metosulam_CONF89_gas

Title:	metosulam_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429876
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_CONF89_gas
Cl	0.466831	-0.831607	1.861150
Cl	4.337384	0.342277	-1.696838
S	1.040058	-1.169668	-1.969308
O	-2.284538	2.535385	0.457123
O	1.416773	-0.004558	-2.724017
O	0.984988	-2.501312	-2.505313
O	-5.308036	-0.816692	1.517031
N	-1.932365	0.311025	-0.233333
N	2.055401	-1.253153	-0.635637
N	-0.772212	0.442610	-0.890872
N	-1.410759	-1.727620	-0.852748
N	-3.450999	-1.422799	0.356260
C	-0.528327	-0.800934	-1.222014
C	2.352297	-0.086350	0.086892
C	-2.325478	-1.020278	-0.219784
C	-2.655795	1.281339	0.393176
C	1.669952	0.255890	1.258481
C	1.936456	1.416376	1.978106
C	3.371928	0.762929	-0.345930
C	-3.818740	0.874626	0.986266
C	2.928803	2.251819	1.478553
C	-4.169409	-0.495651	0.929888
C	3.647007	1.933122	0.341023
C	1.187202	1.763668	3.228140
C	-1.124367	3.103967	-0.161169
C	-5.705353	-2.180848	1.494540
H	1.911761	-2.098528	-0.095585
H	-4.445533	1.590782	1.495000
H	3.159493	3.167875	2.007234
H	4.433705	2.585746	-0.009535
H	0.113719	1.841114	3.048412
H	1.326122	1.009302	4.003181
H	1.527373	2.717471	3.627479
H	-0.203219	2.687589	0.241275
H	-1.185517	4.161638	0.079061
H	-1.131459	2.971904	-1.240203
H	-6.658787	-2.216201	2.014334
H	-5.826648	-2.547282	0.475275
H	-4.982776	-2.816883	2.006013

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	1.730133
Cl2	C19	1.712894
S3	N9	1.678264
S3	O5	1.438395
S3	O6	1.436527
S3	C13	1.776019
O4	C16	1.309409
O4	C25	1.432329
O7	C22	1.320710
O7	C26	1.421017
N8	N10	1.340010
N8	C16	1.362855
N8	C15	1.388196
N9	H27	1.013384
N9	C14	1.404146
N10	C13	1.309785
N11	C13	1.331837
N11	C15	1.318214
N12	C22	1.305667
N12	C15	1.326894
C14	C19	1.395800
C14	C17	1.398336
C16	C20	1.367338
C17	C18	1.391263
C18	C21	1.390061
C18	C24	1.498192
C19	C23	1.384530
C20	C22	1.415559
C20	H28	1.079147
C21	H29	1.082534
C21	C23	1.382519
C23	H30	1.080603
C24	H32	1.090438
C24	H31	1.091176
C24	H33	1.088544
C25	H34	1.088047
C25	H35	1.086332
C25	H36	1.087109
C26	H38	1.089903
C26	H37	1.086495
C26	H39	1.090075

Total SCF energy

	Value	Units
Total Energy	-2434.65113855	Eh
Nuclear Repulsion	3097.99301383	Eh
Electronic Energy	-5532.64415238	Eh
One Electron Energy	-9507.79197053	Eh
Two Electron Energy	3975.14781814	Eh
Potential Energy	-4862.75336289	Eh
Kinetic Energy	2428.10222434	Eh
Virial Ratio	2.00269713
Dispersion correction	-0.024927326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.63680	16.66718	-0.96962
y	12.82837	-10.85751	1.97086
z	16.34512	-13.85606	2.48906
μ [Debye]			8.43780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65113855	Eh
Final Single Point Energy	-2434.67606587
Nuclear Repulsion	3097.99301383	Eh
Dispersion correction	-0.024927326	Eh

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