Dicloromezotiaz_CONF19_gas

Title:	Dicloromezotiaz_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352979
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_CONF19_gas
Cl	3.287089	-0.754814	3.469372
Cl	5.916617	0.541059	-1.025695
Cl	-2.975945	-2.003385	4.126917
S	-2.062324	0.112410	2.267750
O	-0.292085	1.609650	0.766261
O	1.342825	-1.100517	-2.705487
N	-1.537579	1.132711	-1.043879
N	-0.696645	-0.048499	-2.842783
N	-4.121697	-1.360332	1.838187
C	-1.662185	0.758626	-2.332450
C	0.747371	0.327112	-0.915451
C	-2.695674	1.436011	-0.189662
C	-2.695483	1.201025	-3.202629
C	-0.304146	1.060571	-0.322022
C	0.594231	-0.350333	-2.123791
C	-0.793375	-0.591933	-4.076341
C	2.027956	0.189405	-0.195750
C	-2.779709	0.619993	-4.446499
C	-2.964771	0.369816	0.819272
C	-1.851083	-0.323025	-4.884342
C	-3.607042	2.359505	-2.898961
C	3.231681	0.406844	-0.862562
C	2.054709	-0.169368	1.150072
C	-4.005692	-0.505872	0.787276
C	3.267850	-0.302933	1.800176
C	4.429554	0.264957	-0.185998
C	4.472370	-0.089352	1.151241
C	-3.177208	-1.132122	2.678010
H	-3.584733	1.493965	-0.803327
H	-2.553721	2.407627	0.278811
H	0.034303	-1.228951	-4.347767
H	-3.563578	0.946391	-5.118502
H	-1.919085	-0.779385	-5.859741
H	-3.131434	3.102829	-2.261811
H	-4.547496	2.063037	-2.431889
H	-3.865570	2.860129	-3.830721
H	3.237067	0.687341	-1.905560
H	1.137469	-0.353031	1.689203
H	-4.738246	-0.551522	-0.007912
H	5.413643	-0.196794	1.670175

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	1.729388
Cl2	C26	1.729936
Cl3	C28	1.702627
S4	C19	1.725908
S4	C28	1.720506
O5	C14	1.219013
O6	C15	1.208941
N7	C14	1.430957
N7	C10	1.347546
N7	C12	1.470667
N8	C15	1.508116
N8	C16	1.351422
N8	C10	1.357998
N9	C28	1.284306
N9	C24	1.359402
C10	C13	1.421490
C11	C17	1.475409
C11	C14	1.412731
C11	C15	1.393725
C12	H30	1.087959
C12	H29	1.081836
C12	C19	1.492358
C13	C21	1.505068
C13	C18	1.375465
C16	H31	1.079127
C16	C20	1.357911
C17	C22	1.393152
C17	C23	1.393080
C18	C20	1.394036
C18	H32	1.082855
C19	C24	1.360650
C20	H33	1.079024
C21	H35	1.091102
C21	H36	1.088870
C21	H34	1.088436
C22	C26	1.383029
C22	H37	1.080071
C23	C25	1.382818
C23	H38	1.079687
C24	H39	1.082148
C25	C27	1.384775
C26	C27	1.384043
C27	H40	1.080200

Total SCF energy

	Value	Units
Total Energy	-2824.86092939	Eh
Nuclear Repulsion	3185.10709142	Eh
Electronic Energy	-6009.96802081	Eh
One Electron Energy	-10217.81231743	Eh
Two Electron Energy	4207.84429662	Eh
Potential Energy	-5642.85983450	Eh
Kinetic Energy	2817.99890511	Eh
Virial Ratio	2.00243507
Dispersion correction	-0.023049319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.21244	22.07086	-3.14158
y	12.68450	-11.41946	1.26503
z	-30.49407	27.25199	-3.24208
μ [Debye]			11.91691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86092939	Eh
Final Single Point Energy	-2824.88397871
Nuclear Repulsion	3185.10709142	Eh
Dispersion correction	-0.023049319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License