metosulam_CONF209_octanol

Title:	metosulam_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429856
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_octanol
Cl	0.548263	1.527576	1.241905
Cl	4.627661	-0.672283	-1.497538
S	1.038564	-0.483847	-2.001885
O	-3.528082	2.119885	-1.050524
O	0.848186	0.027489	-3.341225
O	1.594257	-1.789184	-1.734389
O	-4.968673	-1.204772	1.974188
N	-2.339622	0.280117	-0.582598
N	1.970055	0.626759	-1.215942
N	-1.337225	0.582494	-1.412993
N	-0.921806	-1.359045	-0.321049
N	-2.958515	-1.426524	0.935595
C	-0.541424	-0.431722	-1.197235
C	2.613690	0.332823	-0.000586
C	-2.097385	-0.901031	0.072057
C	-3.472075	1.010639	-0.366295
C	2.063211	0.695067	1.230929
C	2.701287	0.444501	2.442474
C	3.863845	-0.284810	-0.004147
C	-4.368282	0.492243	0.522153
C	3.932750	-0.199661	2.383747
C	-4.056665	-0.747183	1.140726
C	4.518334	-0.559781	1.182891
C	2.099679	0.839009	3.753847
C	-4.669580	2.962863	-0.877156
C	-4.734731	-2.450005	2.628812
H	1.732556	1.595819	-1.409897
H	-5.292045	1.000048	0.756897
H	4.455053	-0.416056	3.306942
H	5.485553	-1.042935	1.174810
H	1.131747	0.361157	3.913313
H	2.752199	0.549601	4.575589
H	1.942319	1.916972	3.818101
H	-4.749735	3.301692	0.156233
H	-5.584240	2.447948	-1.174296
H	-4.508338	3.817535	-1.527027
H	-4.641375	-3.267056	1.913056
H	-3.841368	-2.413648	3.252334
H	-5.605949	-2.618774	3.256175

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	1.728658
Cl2	C19	1.721559
S3	C13	1.773849
S3	O6	1.443694
S3	O5	1.446216
S3	N9	1.648887
O4	C25	1.429575
O4	C16	1.304505
O7	C26	1.426137
O7	C22	1.317500
N8	C16	1.364881
N8	N10	1.336334
N8	C15	1.371992
N9	C14	1.406327
N9	H27	1.016416
N10	C13	1.307090
N11	C13	1.331285
N11	C15	1.321475
N12	C15	1.327925
N12	C22	1.307485
C14	C17	1.396738
C14	C19	1.394407
C16	C20	1.364280
C17	C18	1.392036
C18	C24	1.495750
C18	C21	1.391005
C19	C23	1.383121
C20	H28	1.079958
C20	C22	1.419829
C21	C23	1.383709
C21	H29	1.082551
C23	H30	1.081210
C24	H32	1.088485
C24	H33	1.091281
C24	H31	1.091176
C25	H34	1.090469
C25	H36	1.085724
C25	H35	1.090886
C26	H37	1.090227
C26	H38	1.090045
C26	H39	1.086779

Solvation input


CPCM Dielectric	-0.04919514Eh
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	-2434.69247423	Eh
Nuclear Repulsion	2999.28308681	Eh
Electronic Energy	-5433.97556104	Eh
One Electron Energy	-9312.51603259	Eh
Two Electron Energy	3878.54047155	Eh
Potential Energy	-4862.73785344	Eh
Kinetic Energy	2428.04537920	Eh
Virial Ratio	2.00273763
Dispersion correction	-0.021318596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.76500	19.60870	-3.15629
y	3.69037	-0.95227	2.73810
z	20.94856	-17.24673	3.70183
μ [Debye]			14.18928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69247423	Eh
Final Single Point Energy	-2434.71379283
CPCM Dielectric	-0.04919514	Eh
Nuclear Repulsion	2999.28308681	Eh
Dispersion correction	-0.021318596	Eh

Report data

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