Dicloromezotiaz_CONF17_gas

Title:	Dicloromezotiaz_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352981
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_CONF17_gas
Cl	5.919286	1.351209	-0.623402
Cl	3.618258	-1.624385	3.201533
Cl	-4.073639	-0.280632	3.777407
S	-3.543123	-0.313050	0.858229
O	0.315906	-2.013185	-0.623206
O	0.955109	2.632748	-0.931797
N	-1.212923	-0.669789	-1.600528
N	-0.813745	1.579798	-1.956878
N	-2.620328	-2.062186	2.479510
C	-1.537835	0.468930	-2.245724
C	0.860040	0.274891	-0.757298
C	-2.218978	-1.672686	-1.228820
C	-2.541223	0.561418	-3.246775
C	0.060764	-0.875945	-0.961574
C	0.446607	1.552370	-1.123998
C	-1.134645	2.794214	-2.452489
C	2.157975	0.133134	-0.070561
C	-2.859738	1.812173	-3.724130
C	-2.556393	-1.580652	0.221078
C	-2.185825	2.955489	-3.298381
C	-3.170094	-0.635380	-3.906061
C	2.266245	-0.602136	1.108412
C	3.296443	0.740094	-0.597015
C	-2.165817	-2.391145	1.238322
C	4.511175	0.603793	0.049286
C	3.494455	-0.717840	1.733684
C	4.634981	-0.123333	1.220520
C	-3.337929	-1.003891	2.426006
H	-1.837282	-2.666013	-1.451410
H	-3.115861	-1.529121	-1.817851
H	-0.485483	3.592877	-2.127803
H	-3.622973	1.896908	-4.487706
H	-2.435914	3.936207	-3.672566
H	-2.495425	-1.489379	-3.936130
H	-3.413595	-0.386483	-4.937898
H	-4.100768	-0.952430	-3.432764
H	1.398643	-1.076965	1.541663
H	3.238736	1.313584	-1.510636
H	-1.521378	-3.249002	1.116511
H	5.588480	-0.223147	1.718254

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	1.730294
Cl2	C26	1.729662
Cl3	C28	1.700193
S4	C19	1.728124
S4	C28	1.725483
O5	C14	1.213633
O6	C15	1.209435
N7	C14	1.439806
N7	C12	1.468372
N7	C10	1.348528
N8	C15	1.510936
N8	C16	1.350338
N8	C10	1.357117
N9	C24	1.362109
N9	C28	1.279766
C10	C13	1.420368
C11	C15	1.391887
C11	C17	1.475242
C11	C14	1.415978
C12	C19	1.491484
C12	H29	1.087169
C12	H30	1.082574
C13	C21	1.504148
C13	C18	1.376121
C16	H31	1.079210
C16	C20	1.358868
C17	C22	1.393672
C17	C23	1.393436
C18	C20	1.393769
C18	H32	1.082939
C19	C24	1.358026
C20	H33	1.079058
C21	H35	1.089004
C21	H34	1.088759
C21	H36	1.091185
C22	C26	1.383059
C22	H37	1.079770
C23	C25	1.382699
C23	H38	1.080243
C24	H39	1.079842
C25	C27	1.384135
C26	C27	1.384765
C27	H40	1.080214

Total SCF energy

	Value	Units
Total Energy	-2824.85947345	Eh
Nuclear Repulsion	3181.86062458	Eh
Electronic Energy	-6006.72009803	Eh
One Electron Energy	-10211.31949421	Eh
Two Electron Energy	4204.59939618	Eh
Potential Energy	-5642.85414781	Eh
Kinetic Energy	2817.99467436	Eh
Virial Ratio	2.00243606
Dispersion correction	-0.023638172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.22807	15.57286	-3.65522
y	0.12086	0.67982	0.80067
z	-30.19468	26.90538	-3.28930
μ [Debye]			12.66345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.85947345	Eh
Final Single Point Energy	-2824.88311162
Nuclear Repulsion	3181.86062458	Eh
Dispersion correction	-0.023638172	Eh

Report data

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