metosulam_CONF198_water

Title:	metosulam_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429836
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_CONF198_water
Cl	4.134861	2.325017	0.094800
Cl	0.883302	-1.942780	-0.370469
S	0.633117	1.876558	-0.666063
O	-3.367110	-0.920480	-2.849479
O	0.925745	2.467599	0.621154
O	0.420999	2.677249	-1.853916
O	-4.938196	-2.227752	1.400492
N	-2.402212	-0.277540	-0.929077
N	1.855073	0.829801	-1.017111
N	-1.452929	0.457085	-1.513117
N	-1.249398	0.522765	0.747462
N	-3.109697	-0.877818	1.249439
C	-0.818155	0.882884	-0.455340
C	2.554801	0.150077	-0.002067
C	-2.279479	-0.237776	0.433364
C	-3.392553	-0.988878	-1.545982
C	3.660526	0.749549	0.604702
C	4.411657	0.104336	1.585232
C	2.213891	-1.144440	0.385855
C	-4.253887	-1.660493	-0.731376
C	4.022034	-1.182276	1.941559
C	-4.063484	-1.562562	0.671350
C	2.942963	-1.814638	1.349872
C	5.601072	0.747940	2.223124
C	-4.368670	-1.637456	-3.578071
C	-4.844910	-2.158653	2.822500
H	1.785007	0.382336	-1.927320
H	-5.067725	-2.248687	-1.128683
H	4.588662	-1.709953	2.697659
H	2.672372	-2.819776	1.640995
H	6.052185	0.076971	2.951237
H	6.362915	1.000809	1.484809
H	5.332202	1.670881	2.738149
H	-5.364852	-1.270619	-3.330507
H	-4.302610	-2.706618	-3.377010
H	-4.162705	-1.451334	-4.627169
H	-5.660658	-2.769373	3.198339
H	-3.898252	-2.559866	3.182309
H	-4.965961	-1.136608	3.180385

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	1.722525
Cl2	C19	1.726221
S3	C13	1.771435
S3	N9	1.646849
S3	O6	1.448135
S3	O5	1.446336
O4	C16	1.305538
O4	C25	1.431092
O7	C22	1.318805
O7	C26	1.426739
N8	C15	1.368536
N8	N10	1.334884
N8	C16	1.366510
N9	H27	1.016668
N9	C14	1.407820
N10	C13	1.305042
N11	C13	1.327550
N11	C15	1.318388
N12	C15	1.328493
N12	C22	1.308729
C14	C19	1.393728
C14	C17	1.396482
C16	C20	1.362551
C17	C18	1.393534
C18	C21	1.390736
C18	C24	1.495273
C19	C23	1.382042
C20	C22	1.418973
C20	H28	1.079888
C21	H29	1.082219
C21	C23	1.383607
C23	H30	1.080867
C24	H32	1.090622
C24	H33	1.090579
C24	H31	1.088049
C25	H36	1.085205
C25	H35	1.089907
C25	H34	1.090062
C26	H38	1.089310
C26	H37	1.086130
C26	H39	1.089638

Solvation input


CPCM Dielectric	-0.05806724Eh
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	-2434.69285399	Eh
Nuclear Repulsion	2981.56782075	Eh
Electronic Energy	-5416.26067474	Eh
One Electron Energy	-9277.50511316	Eh
Two Electron Energy	3861.24443842	Eh
Potential Energy	-4862.78679001	Eh
Kinetic Energy	2428.09393601	Eh
Virial Ratio	2.00271774
Dispersion correction	-0.021123919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.28893	11.28816	-2.00078
y	-14.70385	9.93532	-4.76853
z	7.05226	-7.55445	-0.50219
μ [Debye]			13.20614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69285399	Eh
Final Single Point Energy	-2434.71397791
CPCM Dielectric	-0.05806724	Eh
Nuclear Repulsion	2981.56782075	Eh
Dispersion correction	-0.021123919	Eh

Report data

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