metosulam_CONF156_gas

Title:	metosulam_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429892
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_CONF156_gas
Cl	4.447832	-0.004242	1.247487
Cl	0.176390	0.534614	-1.981832
S	1.142011	-1.335205	1.314244
O	-3.069752	1.993734	1.219251
O	1.266949	-2.759250	1.462844
O	1.505800	-0.378349	2.324351
O	-5.489891	-0.952619	-1.568388
N	-2.277292	0.007679	0.542214
N	1.988622	-0.928298	-0.068635
N	-1.107128	0.127241	1.179606
N	-1.218386	-1.838952	0.052770
N	-3.413297	-1.536599	-0.859098
C	-0.537071	-1.002717	0.844748
C	2.307837	0.413582	-0.323299
C	-2.342912	-1.189428	-0.144356
C	-3.294953	0.908832	0.521898
C	3.436017	0.982136	0.273612
C	3.783559	2.317310	0.079553
C	1.546191	1.211599	-1.175864
C	-4.397457	0.572398	-0.208693
C	2.983990	3.070865	-0.770628
C	-4.393730	-0.682188	-0.882114
C	1.884456	2.530000	-1.412374
C	4.978234	2.919184	0.751356
C	-4.077736	2.987462	1.250936
C	-5.549332	-2.197774	-2.252051
H	1.779029	-1.522283	-0.861346
H	-5.256137	1.220819	-0.284703
H	3.235954	4.109143	-0.943867
H	1.286096	3.131640	-2.081374
H	5.074444	3.973407	0.498153
H	4.905138	2.837651	1.836120
H	5.899670	2.416622	0.455715
H	-4.282006	3.379039	0.252242
H	-3.691677	3.786393	1.876267
H	-5.001968	2.603808	1.687818
H	-6.523687	-2.222367	-2.732010
H	-4.764755	-2.278899	-3.004105
H	-5.454472	-3.037162	-1.563576

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	1.716142
Cl2	C19	1.727498
S3	C13	1.774906
S3	O6	1.438135
S3	O5	1.437218
S3	N9	1.671729
O4	C25	1.415815
O4	C16	1.309209
O7	C26	1.421738
O7	C22	1.321240
N8	N10	1.337852
N8	C16	1.359457
N8	C15	1.381575
N9	C14	1.402638
N9	H27	1.012491
N10	C13	1.309160
N11	C13	1.338173
N11	C15	1.313506
N12	C15	1.333082
N12	C22	1.300691
C14	C19	1.394203
C14	C17	1.397264
C16	C20	1.364722
C17	C18	1.393246
C18	C24	1.496937
C18	C21	1.389231
C19	C23	1.381500
C20	H28	1.078684
C20	C22	1.423902
C21	H29	1.082367
C21	C23	1.383238
C23	H30	1.080540
C24	H31	1.088464
C24	H32	1.090277
C24	H33	1.090420
C25	H35	1.085528
C25	H36	1.091907
C25	H34	1.091993
C26	H39	1.089756
C26	H37	1.086431
C26	H38	1.089829

Total SCF energy

	Value	Units
Total Energy	-2434.65683928	Eh
Nuclear Repulsion	3011.65499829	Eh
Electronic Energy	-5446.31183757	Eh
One Electron Energy	-9336.05596329	Eh
Two Electron Energy	3889.74412572	Eh
Potential Energy	-4862.77347948	Eh
Kinetic Energy	2428.11664020	Eh
Virial Ratio	2.00269353
Dispersion correction	-0.021607490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.59614	15.30557	-2.29056
y	15.23267	-12.54606	2.68661
z	-4.39955	2.94317	-1.45638
μ [Debye]			9.70741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65683928	Eh
Final Single Point Energy	-2434.67844677
Nuclear Repulsion	3011.65499829	Eh
Dispersion correction	-0.021607490	Eh

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