metosulam_CONF210_octanol

Title:	metosulam_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429855
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_CONF210_octanol
Cl	0.656373	-1.497579	1.243234
Cl	4.578142	0.929423	-1.533379
S	1.000078	0.631964	-1.938729
O	-3.374094	-2.329557	-1.099202
O	1.484930	1.939938	-1.566430
O	0.842381	0.219375	-3.315691
O	-5.099528	0.829771	1.953411
N	-2.332656	-0.413573	-0.588313
N	1.982483	-0.478751	-1.223219
N	-1.294392	-0.628610	-1.402007
N	-1.047125	1.323642	-0.279444
N	-3.100715	1.219627	0.943433
C	-0.581368	0.439229	-1.158344
C	2.651530	-0.206675	-0.016648
C	-2.191286	0.773342	0.085637
C	-3.410801	-1.228924	-0.400054
C	2.148736	-0.626385	1.216613
C	2.814265	-0.395144	2.417320
C	3.877673	0.457426	-0.033726
C	-4.356318	-0.791885	0.480959
C	4.022744	0.289718	2.345808
C	-4.147002	0.456494	1.123547
C	4.559110	0.712061	1.142340
C	2.262596	-0.849205	3.731228
C	-4.439340	-3.268271	-0.938256
C	-4.977020	2.088712	2.612451
H	1.792659	-1.447077	-1.463956
H	-5.243673	-1.369905	0.692443
H	4.565425	0.491196	3.260532
H	5.508118	1.229669	1.122868
H	2.134378	-1.932255	3.762581
H	2.931550	-0.569993	4.543240
H	1.288103	-0.402375	3.934716
H	-4.198101	-4.104406	-1.587421
H	-5.392227	-2.834717	-1.243920
H	-4.499992	-3.615074	0.093865
H	-4.092549	2.124841	3.248486
H	-4.940928	2.911509	1.898336
H	-5.867781	2.184867	3.227628

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	1.728246
Cl2	C19	1.721162
S3	C13	1.774012
S3	O5	1.443774
S3	O6	1.446071
S3	N9	1.646439
O4	C25	1.428928
O4	C16	1.304434
O7	C26	1.426280
O7	C22	1.317314
N8	C15	1.372210
N8	C16	1.364784
N8	N10	1.336537
N9	C14	1.406223
N9	H27	1.015698
N10	C13	1.306926
N11	C13	1.331008
N11	C15	1.321067
N12	C15	1.327421
N12	C22	1.307490
C14	C19	1.394542
C14	C17	1.396385
C16	C20	1.364254
C17	C18	1.392156
C18	C24	1.495615
C18	C21	1.390889
C19	C23	1.382869
C20	H28	1.079922
C20	C22	1.419571
C21	H29	1.082505
C21	C23	1.383617
C23	H30	1.081163
C24	H32	1.088495
C24	H33	1.091192
C24	H31	1.091064
C25	H36	1.090516
C25	H35	1.090593
C25	H34	1.085695
C26	H38	1.090072
C26	H37	1.090016
C26	H39	1.086804

Solvation input


CPCM Dielectric	-0.04935359Eh
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	-2434.69242219	Eh
Nuclear Repulsion	2994.51684941	Eh
Electronic Energy	-5429.20927160	Eh
One Electron Energy	-9303.01420385	Eh
Two Electron Energy	3873.80493224	Eh
Potential Energy	-4862.75239757	Eh
Kinetic Energy	2428.05997537	Eh
Virial Ratio	2.00273158
Dispersion correction	-0.021221701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.22105	19.29894	-2.92211
y	-5.93256	2.78815	-3.14441
z	20.52112	-17.00930	3.51182
μ [Debye]			14.09700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69242219	Eh
Final Single Point Energy	-2434.71364389
CPCM Dielectric	-0.04935359	Eh
Nuclear Repulsion	2994.51684941	Eh
Dispersion correction	-0.021221701	Eh

Report data

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