metosulam_CONF165_water

Title:	metosulam_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429842
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_CONF165_water
Cl	0.230935	-2.044894	0.091158
Cl	4.653934	0.941901	-0.669603
S	1.180990	1.077660	-1.875958
O	-3.956204	-0.489935	-1.861938
O	1.833530	2.216603	-1.270975
O	0.940029	0.998050	-3.300608
O	-4.285809	0.374918	2.763143
N	-2.272176	0.357128	-0.646327
N	2.049341	-0.273778	-1.480088
N	-1.403664	0.411109	-1.660592
N	-0.461397	1.182449	0.256598
N	-2.341390	0.832973	1.673070
C	-0.366352	0.901046	-1.038972
C	2.419481	-0.489223	-0.136419
C	-1.698239	0.807353	0.511831
C	-3.561498	-0.094555	-0.683050
C	1.643505	-1.272701	0.721854
C	1.968719	-1.469167	2.059902
C	3.592013	0.070571	0.367298
C	-4.245027	-0.077138	0.496433
C	3.124489	-0.850113	2.524685
C	-3.574768	0.396828	1.652752
C	3.938078	-0.098355	1.696368
C	1.113992	-2.292448	2.969330
C	-5.286161	-1.003516	-1.988438
C	-3.666175	0.790640	3.979688
H	1.798087	-1.091482	-2.029376
H	-5.266303	-0.421257	0.562197
H	3.401944	-0.971862	3.563498
H	4.842816	0.348290	2.083971
H	0.095130	-1.905636	3.019829
H	1.050613	-3.328033	2.632844
H	1.521498	-2.293169	3.978127
H	-6.022059	-0.244620	-1.723047
H	-5.419282	-1.888138	-1.366011
H	-5.401674	-1.272631	-3.033299
H	-4.427881	0.684712	4.746600
H	-2.814277	0.158415	4.227613
H	-3.344098	1.830103	3.931090

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	1.728992
Cl2	C19	1.721062
S3	C13	1.768051
S3	O5	1.445339
S3	O6	1.447076
S3	N9	1.654428
O4	C25	1.431277
O4	C16	1.304567
O7	C26	1.427148
O7	C22	1.318722
N8	N10	1.336398
N8	C15	1.368735
N8	C16	1.366645
N9	C14	1.410272
N9	H27	1.016605
N10	C13	1.304786
N11	C13	1.329181
N11	C15	1.317429
N12	C15	1.327696
N12	C22	1.308379
C14	C19	1.393532
C14	C17	1.397358
C16	C20	1.363340
C17	C18	1.390948
C18	C21	1.391063
C18	C24	1.495128
C19	C23	1.383736
C20	H28	1.079698
C20	C22	1.418085
C21	C23	1.383176
C21	H29	1.082098
C23	H30	1.080869
C24	H32	1.090723
C24	H33	1.087995
C24	H31	1.090987
C25	H35	1.089813
C25	H34	1.089909
C25	H36	1.085127
C26	H39	1.089302
C26	H37	1.086080
C26	H38	1.089452

Solvation input


CPCM Dielectric	-0.05743025Eh
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	-2434.69172423	Eh
Nuclear Repulsion	3050.82159468	Eh
Electronic Energy	-5485.51331891	Eh
One Electron Energy	-9415.70272346	Eh
Two Electron Energy	3930.18940455	Eh
Potential Energy	-4862.80388818	Eh
Kinetic Energy	2428.11216395	Eh
Virial Ratio	2.00270974
Dispersion correction	-0.022479637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.12884	21.05175	-4.07709
y	-8.55244	5.22507	-3.32738
z	19.78699	-16.81472	2.97228
μ [Debye]			15.36233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69172423	Eh
Final Single Point Energy	-2434.71420387
CPCM Dielectric	-0.05743025	Eh
Nuclear Repulsion	3050.82159468	Eh
Dispersion correction	-0.022479637	Eh

Report data

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