Dicloromezotiaz_CONF7_gas

Title:	Dicloromezotiaz_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352970
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_CONF7_gas
Cl	5.260627	-2.228012	-1.636882
Cl	5.533311	1.012395	2.630570
Cl	-5.288223	-3.115389	-0.893941
S	-4.071531	-0.587299	0.066294
O	0.555610	0.150033	2.104700
O	1.337920	0.857260	-2.462324
N	-1.052624	1.034229	0.767415
N	-0.645239	1.464200	-1.474446
N	-3.268251	-2.901495	0.797070
C	-1.443487	1.615982	-0.386578
C	1.173872	0.582549	-0.117615
C	-2.035515	0.509739	1.724137
C	-2.622456	2.396761	-0.526110
C	0.292141	0.556242	0.991249
C	0.753828	0.907080	-1.403704
C	-1.022629	1.870746	-2.705628
C	2.574166	0.167132	0.087551
C	-2.994464	2.780025	-1.794752
C	-2.754380	-0.678631	1.182633
C	-2.217052	2.483717	-2.911426
C	-3.414892	2.938983	0.630798
C	3.310222	0.701110	1.144749
C	3.188978	-0.742407	-0.770726
C	-2.484458	-1.987028	1.433705
C	4.511013	-1.095810	-0.565176
C	4.629399	0.329182	1.323077
C	5.254605	-0.571685	0.477612
C	-4.130569	-2.311376	0.058300
H	-2.715621	1.277835	2.070196
H	-1.458525	0.202602	2.592534
H	-0.296892	1.675793	-3.479948
H	-3.897455	3.365166	-1.914697
H	-2.510032	2.782450	-3.906005
H	-2.771908	3.256989	1.450462
H	-4.156008	2.240550	1.023424
H	-3.963029	3.820126	0.301308
H	2.860773	1.410773	1.823124
H	2.644031	-1.176529	-1.595085
H	-1.697005	-2.325771	2.092496
H	6.286388	-0.854703	0.626658

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	1.729843
Cl2	C26	1.730137
Cl3	C28	1.700989
S4	C19	1.729000
S4	C28	1.725106
O5	C14	1.214164
O6	C15	1.210092
N7	C14	1.444634
N7	C10	1.350152
N7	C12	1.468496
N8	C15	1.507573
N8	C16	1.350375
N8	C10	1.357827
N9	C24	1.362309
N9	C28	1.279693
C10	C13	1.420934
C11	C14	1.416941
C11	C15	1.391324
C11	C17	1.474953
C12	H29	1.082715
C12	H30	1.086906
C12	C19	1.490710
C13	C21	1.503461
C13	C18	1.376493
C16	H31	1.079015
C16	C20	1.358209
C17	C23	1.393519
C17	C22	1.394481
C18	H32	1.082668
C18	C20	1.392526
C19	C24	1.359337
C20	H33	1.079012
C21	H34	1.089222
C21	H36	1.088775
C21	H35	1.091429
C22	H37	1.079731
C22	C26	1.382157
C23	C25	1.383807
C23	H38	1.079350
C24	H39	1.081127
C25	C27	1.383851
C26	C27	1.384650
C27	H40	1.080227

Total SCF energy

	Value	Units
Total Energy	-2824.86060899	Eh
Nuclear Repulsion	3156.58600409	Eh
Electronic Energy	-5981.44661308	Eh
One Electron Energy	-10160.28371408	Eh
Two Electron Energy	4178.83710100	Eh
Potential Energy	-5642.85435296	Eh
Kinetic Energy	2817.99374397	Eh
Virial Ratio	2.00243679
Dispersion correction	-0.023516025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.55222	14.68108	-3.87114
y	20.87818	-18.39277	2.48541
z	1.24929	-1.96626	-0.71697
μ [Debye]			11.83425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86060899	Eh
Final Single Point Energy	-2824.88412501
Nuclear Repulsion	3156.58600409	Eh
Dispersion correction	-0.023516025	Eh

Report data

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