Dicloromezotiaz_CONF6_gas

Title:	Dicloromezotiaz_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352971
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_gas
Cl	4.221709	1.562484	3.098043
Cl	5.570085	-1.760466	-0.897445
Cl	-4.007079	-2.976903	3.500245
S	-2.369781	-1.038046	1.970576
O	-0.265354	0.427248	1.152353
O	1.878255	1.094056	-2.965140
N	-1.447207	0.798816	-0.722549
N	-0.413915	1.068368	-2.777917
N	-4.939670	-1.062545	1.942771
C	-1.559069	0.891079	-2.066988
C	0.978706	0.618973	-0.832126
C	-2.523720	1.198934	0.199676
C	-2.780157	0.785290	-2.785546
C	-0.199883	0.589283	-0.055062
C	0.966279	0.935958	-2.187215
C	-0.422684	1.319642	-4.106856
C	2.280204	0.381618	-0.179908
C	-2.761494	1.064319	-4.132698
C	-3.188853	0.114593	0.980294
C	-1.583571	1.378109	-4.806960
C	-4.059056	0.268519	-2.192588
C	3.209759	-0.474303	-0.767901
C	2.604565	1.008036	1.021678
C	-4.531687	-0.060697	1.119525
C	3.833574	0.771400	1.609507
C	4.430790	-0.690355	-0.156411
C	4.766719	-0.077284	1.038638
C	-3.909421	-1.652515	2.432311
H	-3.280075	1.742388	-0.360563
H	-2.081466	1.921763	0.886277
H	0.556893	1.450300	-4.539721
H	-3.689084	0.991782	-4.686332
H	-1.571569	1.596343	-5.863580
H	-4.672914	1.048448	-1.741634
H	-3.884185	-0.497721	-1.441842
H	-4.658560	-0.184622	-2.980370
H	2.983879	-0.974906	-1.697793
H	1.907798	1.679166	1.499568
H	-5.280988	0.542546	0.624331
H	5.723328	-0.254165	1.508234

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	1.729798
Cl2	C26	1.729816
Cl3	C28	1.704120
S4	C28	1.720832
S4	C19	1.726301
O5	C14	1.219997
O6	C15	1.209075
N7	C14	1.430126
N7	C10	1.352236
N7	C12	1.472913
N8	C15	1.507115
N8	C16	1.352514
N8	C10	1.359496
N9	C24	1.359369
N9	C28	1.284183
C10	C13	1.420765
C11	C15	1.391726
C11	C17	1.474999
C11	C14	1.412013
C12	H30	1.090638
C12	H29	1.086868
C12	C19	1.492502
C13	C18	1.375872
C13	C21	1.501411
C16	H31	1.078895
C16	C20	1.356917
C17	C22	1.393703
C17	C23	1.393348
C18	C20	1.393053
C18	H32	1.082680
C19	C24	1.361365
C20	H33	1.078988
C21	H35	1.086887
C21	H36	1.088734
C21	H34	1.090170
C22	C26	1.382576
C22	H37	1.079965
C23	C25	1.382752
C23	H38	1.079017
C24	H39	1.081929
C25	C27	1.384527
C26	C27	1.384502
C27	H40	1.080235

Total SCF energy

	Value	Units
Total Energy	-2824.86271796	Eh
Nuclear Repulsion	3136.71539811	Eh
Electronic Energy	-5961.57811608	Eh
One Electron Energy	-10120.88104794	Eh
Two Electron Energy	4159.30293186	Eh
Potential Energy	-5642.86067849	Eh
Kinetic Energy	2817.99796052	Eh
Virial Ratio	2.00243604
Dispersion correction	-0.022674898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.35662	21.41909	-2.93753
y	12.82836	-11.68904	1.13932
z	-25.45455	22.52318	-2.93138
μ [Debye]			10.93862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86271796	Eh
Final Single Point Energy	-2824.88539286
Nuclear Repulsion	3136.71539811	Eh
Dispersion correction	-0.022674898	Eh

Report data

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