metosulam_CONF151_water

Title:	metosulam_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429850
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_CONF151_water
Cl	4.201890	1.920640	0.249499
Cl	0.657100	-2.059187	-0.544368
S	0.887876	1.704009	-1.288101
O	-3.763070	-0.693967	-2.445518
O	1.202932	2.701492	-0.290855
O	0.746813	2.035604	-2.690127
O	-4.548632	-1.583870	2.121045
N	-2.368224	-0.058136	-0.809915
N	2.040766	0.520062	-1.216906
N	-1.477064	0.507014	-1.629542
N	-0.840825	0.729043	0.539847
N	-2.682174	-0.431268	1.507592
C	-0.612069	0.937089	-0.752940
C	2.389106	-0.058649	0.021017
C	-1.978052	0.063490	0.495380
C	-3.530877	-0.684756	-1.161435
C	3.363828	0.531420	0.827775
C	3.712027	0.008443	2.073429
C	1.806222	-1.248943	0.458731
C	-4.271826	-1.204086	-0.141875
C	3.079128	-1.163636	2.474027
C	-3.789458	-1.049910	1.183822
C	2.149069	-1.806237	1.675587
C	4.734373	0.661851	2.948630
C	-4.974199	-1.303239	-2.903651
C	-4.137913	-1.478077	3.483477
H	2.020560	-0.101586	-2.021220
H	-5.201521	-1.722421	-0.324234
H	3.331811	-1.593683	3.434955
H	1.690472	-2.728309	2.004885
H	4.841731	0.112505	3.882685
H	5.713336	0.697965	2.467433
H	4.456283	1.688405	3.191717
H	-4.974626	-1.187452	-3.982657
H	-5.843932	-0.799522	-2.481523
H	-4.994827	-2.362789	-2.648892
H	-4.906056	-1.984566	4.061594
H	-3.178921	-1.968865	3.650694
H	-4.073854	-0.438126	3.802270

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	1.722406
Cl2	C19	1.727190
S3	C13	1.767597
S3	O5	1.445245
S3	O6	1.447595
S3	N9	1.654072
O4	C16	1.304940
O4	C25	1.431060
O7	C22	1.319032
O7	C26	1.426921
N8	C15	1.367780
N8	C16	1.366741
N8	N10	1.336170
N9	H27	1.016748
N9	C14	1.410213
N10	C13	1.304458
N11	C13	1.329252
N11	C15	1.318417
N12	C22	1.309054
N12	C15	1.328588
C14	C19	1.395760
C14	C17	1.396110
C16	C20	1.363162
C17	C18	1.395135
C18	C21	1.390974
C18	C24	1.496031
C19	C23	1.381615
C20	C22	1.419127
C20	H28	1.079935
C21	C23	1.383999
C21	H29	1.082669
C23	H30	1.081187
C24	H31	1.088929
C24	H32	1.091432
C24	H33	1.090981
C25	H34	1.085201
C25	H36	1.089942
C25	H35	1.090119
C26	H38	1.090183
C26	H37	1.086643
C26	H39	1.089601

Solvation input


CPCM Dielectric	-0.05671654Eh
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	-2434.69207046	Eh
Nuclear Repulsion	3021.30166082	Eh
Electronic Energy	-5455.99373128	Eh
One Electron Energy	-9356.95575614	Eh
Two Electron Energy	3900.96202487	Eh
Potential Energy	-4862.77354975	Eh
Kinetic Energy	2428.08147929	Eh
Virial Ratio	2.00272256
Dispersion correction	-0.021844505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83678	13.83315	-3.00363
y	-11.45838	7.10317	-4.35521
z	14.11066	-12.81345	1.29721
μ [Debye]			13.84577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69207046	Eh
Final Single Point Energy	-2434.71391496
CPCM Dielectric	-0.05671654	Eh
Nuclear Repulsion	3021.30166082	Eh
Dispersion correction	-0.021844505	Eh

Report data

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