metosulam_CONF184_octanol

Title:	metosulam_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429859
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_CONF184_octanol
Cl	4.412981	0.797759	-1.364686
Cl	0.497658	-1.117047	1.796806
S	1.040370	-0.372806	-1.950610
O	-2.850995	2.087977	0.773844
O	1.326166	1.018613	-2.213532
O	1.074683	-1.385236	-2.979980
O	-5.398125	-1.875832	0.982758
N	-2.200957	0.156399	-0.157742
N	2.067734	-0.875478	-0.764646
N	-1.054626	0.643618	-0.640886
N	-1.282810	-1.549347	-1.164819
N	-3.405706	-1.882156	-0.112142
C	-0.572528	-0.423743	-1.221001
C	2.436932	-0.002635	0.275023
C	-2.344482	-1.172633	-0.477199
C	-3.142237	0.834837	0.560544
C	3.507448	0.876894	0.098509
C	3.886709	1.793354	1.077390
C	1.773033	0.008546	1.501579
C	-4.238337	0.122895	0.950174
C	3.174761	1.778508	2.272117
C	-4.314472	-1.244636	0.578840
C	2.139584	0.889375	2.501113
C	5.012905	2.755038	0.867749
C	-3.773067	2.880589	1.523446
C	-5.547287	-3.253808	0.648739
H	2.080897	-1.877175	-0.594761
H	-5.034450	0.572851	1.524519
H	3.446530	2.477495	3.052760
H	1.618453	0.890319	3.448404
H	5.135035	3.396243	1.739033
H	5.959353	2.239757	0.697610
H	4.834654	3.396527	0.003339
H	-4.734868	2.947533	1.013367
H	-3.329380	3.869393	1.589716
H	-3.909931	2.476736	2.527416
H	-5.575423	-3.403208	-0.430801
H	-4.746400	-3.858421	1.074999
H	-6.497156	-3.559139	1.079562

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	1.722554
Cl2	C19	1.726470
S3	C13	1.770978
S3	N9	1.647625
S3	O6	1.444228
S3	O5	1.444595
O4	C16	1.304101
O4	C25	1.428410
O7	C22	1.317521
O7	C26	1.425705
N8	N10	1.335996
N8	C16	1.364632
N8	C15	1.374401
N9	H27	1.016086
N9	C14	1.406796
N10	C13	1.306986
N11	C13	1.332157
N11	C15	1.319804
N12	C22	1.307572
N12	C15	1.327737
C14	C17	1.396686
C14	C19	1.394750
C16	C20	1.363858
C17	C18	1.393537
C18	C21	1.390850
C18	C24	1.495695
C19	C23	1.381770
C20	H28	1.079874
C20	C22	1.419094
C21	C23	1.383686
C21	H29	1.082518
C23	H30	1.081175
C24	H32	1.090975
C24	H33	1.091094
C24	H31	1.088667
C25	H34	1.090744
C25	H35	1.085810
C25	H36	1.090773
C26	H39	1.086778
C26	H38	1.090263
C26	H37	1.090192

Solvation input


CPCM Dielectric	-0.04843142Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69311445	Eh
Nuclear Repulsion	3010.60715658	Eh
Electronic Energy	-5445.30027103	Eh
One Electron Energy	-9335.22348392	Eh
Two Electron Energy	3889.92321289	Eh
Potential Energy	-4862.75638564	Eh
Kinetic Energy	2428.06327119	Eh
Virial Ratio	2.00273051
Dispersion correction	-0.021640836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.75251	14.20834	-2.54416
y	9.28170	-7.77953	1.50217
z	14.89801	-10.29829	4.59972
μ [Debye]			13.89568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69311445	Eh
Final Single Point Energy	-2434.71475528
CPCM Dielectric	-0.04843142	Eh
Nuclear Repulsion	3010.60715658	Eh
Dispersion correction	-0.021640836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License