metosulam_CONF161_gas

Title:	metosulam_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429891
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_CONF161_gas
Cl	4.449418	-0.000816	1.237393
Cl	0.189444	0.529468	-2.010316
S	1.160689	-1.371517	1.269990
O	-3.009125	2.006020	1.173358
O	1.284289	-2.798009	1.391150
O	1.526135	-0.434155	2.297450
O	-5.501284	-0.949181	-1.540427
N	-2.248327	0.002809	0.511349
N	2.010051	-0.939223	-0.107545
N	-1.070914	0.114548	1.136043
N	-1.217230	-1.862219	0.032037
N	-3.420260	-1.545761	-0.855190
C	-0.518121	-1.026205	0.808180
C	2.310426	0.411999	-0.337251
C	-2.336267	-1.201355	-0.159984
C	-3.255866	0.915420	0.492656
C	3.427105	0.986623	0.275525
C	3.755290	2.330178	0.106673
C	1.542644	1.213596	-1.180923
C	-4.371617	0.582539	-0.219095
C	2.949269	3.086942	-0.734568
C	-4.391798	-0.681163	-0.875068
C	1.861912	2.540872	-1.392285
C	4.937423	2.938122	0.794940
C	-4.015660	3.000366	1.229218
C	-5.588729	-2.206539	-2.198411
H	1.771767	-1.504282	-0.914166
H	-5.223693	1.239940	-0.292780
H	3.186402	4.131847	-0.887827
H	1.258208	3.144741	-2.054415
H	4.849071	2.856422	1.878780
H	5.865564	2.440166	0.512881
H	5.031730	3.992874	0.542819
H	-4.244674	3.392639	0.236070
H	-3.614297	3.799093	1.845087
H	-4.928879	2.616419	1.688652
H	-4.812316	-2.318017	-2.955261
H	-5.503281	-3.033238	-1.493145
H	-6.567719	-2.223292	-2.669293

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	1.716202
Cl2	C19	1.728315
S3	C13	1.775081
S3	O6	1.438010
S3	O5	1.436954
S3	N9	1.675081
O4	C25	1.415965
O4	C16	1.309063
O7	C26	1.421808
O7	C22	1.321172
N8	N10	1.337546
N8	C16	1.359538
N8	C15	1.381460
N9	C14	1.403136
N9	H27	1.013266
N10	C13	1.309348
N11	C13	1.337935
N11	C15	1.313719
N12	C15	1.333030
N12	C22	1.300696
C14	C19	1.394213
C14	C17	1.397376
C16	C20	1.364661
C17	C18	1.393326
C18	C24	1.496912
C18	C21	1.389262
C19	C23	1.381401
C20	H28	1.078721
C20	C22	1.423956
C21	H29	1.082380
C21	C23	1.383159
C23	H30	1.080524
C24	H33	1.088559
C24	H31	1.090500
C24	H32	1.090396
C25	H35	1.085519
C25	H36	1.092000
C25	H34	1.092094
C26	H38	1.090015
C26	H39	1.086477
C26	H37	1.089985

Total SCF energy

	Value	Units
Total Energy	-2434.65676841	Eh
Nuclear Repulsion	3013.82437455	Eh
Electronic Energy	-5448.48114296	Eh
One Electron Energy	-9340.36739559	Eh
Two Electron Energy	3891.88625263	Eh
Potential Energy	-4862.77037470	Eh
Kinetic Energy	2428.11360629	Eh
Virial Ratio	2.00269475
Dispersion correction	-0.021638812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.81814	15.48763	-2.33051
y	15.42300	-12.68834	2.73466
z	-3.94001	2.54278	-1.39723
μ [Debye]			9.79891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65676841	Eh
Final Single Point Energy	-2434.67840722
Nuclear Repulsion	3013.82437455	Eh
Dispersion correction	-0.021638812	Eh

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