metosulam_CONF166_water

Title:	metosulam_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429841
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_CONF166_water
Cl	0.399848	1.680955	1.075021
Cl	4.574638	-0.897031	-1.161528
S	1.132375	-0.122218	-2.224928
O	-3.797113	1.760741	-1.281705
O	0.934595	0.677430	-3.414461
O	1.674904	-1.460005	-2.285718
O	-4.274800	-1.114627	2.425580
N	-2.246106	0.255091	-0.685556
N	2.102626	0.774866	-1.219334
N	-1.372421	0.601770	-1.634938
N	-0.564677	-1.104897	-0.371991
N	-2.406613	-1.258494	1.129728
C	-0.411862	-0.241601	-1.371597
C	2.437940	0.245484	0.045448
C	-1.750824	-0.759501	0.087875
C	-3.467166	0.818758	-0.441734
C	1.696516	0.542622	1.192560
C	1.964386	-0.030861	2.430898
C	3.535124	-0.603498	0.179007
C	-4.156040	0.332698	0.629226
C	3.035927	-0.915252	2.497295
C	-3.565509	-0.708474	1.390640
C	3.826967	-1.191837	1.396953
C	1.126799	0.260880	3.634952
C	-5.045088	2.432648	-1.083601
C	-3.750785	-2.150579	3.255392
H	1.901662	1.770920	-1.262415
H	-5.123548	0.725444	0.904263
H	3.266318	-1.388840	3.442689
H	4.670928	-1.860901	1.489694
H	1.484407	-0.304759	4.492900
H	1.150009	1.319105	3.897907
H	0.082547	-0.008866	3.467261
H	-5.069492	2.924045	-0.110946
H	-5.878728	1.736351	-1.172721
H	-5.108186	3.178184	-1.869583
H	-3.621155	-3.079181	2.700718
H	-2.801530	-1.860128	3.704577
H	-4.488785	-2.299715	4.038171

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	1.729441
Cl2	C19	1.721565
S3	C13	1.768359
S3	O6	1.444890
S3	N9	1.660532
S3	O5	1.446908
O4	C25	1.431134
O4	C16	1.304511
O7	C26	1.427017
O7	C22	1.318770
N8	C16	1.366805
N8	N10	1.335978
N8	C15	1.368538
N9	C14	1.411508
N9	H27	1.017038
N10	C13	1.305104
N11	C13	1.329603
N11	C15	1.318226
N12	C15	1.328349
N12	C22	1.309060
C14	C17	1.397808
C14	C19	1.393708
C16	C20	1.362996
C17	C18	1.390726
C18	C24	1.495463
C18	C21	1.390955
C19	C23	1.383730
C20	H28	1.079799
C20	C22	1.418632
C21	C23	1.383111
C21	H29	1.082190
C23	H30	1.080980
C24	H32	1.090653
C24	H33	1.091488
C24	H31	1.088074
C25	H34	1.090011
C25	H36	1.085160
C25	H35	1.089829
C26	H37	1.089389
C26	H39	1.086107
C26	H38	1.089594

Solvation input


CPCM Dielectric	-0.05696625Eh
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	-2434.69076017	Eh
Nuclear Repulsion	3062.05053115	Eh
Electronic Energy	-5496.74129132	Eh
One Electron Energy	-9438.07168378	Eh
Two Electron Energy	3941.33039246	Eh
Potential Energy	-4862.78611652	Eh
Kinetic Energy	2428.09535635	Eh
Virial Ratio	2.00271629
Dispersion correction	-0.022901874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.87732	20.98273	-3.89459
y	0.00383	1.78992	1.79375
z	22.26400	-17.87527	4.38873
μ [Debye]			15.59561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69076017	Eh
Final Single Point Energy	-2434.71366204
CPCM Dielectric	-0.05696625	Eh
Nuclear Repulsion	3062.05053115	Eh
Dispersion correction	-0.022901874	Eh

Report data

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