metosulam_CONF183_water

Title:	metosulam_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429838
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_CONF183_water
Cl	4.426857	0.743812	-1.343178
Cl	0.413074	-1.091349	1.746246
S	1.037436	-0.367460	-1.985702
O	-2.891603	2.137152	0.624184
O	1.344851	1.021621	-2.245254
O	1.087547	-1.368796	-3.028279
O	-5.326947	-1.879254	1.048306
N	-2.207732	0.185500	-0.240482
N	2.046792	-0.889372	-0.788717
N	-1.074276	0.674831	-0.749198
N	-1.263081	-1.547775	-1.180062
N	-3.350418	-1.881448	-0.083152
C	-0.581033	-0.412567	-1.276441
C	2.405941	-0.020174	0.259930
C	-2.316977	-1.154135	-0.493114
C	-3.157607	0.869864	0.464929
C	3.499826	0.834374	0.106490
C	3.889338	1.731472	1.098332
C	1.721452	0.002196	1.474801
C	-4.227575	0.146307	0.899015
C	3.155428	1.730763	2.279996
C	-4.267937	-1.238432	0.593345
C	2.091808	0.870080	2.484402
C	5.053012	2.653343	0.920103
C	-3.808882	2.928721	1.386847
C	-5.440574	-3.280121	0.802025
H	1.984032	-1.883891	-0.584731
H	-5.027060	0.600434	1.465332
H	3.434280	2.416119	3.069687
H	1.553419	0.880769	3.421644
H	5.982582	2.102368	0.772530
H	4.921562	3.302532	0.053885
H	5.175375	3.285579	1.797320
H	-3.388109	3.928637	1.411267
H	-3.898208	2.544316	2.402809
H	-4.787685	2.955180	0.908677
H	-4.611740	-3.831743	1.244348
H	-6.368751	-3.586012	1.275677
H	-5.492178	-3.495363	-0.264506

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	1.723115
Cl2	C19	1.726666
S3	C13	1.767633
S3	N9	1.650444
S3	O6	1.446427
S3	O5	1.446173
O4	C16	1.304661
O4	C25	1.431655
O7	C22	1.318766
O7	C26	1.426883
N8	N10	1.335275
N8	C16	1.366829
N8	C15	1.367618
N9	H27	1.017161
N9	C14	1.408600
N10	C13	1.305262
N11	C13	1.327846
N11	C15	1.318160
N12	C22	1.308801
N12	C15	1.328553
C14	C17	1.396560
C14	C19	1.394610
C16	C20	1.362643
C17	C18	1.392930
C18	C21	1.391026
C18	C24	1.495242
C19	C23	1.381912
C20	H28	1.079872
C20	C22	1.418649
C21	C23	1.383418
C21	H29	1.082166
C23	H30	1.080925
C24	H31	1.090620
C24	H32	1.090440
C24	H33	1.088212
C25	H36	1.089680
C25	H34	1.085117
C25	H35	1.089920
C26	H38	1.086015
C26	H37	1.089450
C26	H39	1.089257

Solvation input


CPCM Dielectric	-0.05743094Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69322003	Eh
Nuclear Repulsion	3015.71276146	Eh
Electronic Energy	-5450.40598149	Eh
One Electron Energy	-9345.50641896	Eh
Two Electron Energy	3895.10043747	Eh
Potential Energy	-4862.79865517	Eh
Kinetic Energy	2428.10543514	Eh
Virial Ratio	2.00271314
Dispersion correction	-0.021707579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.42262	13.65361	-2.76900
y	9.02964	-7.50040	1.52924
z	15.37903	-10.45743	4.92160
μ [Debye]			14.87074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69322003	Eh
Final Single Point Energy	-2434.71492761
CPCM Dielectric	-0.05743094	Eh
Nuclear Repulsion	3015.71276146	Eh
Dispersion correction	-0.021707579	Eh

Report data

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