metosulam_CONF111_gas

Title:	metosulam_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429898
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13Cl2N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
metosulam_CONF111_gas
Cl	0.921728	0.636941	1.815571
Cl	4.577647	-1.068688	-1.735363
S	0.877183	0.424843	-1.600040
O	-3.004538	-2.956067	-0.070238
O	1.291530	1.767472	-1.296563
O	0.824232	-0.106343	-2.940720
O	-5.926102	0.625463	0.898974
N	-2.432282	-0.798447	-0.311356
N	1.817135	-0.630510	-0.695522
N	-1.193421	-1.050779	-0.748236
N	-1.565624	1.182495	-0.637376
N	-3.825439	1.066767	0.154891
C	-0.743840	0.167627	-0.912959
C	2.847497	-0.148795	0.120235
C	-2.659246	0.563200	-0.248262
C	-3.380832	-1.705814	0.041730
C	2.567142	0.467904	1.339255
C	3.567039	0.942472	2.183396
C	4.186194	-0.308352	-0.236352
C	-4.581082	-1.207541	0.458234
C	4.884648	0.753591	1.784071
C	-4.741440	0.206450	0.490507
C	5.201990	0.125002	0.593883
C	3.243250	1.619251	3.478879
C	-3.939081	-3.964812	0.267914
C	-6.153133	2.028163	0.938892
H	2.028944	-1.469803	-1.220149
H	-5.396828	-1.847315	0.756176
H	5.683697	1.106068	2.423177
H	6.233213	-0.012103	0.301306
H	4.153179	1.927240	3.990602
H	2.628234	2.505713	3.321405
H	2.689088	0.959740	4.147839
H	-3.433107	-4.910754	0.101753
H	-4.826097	-3.915648	-0.367272
H	-4.237568	-3.896768	1.316170
H	-6.042034	2.479906	-0.046816
H	-7.175447	2.149523	1.286373
H	-5.467773	2.525356	1.625203

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	C17	1.721290
Cl2	C19	1.725798
S3	C13	1.779313
S3	N9	1.677925
S3	O6	1.443047
S3	O5	1.437510
O4	C16	1.310445
O4	C25	1.416080
O7	C22	1.321303
O7	C26	1.421515
N8	C15	1.381874
N8	N10	1.337652
N8	C16	1.359313
N9	C14	1.399698
N9	H27	1.012180
N10	C13	1.309110
N11	C13	1.334628
N11	C15	1.315654
N12	C22	1.300708
N12	C15	1.332711
C14	C17	1.394606
C14	C19	1.394533
C16	C20	1.364680
C17	C18	1.391971
C18	C21	1.389687
C18	C24	1.497046
C19	C23	1.381639
C20	H28	1.078667
C20	C22	1.423421
C21	H29	1.082209
C21	C23	1.382887
C23	H30	1.080657
C24	H31	1.088434
C24	H32	1.090347
C24	H33	1.090668
C25	H34	1.085553
C25	H36	1.092046
C25	H35	1.092097
C26	H38	1.086553
C26	H39	1.089928
C26	H37	1.089970

Total SCF energy

	Value	Units
Total Energy	-2434.65622060	Eh
Nuclear Repulsion	2945.22139609	Eh
Electronic Energy	-5379.87761668	Eh
One Electron Energy	-9203.27235697	Eh
Two Electron Energy	3823.39474029	Eh
Potential Energy	-4862.75768853	Eh
Kinetic Energy	2428.10146793	Eh
Virial Ratio	2.00269954
Dispersion correction	-0.020048688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97688	18.27199	-1.70488
y	-1.15482	-0.70464	-1.85946
z	16.25771	-14.11724	2.14047
μ [Debye]			8.40940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.6562206	Eh
Final Single Point Energy	-2434.67626928
Nuclear Repulsion	2945.22139609	Eh
Dispersion correction	-0.020048688	Eh

Report data

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