metosulam_CONF157_water

Title:	metosulam_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429846
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_CONF157_water
Cl	4.207156	1.305300	-1.357506
Cl	0.535140	-1.375822	1.536765
S	0.986458	-0.228772	-2.097464
O	-2.572919	1.927048	1.223464
O	1.220953	1.173284	-2.359861
O	1.025686	-1.225959	-3.143736
O	-5.312337	-1.903938	1.008792
N	-2.110912	0.155549	-0.068613
N	2.084241	-0.716015	-0.957111
N	-0.981520	0.665385	-0.562672
N	-1.339828	-1.431047	-1.360903
N	-3.392995	-1.828157	-0.217564
C	-0.590900	-0.335752	-1.304743
C	2.329766	0.108514	0.159800
C	-2.328117	-1.106402	-0.550002
C	-2.953936	0.742408	0.832054
C	3.281740	1.127215	0.084208
C	3.537011	1.985406	1.152291
C	1.661411	-0.076487	1.370026
C	-4.050440	0.020187	1.195476
C	2.823333	1.773146	2.326654
C	-4.222992	-1.267128	0.625046
C	1.906057	0.744968	2.453311
C	4.545360	3.085332	1.057031
C	-3.366864	2.596104	2.208163
C	-5.561839	-3.212123	0.496978
H	2.078877	-1.720139	-0.794036
H	-4.772235	0.402726	1.901560
H	3.001507	2.424171	3.172518
H	1.381642	0.592846	3.386119
H	5.549265	2.694868	0.884596
H	4.319507	3.767222	0.236447
H	4.565761	3.663839	1.978358
H	-3.407003	2.015960	3.129958
H	-4.375318	2.777283	1.836416
H	-2.871666	3.543444	2.394548
H	-4.772191	-3.908262	0.777751
H	-6.497209	-3.529347	0.948791
H	-5.669841	-3.203511	-0.587027

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	1.722396
Cl2	C19	1.727588
S3	C13	1.768590
S3	O6	1.445893
S3	N9	1.656182
S3	O5	1.445545
O4	C16	1.304511
O4	C25	1.430950
O7	C26	1.426728
O7	C22	1.318886
N8	N10	1.333999
N8	C16	1.366124
N8	C15	1.368004
N9	C14	1.409830
N9	H27	1.017294
N10	C13	1.305959
N11	C13	1.328051
N11	C15	1.318965
N12	C15	1.328687
N12	C22	1.309061
C14	C17	1.396324
C14	C19	1.394837
C16	C20	1.362351
C17	C18	1.393720
C18	C24	1.495219
C18	C21	1.390510
C19	C23	1.381357
C20	H28	1.079759
C20	C22	1.418571
C21	H29	1.082158
C21	C23	1.383686
C23	H30	1.080871
C24	H33	1.088085
C24	H32	1.090569
C24	H31	1.090881
C25	H35	1.089955
C25	H36	1.085087
C25	H34	1.089901
C26	H37	1.089489
C26	H38	1.086132
C26	H39	1.089406

Solvation input


CPCM Dielectric	-0.05730175Eh
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	-2434.69235002	Eh
Nuclear Repulsion	3036.98489030	Eh
Electronic Energy	-5471.67724032	Eh
One Electron Energy	-9387.88727282	Eh
Two Electron Energy	3916.21003250	Eh
Potential Energy	-4862.80441900	Eh
Kinetic Energy	2428.11206898	Eh
Virial Ratio	2.00271004
Dispersion correction	-0.022118414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.84870	14.24039	-2.60832
y	8.34327	-7.08692	1.25635
z	17.66349	-12.24270	5.42079
μ [Debye]			15.62052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69235002	Eh
Final Single Point Energy	-2434.71446843
CPCM Dielectric	-0.05730175	Eh
Nuclear Repulsion	3036.9848903	Eh
Dispersion correction	-0.022118414	Eh

Report data

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