Dicloromezotiaz_CONF6_water

Title:	Dicloromezotiaz_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352939
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_CONF6_water
Cl	4.287715	1.606455	3.039681
Cl	5.508900	-1.828612	-0.904604
Cl	-4.129167	-2.950867	3.520172
S	-2.433122	-1.072545	1.978172
O	-0.244602	0.276240	1.145568
O	1.888605	1.343570	-2.871696
N	-1.436157	0.750879	-0.705844
N	-0.397051	1.124611	-2.759463
N	-4.997791	-1.020552	1.941632
C	-1.540768	0.881913	-2.058635
C	0.969663	0.641605	-0.826818
C	-2.511277	1.173702	0.210272
C	-2.750707	0.743656	-2.776253
C	-0.206267	0.525277	-0.059554
C	0.943060	1.058646	-2.150993
C	-0.409024	1.366855	-4.094975
C	2.278415	0.404678	-0.191158
C	-2.735265	1.009302	-4.128323
C	-3.211158	0.105984	0.982211
C	-1.566482	1.356743	-4.799223
C	-4.024536	0.223043	-2.182552
C	3.177837	-0.488857	-0.771806
C	2.634248	1.056513	0.988155
C	-4.556621	-0.030874	1.110861
C	3.863155	0.795428	1.568483
C	4.402265	-0.717128	-0.170605
C	4.768854	-0.090666	1.009683
C	-3.986974	-1.636976	2.440488
H	-3.249805	1.741104	-0.347695
H	-2.064180	1.890640	0.900382
H	0.552893	1.547027	-4.544310
H	-3.656478	0.902360	-4.685796
H	-1.556269	1.556528	-5.859579
H	-4.605831	0.991297	-1.674627
H	-3.847678	-0.592647	-1.485346
H	-4.650357	-0.164275	-2.983848
H	2.912866	-1.012774	-1.680300
H	1.964208	1.772995	1.441768
H	-5.278812	0.590044	0.600625
H	5.724943	-0.285424	1.474884

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	1.732755
Cl2	C26	1.731702
Cl3	C28	1.706530
S4	C28	1.716617
S4	C19	1.728065
O5	C14	1.231182
O6	C15	1.222559
N7	C14	1.407557
N7	C10	1.363142
N7	C12	1.474426
N8	C15	1.473256
N8	C16	1.357357
N8	C10	1.363140
N9	C24	1.365384
N9	C28	1.284752
C10	C13	1.413521
C11	C15	1.388550
C11	C17	1.474120
C11	C14	1.408914
C12	H30	1.090939
C12	H29	1.085678
C12	C19	1.491893
C13	C18	1.378006
C13	C21	1.498719
C16	H31	1.076870
C16	C20	1.354908
C17	C22	1.394459
C17	C23	1.393659
C18	C20	1.391717
C18	H32	1.082056
C19	C24	1.358511
C20	H33	1.079061
C21	H35	1.087532
C21	H36	1.087999
C21	H34	1.089085
C22	C26	1.383031
C22	H37	1.081693
C23	C25	1.383892
C23	H38	1.080770
C24	H39	1.080481
C25	C27	1.384814
C26	C27	1.385612
C27	H40	1.080948

Solvation input


CPCM Dielectric	-0.05904016Eh
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	-2824.89468860	Eh
Nuclear Repulsion	3134.40754938	Eh
Electronic Energy	-5959.30223798	Eh
One Electron Energy	-10116.71911342	Eh
Two Electron Energy	4157.41687545	Eh
Potential Energy	-5642.83752412	Eh
Kinetic Energy	2817.94283552	Eh
Virial Ratio	2.00246700
Dispersion correction	-0.022815717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.91935	19.61578	-4.30357
y	12.69240	-11.02985	1.66255
z	-25.44027	21.09063	-4.34964
μ [Debye]			16.11672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.8946886	Eh
Final Single Point Energy	-2824.91750431
CPCM Dielectric	-0.05904016	Eh
Nuclear Repulsion	3134.40754938	Eh
Dispersion correction	-0.022815717	Eh

Report data

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