metosulam_CONF160_water

Title:	metosulam_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429845
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_CONF160_water
Cl	4.185470	1.333732	-1.320923
Cl	0.504960	-1.409666	1.507369
S	1.010941	-0.265603	-2.127295
O	-2.477821	1.897347	1.231504
O	1.239584	1.134158	-2.405846
O	1.071461	-1.276743	-3.158994
O	-5.280708	-1.887369	1.031084
N	-2.074528	0.136442	-0.091634
N	2.094441	-0.727925	-0.961659
N	-0.944658	0.634024	-0.593919
N	-1.337092	-1.452814	-1.399992
N	-3.382820	-1.830375	-0.231709
C	-0.572963	-0.367291	-1.345442
C	2.298344	0.105287	0.157754
C	-2.313177	-1.120743	-0.576467
C	-2.887339	0.723819	0.835282
C	3.228971	1.144640	0.098737
C	3.438786	2.015789	1.166663
C	1.608281	-0.088284	1.354911
C	-3.986365	0.013475	1.213218
C	2.704974	1.793285	2.326422
C	-4.188606	-1.265055	0.631801
C	1.810359	0.743734	2.438843
C	4.420121	3.141142	1.085949
C	-3.225026	2.561906	2.254728
C	-5.566081	-3.186048	0.514414
H	2.102773	-1.731364	-0.794302
H	-4.688154	0.397052	1.938745
H	2.847936	2.453607	3.171846
H	1.269264	0.583643	3.360778
H	4.401084	3.728991	2.001532
H	5.438260	2.776281	0.943224
H	4.197127	3.808806	0.252912
H	-3.244494	1.965201	3.166543
H	-4.241729	2.769239	1.921245
H	-2.704984	3.495912	2.441202
H	-4.784038	-3.899481	0.771991
H	-6.496962	-3.489085	0.985184
H	-5.698813	-3.165753	-0.566645

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	1.722231
Cl2	C19	1.728181
S3	C13	1.769290
S3	O5	1.445406
S3	N9	1.657233
S3	O6	1.445846
O4	C16	1.304555
O4	C25	1.430714
O7	C26	1.426518
O7	C22	1.318859
N8	N10	1.332848
N8	C16	1.365594
N8	C15	1.368404
N9	C14	1.410285
N9	H27	1.017334
N10	C13	1.305977
N11	C13	1.328619
N11	C15	1.319548
N12	C15	1.329124
N12	C22	1.309400
C14	C19	1.395293
C14	C17	1.396354
C16	C20	1.362088
C17	C18	1.394055
C18	C24	1.495310
C18	C21	1.390334
C19	C23	1.381303
C20	H28	1.079828
C20	C22	1.419009
C21	H29	1.082222
C21	C23	1.383666
C23	H30	1.080915
C24	H31	1.088219
C24	H33	1.090620
C24	H32	1.090918
C25	H35	1.089900
C25	H36	1.085165
C25	H34	1.089882
C26	H37	1.089460
C26	H38	1.086276
C26	H39	1.089366

Solvation input


CPCM Dielectric	-0.05726638Eh
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	-2434.69168172	Eh
Nuclear Repulsion	3046.24058890	Eh
Electronic Energy	-5480.93227062	Eh
One Electron Energy	-9406.34792982	Eh
Two Electron Energy	3925.41565920	Eh
Potential Energy	-4862.79651893	Eh
Kinetic Energy	2428.10483721	Eh
Virial Ratio	2.00271275
Dispersion correction	-0.022362675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90987	14.30005	-2.60983
y	8.59544	-7.28815	1.30729
z	18.00341	-12.51339	5.49003
μ [Debye]			15.80431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69168172	Eh
Final Single Point Energy	-2434.7140444
CPCM Dielectric	-0.05726638	Eh
Nuclear Repulsion	3046.2405889	Eh
Dispersion correction	-0.022362675	Eh

Report data

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