metosulam_CONF200_octanol

Title:	metosulam_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429857
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_CONF200_octanol
Cl	4.119836	2.330232	0.135010
Cl	0.893292	-1.936341	-0.458421
S	0.624444	1.899191	-0.633360
O	-3.345965	-0.956176	-2.790369
O	0.921944	2.468621	0.659513
O	0.401051	2.702525	-1.815232
O	-4.978846	-2.168709	1.467530
N	-2.408641	-0.280539	-0.872705
N	1.837949	0.855889	-1.006806
N	-1.451864	0.439745	-1.465650
N	-1.271838	0.561340	0.789805
N	-3.154210	-0.823144	1.306251
C	-0.824165	0.901977	-0.416551
C	2.550627	0.151636	-0.021095
C	-2.307437	-0.203121	0.493241
C	-3.391138	-1.000074	-1.487973
C	3.653730	0.739194	0.602340
C	4.407759	0.069383	1.564131
C	2.217863	-1.156566	0.326076
C	-4.267775	-1.652698	-0.671687
C	4.026115	-1.230365	1.879350
C	-4.097889	-1.522230	0.731453
C	2.951725	-1.851984	1.268070
C	5.589710	0.701754	2.227000
C	-4.338973	-1.674922	-3.523788
C	-4.891092	-2.058239	2.886648
H	1.824192	0.488073	-1.953597
H	-5.077451	-2.246727	-1.068898
H	4.594628	-1.778091	2.619961
H	2.688624	-2.867781	1.528423
H	5.312804	1.609658	2.764846
H	6.039522	0.014932	2.941822
H	6.357386	0.977728	1.502502
H	-4.286177	-2.742707	-3.308452
H	-4.114049	-1.505785	-4.572328
H	-5.337378	-1.297036	-3.300964
H	-5.713324	-2.651384	3.278135
H	-3.947699	-2.454497	3.262035
H	-5.003512	-1.024532	3.214304

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	1.722514
Cl2	C19	1.725680
S3	C13	1.771979
S3	N9	1.643331
S3	O6	1.446399
S3	O5	1.443703
O4	C16	1.303918
O4	C25	1.428483
O7	C22	1.317509
O7	C26	1.426114
N8	C15	1.371876
N8	N10	1.336344
N8	C16	1.364399
N9	H27	1.015820
N9	C14	1.405528
N10	C13	1.307009
N11	C13	1.331067
N11	C15	1.320915
N12	C15	1.327569
N12	C22	1.307534
C14	C19	1.393791
C14	C17	1.396686
C16	C20	1.364087
C17	C18	1.393646
C18	C21	1.390813
C18	C24	1.495425
C19	C23	1.381851
C20	C22	1.419396
C20	H28	1.079918
C21	H29	1.082458
C21	C23	1.383614
C23	H30	1.081133
C24	H33	1.091048
C24	H31	1.090983
C24	H32	1.088589
C25	H35	1.085649
C25	H34	1.090560
C25	H36	1.090532
C26	H38	1.089920
C26	H37	1.086807
C26	H39	1.090205

Solvation input


CPCM Dielectric	-0.04890696Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69265492	Eh
Nuclear Repulsion	2980.24596226	Eh
Electronic Energy	-5414.93861718	Eh
One Electron Energy	-9274.74153310	Eh
Two Electron Energy	3859.80291592	Eh
Potential Energy	-4862.76738502	Eh
Kinetic Energy	2428.07473011	Eh
Virial Ratio	2.00272559
Dispersion correction	-0.021110007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22899	11.39716	-1.83183
y	-14.72723	10.23379	-4.49344
z	7.15520	-7.69831	-0.54312
μ [Debye]			12.41105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69265492	Eh
Final Single Point Energy	-2434.71376492
CPCM Dielectric	-0.04890696	Eh
Nuclear Repulsion	2980.24596226	Eh
Dispersion correction	-0.021110007	Eh

Report data

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