metosulam_CONF164_water

Title:	metosulam_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429843
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_CONF164_water
Cl	0.228284	-2.068447	0.028941
Cl	4.659024	0.933767	-0.629110
S	1.203934	1.060026	-1.920566
O	-3.944674	-0.470399	-1.853923
O	1.865164	2.206538	-1.341525
O	0.954519	0.953500	-3.341528
O	-4.189325	0.310789	2.790952
N	-2.238856	0.355082	-0.654714
N	2.074498	-0.292023	-1.506249
N	-1.385020	0.415331	-1.681410
N	-0.413415	1.168659	0.228392
N	-2.268329	0.797818	1.672031
C	-0.337439	0.897067	-1.070369
C	2.407379	-0.492987	-0.149775
C	-1.646596	0.790952	0.498652
C	-3.529475	-0.094690	-0.676016
C	1.608035	-1.267351	0.696005
C	1.879410	-1.427600	2.050674
C	3.557599	0.083520	0.385230
C	-4.191211	-0.097310	0.515844
C	3.009914	-0.785975	2.546353
C	-3.500344	0.356848	1.668135
C	3.851882	-0.051481	1.730962
C	0.990653	-2.230939	2.945838
C	-5.278544	-0.978193	-1.966256
C	-3.551001	0.714007	4.001967
H	1.787607	-1.116349	-2.029464
H	-5.211270	-0.442169	0.594963
H	3.245803	-0.878852	3.598600
H	4.738969	0.409303	2.142399
H	1.368168	-2.220636	3.966246
H	-0.024946	-1.831951	2.960591
H	0.924982	-3.270723	2.623160
H	-5.409785	-1.237739	-3.011852
H	-6.006896	-0.217850	-1.684190
H	-5.406791	-1.867606	-1.349655
H	-2.695590	0.079289	4.229246
H	-3.229865	1.753665	3.959297
H	-4.301084	0.599523	4.778640

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	1.729289
Cl2	C19	1.721901
S3	C13	1.767830
S3	O5	1.444646
S3	O6	1.446613
S3	N9	1.660595
O4	C25	1.431671
O4	C16	1.304229
O7	C22	1.318156
O7	C26	1.427095
N8	N10	1.336701
N8	C15	1.367848
N8	C16	1.366911
N9	C14	1.411105
N9	H27	1.017631
N10	C13	1.304939
N11	C13	1.329028
N11	C15	1.317740
N12	C22	1.308561
N12	C15	1.327937
C14	C19	1.393412
C14	C17	1.397832
C16	C20	1.363243
C17	C18	1.390846
C18	C21	1.391194
C18	C24	1.495514
C19	C23	1.384132
C20	H28	1.079680
C20	C22	1.418214
C21	C23	1.383204
C21	H29	1.082356
C23	H30	1.080984
C24	H33	1.090681
C24	H31	1.088052
C24	H32	1.091261
C25	H36	1.089816
C25	H35	1.090036
C25	H34	1.085292
C26	H38	1.088962
C26	H39	1.085796
C26	H37	1.089151

Solvation input


CPCM Dielectric	-0.05701901Eh
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	-2434.69117553	Eh
Nuclear Repulsion	3060.31672733	Eh
Electronic Energy	-5495.00790286	Eh
One Electron Energy	-9434.61548237	Eh
Two Electron Energy	3939.60757951	Eh
Potential Energy	-4862.80026124	Eh
Kinetic Energy	2428.10908571	Eh
Virial Ratio	2.00271079
Dispersion correction	-0.022803203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.44718	21.25362	-4.19356
y	-8.30179	5.05619	-3.24560
z	20.07725	-16.99717	3.08009
μ [Debye]			15.58742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69117553	Eh
Final Single Point Energy	-2434.71397873
CPCM Dielectric	-0.05701901	Eh
Nuclear Repulsion	3060.31672733	Eh
Dispersion correction	-0.022803203	Eh

Report data

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