metosulam_CONF80_gas

Title:	metosulam_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429878
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_CONF80_gas
Cl	4.126321	1.956395	0.226734
Cl	0.679523	-2.143670	-0.328253
S	0.835599	1.646672	-1.242045
O	-3.785362	-1.142477	-2.485873
O	1.130057	2.633676	-0.241325
O	0.711764	1.929763	-2.648797
O	-4.585093	-1.852468	2.047417
N	-2.382854	-0.256724	-0.838433
N	1.985742	0.439436	-1.131572
N	-1.471402	0.328092	-1.627231
N	-0.940001	0.623416	0.554635
N	-2.769271	-0.610747	1.478981
C	-0.656801	0.830670	-0.731846
C	2.371474	-0.079251	0.116143
C	-2.046454	-0.087501	0.494261
C	-3.488781	-0.959393	-1.219791
C	3.354794	0.564685	0.870331
C	3.760545	0.085539	2.115176
C	1.833268	-1.265715	0.614600
C	-4.236382	-1.499218	-0.216425
C	3.175344	-1.087072	2.575292
C	-3.818693	-1.298568	1.125878
C	2.232034	-1.775277	1.833905
C	4.803305	0.792748	2.923572
C	-3.652214	-0.088464	-3.449392
C	-4.230402	-1.656054	3.409298
H	1.915081	-0.225752	-1.892089
H	-5.127319	-2.063235	-0.446250
H	3.476318	-1.481257	3.537380
H	1.802545	-2.694955	2.204277
H	4.503463	1.816259	3.149948
H	4.977595	0.276196	3.865869
H	5.752917	0.848746	2.390478
H	-2.628461	0.006358	-3.799111
H	-3.982661	0.867380	-3.041857
H	-4.305662	-0.370471	-4.270294
H	-4.233580	-0.598980	3.675550
H	-4.984003	-2.183595	3.987298
H	-3.243626	-2.063621	3.629070

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	1.716487
Cl2	C19	1.729423
S3	C13	1.775787
S3	O5	1.436079
S3	O6	1.440287
S3	N9	1.671063
O4	C16	1.313181
O4	C25	1.434239
O7	C22	1.320382
O7	C26	1.420952
N8	N10	1.339760
N8	C15	1.384874
N8	C16	1.364644
N9	H27	1.012845
N9	C14	1.405211
N10	C13	1.310677
N11	C13	1.333488
N11	C15	1.316543
N12	C15	1.328881
N12	C22	1.303482
C14	C19	1.394927
C14	C17	1.396557
C16	C20	1.362740
C17	C18	1.394222
C18	C21	1.388951
C18	C24	1.496996
C19	C23	1.380352
C20	C22	1.420036
C20	H28	1.079214
C21	C23	1.383154
C21	H29	1.082396
C23	H30	1.080483
C24	H32	1.088635
C24	H33	1.090453
C24	H31	1.090287
C25	H34	1.085986
C25	H35	1.090375
C25	H36	1.086463
C26	H39	1.090017
C26	H38	1.086415
C26	H37	1.090094

Total SCF energy

	Value	Units
Total Energy	-2434.65313442	Eh
Nuclear Repulsion	3030.82310044	Eh
Electronic Energy	-5465.47623486	Eh
One Electron Energy	-9374.30875378	Eh
Two Electron Energy	3908.83251893	Eh
Potential Energy	-4862.75716136	Eh
Kinetic Energy	2428.10402693	Eh
Virial Ratio	2.00269721
Dispersion correction	-0.022342268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.33265	11.00642	-1.32623
y	-6.69989	4.74343	-1.95646
z	11.84013	-11.08887	0.75126
μ [Debye]			6.30397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65313442	Eh
Final Single Point Energy	-2434.67547669
Nuclear Repulsion	3030.82310044	Eh
Dispersion correction	-0.022342268	Eh

Report data

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