metosulam_CONF209_gas

Title:	metosulam_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429882
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_CONF209_gas
Cl	0.589085	1.584210	1.296096
Cl	4.607286	-0.678784	-1.481903
S	1.065855	-0.321312	-2.069137
O	-3.636766	2.086920	-1.177110
O	0.851582	0.328061	-3.334664
O	1.624336	-1.635120	-1.912431
O	-4.845574	-1.127071	2.063930
N	-2.322017	0.360640	-0.603436
N	2.009016	0.732636	-1.181463
N	-1.346607	0.665007	-1.465104
N	-0.823524	-1.198090	-0.282714
N	-2.836153	-1.296127	1.016880
C	-0.496157	-0.301133	-1.217164
C	2.609144	0.341075	0.023459
C	-2.005518	-0.778360	0.111736
C	-3.494679	1.025301	-0.423391
C	2.058724	0.669051	1.263852
C	2.657214	0.323578	2.470499
C	3.823017	-0.346985	0.005784
C	-4.355500	0.510272	0.501244
C	3.844567	-0.394652	2.399542
C	-3.963163	-0.671291	1.191935
C	4.427911	-0.727040	1.190897
C	2.054700	0.698684	3.788305
C	-4.841612	2.824220	-1.073114
C	-4.521646	-2.317994	2.769246
H	1.694581	1.692741	-1.248495
H	-5.309948	0.965585	0.713809
H	4.332923	-0.691782	3.318723
H	5.361718	-1.270180	1.165397
H	1.047601	0.295369	3.897534
H	2.658373	0.317124	4.609718
H	1.982182	1.781119	3.901653
H	-4.970806	3.237155	-0.070518
H	-5.707502	2.210000	-1.328544
H	-4.757677	3.637796	-1.786840
H	-4.374167	-3.157216	2.089556
H	-3.618620	-2.196102	3.367275
H	-5.370521	-2.513956	3.418450

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	1.731587
Cl2	C19	1.714171
S3	C13	1.779367
S3	O6	1.436158
S3	N9	1.669828
S3	O5	1.438456
O4	C25	1.416362
O4	C16	1.309701
O7	C26	1.421512
O7	C22	1.321650
N8	C16	1.359899
N8	N10	1.336614
N8	C15	1.381652
N9	C14	1.401895
N9	H27	1.012504
N10	C13	1.310788
N11	C13	1.336001
N11	C15	1.314866
N12	C15	1.333163
N12	C22	1.300468
C14	C17	1.396104
C14	C19	1.395431
C16	C20	1.364264
C17	C18	1.390517
C18	C24	1.496777
C18	C21	1.389495
C19	C23	1.383774
C20	H28	1.078640
C20	C22	1.423753
C21	H29	1.082438
C21	C23	1.382604
C23	H30	1.080577
C24	H32	1.088452
C24	H33	1.090767
C24	H31	1.090340
C25	H34	1.091973
C25	H36	1.085521
C25	H35	1.091914
C26	H37	1.089964
C26	H39	1.086488
C26	H38	1.089932

Total SCF energy

	Value	Units
Total Energy	-2434.65606131	Eh
Nuclear Repulsion	3004.13809454	Eh
Electronic Energy	-5438.79415584	Eh
One Electron Energy	-9321.02589412	Eh
Two Electron Energy	3882.23173828	Eh
Potential Energy	-4862.76401149	Eh
Kinetic Energy	2428.10795018	Eh
Virial Ratio	2.00269680
Dispersion correction	-0.021373298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.19779	20.71590	-2.48190
y	2.35614	-0.81155	1.54460
z	20.90467	-18.33968	2.56499
μ [Debye]			9.88520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65606131	Eh
Final Single Point Energy	-2434.6774346
Nuclear Repulsion	3004.13809454	Eh
Dispersion correction	-0.021373298	Eh

Report data

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