metosulam_CONF151_gas

Title:	metosulam_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429895
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_CONF151_gas
Cl	4.175248	1.894151	0.269476
Cl	0.614752	-2.052310	-0.602621
S	0.913129	1.769427	-1.320407
O	-3.736683	-0.702695	-2.434417
O	1.262492	2.743993	-0.325033
O	0.774231	2.062591	-2.722847
O	-4.484762	-1.590827	2.143563
N	-2.340300	-0.039598	-0.806371
N	2.030190	0.521346	-1.238102
N	-1.464473	0.544515	-1.632172
N	-0.805871	0.758406	0.528645
N	-2.637532	-0.425730	1.518394
C	-0.586672	0.993297	-0.769967
C	2.350654	-0.064378	-0.001045
C	-1.934299	0.086030	0.508448
C	-3.489472	-0.682015	-1.148431
C	3.316797	0.514989	0.824265
C	3.635198	-0.017282	2.073475
C	1.753732	-1.251247	0.424935
C	-4.221871	-1.213116	-0.126803
C	2.989772	-1.184776	2.459710
C	-3.733075	-1.050235	1.200547
C	2.070168	-1.817056	1.642820
C	4.645519	0.632595	2.967054
C	-4.930456	-1.325332	-2.873774
C	-4.051060	-1.457292	3.490523
H	1.924003	-0.120239	-2.014993
H	-5.145789	-1.743194	-0.297326
H	3.222546	-1.618813	3.423499
H	1.593048	-2.734861	1.954747
H	4.750368	0.077839	3.897838
H	5.626471	0.684280	2.493887
H	4.355976	1.654420	3.213946
H	-4.945835	-1.215993	-3.953663
H	-5.811867	-0.838870	-2.450626
H	-4.943332	-2.387272	-2.619482
H	-4.799561	-1.966548	4.091281
H	-3.076017	-1.919548	3.644683
H	-3.986975	-0.410891	3.788612

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	1.716629
Cl2	C19	1.730563
S3	C13	1.776166
S3	O5	1.436176
S3	O6	1.439471
S3	N9	1.676993
O4	C16	1.309695
O4	C25	1.416265
O7	C22	1.321572
O7	C26	1.421348
N8	C15	1.381799
N8	C16	1.360258
N8	N10	1.337987
N9	H27	1.013147
N9	C14	1.405731
N10	C13	1.309709
N11	C13	1.337765
N11	C15	1.313715
N12	C22	1.300480
N12	C15	1.332826
C14	C19	1.395146
C14	C17	1.396508
C16	C20	1.364625
C17	C18	1.394710
C18	C21	1.388810
C18	C24	1.497188
C19	C23	1.379679
C20	C22	1.423836
C20	H28	1.078742
C21	C23	1.383025
C21	H29	1.082341
C23	H30	1.080420
C24	H31	1.088626
C24	H32	1.090333
C24	H33	1.090375
C25	H36	1.092038
C25	H34	1.085519
C25	H35	1.092055
C26	H38	1.090025
C26	H37	1.086511
C26	H39	1.089917

Total SCF energy

	Value	Units
Total Energy	-2434.65601760	Eh
Nuclear Repulsion	3029.20298203	Eh
Electronic Energy	-5463.85899963	Eh
One Electron Energy	-9371.24877763	Eh
Two Electron Energy	3907.38977800	Eh
Potential Energy	-4862.75735982	Eh
Kinetic Energy	2428.10134222	Eh
Virial Ratio	2.00269951
Dispersion correction	-0.022027561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87749	14.63416	-2.24333
y	-11.64123	8.86886	-2.77237
z	14.36199	-13.45248	0.90951
μ [Debye]			9.35499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.6560176	Eh
Final Single Point Energy	-2434.67804516
Nuclear Repulsion	3029.20298203	Eh
Dispersion correction	-0.022027561	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License