981692	Eh

Report data

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