metosulam_CONF112_gas

Title:	metosulam_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429897
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_CONF112_gas
Cl	0.877430	0.785421	1.708009
Cl	4.588502	-1.193824	-1.644949
S	0.874918	0.407141	-1.661446
O	-2.920717	-2.931548	0.166251
O	1.282014	1.760534	-1.397643
O	0.829745	-0.161728	-2.987038
O	-5.927090	0.648458	0.835426
N	-2.407139	-0.791264	-0.276538
N	1.813729	-0.622136	-0.726059
N	-1.161074	-1.049329	-0.690119
N	-1.593878	1.173809	-0.784497
N	-3.846469	1.071889	0.028739
C	-0.744532	0.160418	-0.966539
C	2.826942	-0.132395	0.104712
C	-2.669774	0.563754	-0.336247
C	-3.329043	-1.686550	0.166864
C	2.529048	0.544382	1.287721
C	3.517090	1.021394	2.144513
C	4.171262	-0.353937	-0.195260
C	-4.538617	-1.183258	0.548839
C	4.839828	0.769851	1.801587
C	-4.736244	0.223064	0.452601
C	5.173423	0.078226	0.651644
C	3.174282	1.764765	3.397973
C	-3.821490	-3.926429	0.619266
C	-6.187368	2.043422	0.750583
H	2.035923	-1.470130	-1.232046
H	-5.334691	-1.813645	0.912784
H	5.628533	1.121731	2.453590
H	6.208029	-0.109439	0.402379
H	2.607444	2.670500	3.180231
H	2.564457	1.159424	4.069546
H	4.076814	2.053114	3.933572
H	-4.716212	-3.968741	-0.005358
H	-4.110976	-3.758450	1.658814
H	-3.289357	-4.869775	0.545199
H	-5.502069	2.617400	1.374055
H	-6.104247	2.403547	-0.274816
H	-7.206087	2.173367	1.105299

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	1.721216
Cl2	C19	1.726586
S3	C13	1.779434
S3	N9	1.678013
S3	O6	1.443207
S3	O5	1.437704
O4	C16	1.310248
O4	C25	1.416475
O7	C22	1.321223
O7	C26	1.421572
N8	C15	1.381527
N8	N10	1.338030
N8	C16	1.359430
N9	C14	1.398795
N9	H27	1.012169
N10	C13	1.308970
N11	C13	1.334724
N11	C15	1.315541
N12	C22	1.300716
N12	C15	1.332677
C14	C17	1.395091
C14	C19	1.395084
C16	C20	1.364653
C17	C18	1.392070
C18	C21	1.389427
C18	C24	1.497090
C19	C23	1.381426
C20	H28	1.078693
C20	C22	1.423397
C21	H29	1.082120
C21	C23	1.382751
C23	H30	1.080630
C24	H33	1.088382
C24	H31	1.090446
C24	H32	1.090566
C25	H36	1.085612
C25	H35	1.092098
C25	H34	1.092004
C26	H39	1.086507
C26	H37	1.089864
C26	H38	1.089973

Total SCF energy

	Value	Units
Total Energy	-2434.65636290	Eh
Nuclear Repulsion	2948.64016195	Eh
Electronic Energy	-5383.29652485	Eh
One Electron Energy	-9210.04993075	Eh
Two Electron Energy	3826.75340590	Eh
Potential Energy	-4862.75645464	Eh
Kinetic Energy	2428.10009174	Eh
Virial Ratio	2.00270017
Dispersion correction	-0.020033082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.88806	18.21281	-1.67525
y	-0.73019	-1.07870	-1.80889
z	16.80960	-14.49388	2.31572
μ [Debye]			8.59756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.6563629	Eh
Final Single Point Energy	-2434.67639599
Nuclear Repulsion	2948.64016195	Eh
Dispersion correction	-0.020033082	Eh

Report data

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