metosulam_CONF155_octanol

Title:	metosulam_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429868
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_CONF155_octanol
Cl	4.183710	1.326473	-1.332866
Cl	0.568284	-1.452745	1.539124
S	1.032047	-0.314111	-2.119336
O	-2.411583	1.856069	1.276406
O	1.249706	1.084049	-2.406704
O	1.090911	-1.341404	-3.132719
O	-5.322196	-1.844651	1.001735
N	-2.046456	0.097064	-0.056236
N	2.118234	-0.755463	-0.948184
N	-0.905553	0.579160	-0.551093
N	-1.343340	-1.478216	-1.394595
N	-3.415648	-1.823488	-0.240435
C	-0.550207	-0.410080	-1.329150
C	2.318295	0.087168	0.162937
C	-2.322685	-1.144900	-0.571983
C	-2.852156	0.700180	0.864444
C	3.229260	1.143123	0.088618
C	3.420946	2.034118	1.143740
C	1.635419	-0.105321	1.364547
C	-3.977794	0.019559	1.222200
C	2.691264	1.813892	2.306439
C	-4.211355	-1.246424	0.622750
C	1.820525	0.746484	2.435833
C	4.380236	3.177161	1.046899
C	-3.161078	2.551691	2.273211
C	-5.625883	-3.129792	0.464809
H	2.167030	-1.758359	-0.789750
H	-4.677775	0.415311	1.943097
H	2.819079	2.489947	3.142142
H	1.284077	0.587934	3.361055
H	4.149960	3.825352	0.200315
H	4.345235	3.782847	1.950682
H	5.406803	2.830706	0.917393
H	-2.616114	3.470887	2.465702
H	-3.223509	1.967063	3.191671
H	-4.162264	2.791634	1.913578
H	-4.860798	-3.862301	0.722805
H	-6.569744	-3.420867	0.918244
H	-5.740967	-3.094524	-0.618588

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	1.721978
Cl2	C19	1.727659
S3	C13	1.771195
S3	O5	1.443886
S3	N9	1.657163
S3	O6	1.444209
O4	C16	1.303801
O4	C25	1.428024
O7	C26	1.425518
O7	C22	1.317373
N8	N10	1.333776
N8	C16	1.364021
N8	C15	1.372870
N9	C14	1.408773
N9	H27	1.016505
N10	C13	1.307761
N11	C13	1.332013
N11	C15	1.321706
N12	C15	1.328523
N12	C22	1.308144
C14	C19	1.395435
C14	C17	1.396575
C16	C20	1.363193
C17	C18	1.394237
C18	C24	1.495380
C18	C21	1.390253
C19	C23	1.381119
C20	H28	1.079947
C20	C22	1.420072
C21	H29	1.082491
C21	C23	1.383578
C23	H30	1.081180
C24	H32	1.088533
C24	H33	1.091166
C24	H31	1.090818
C25	H36	1.090542
C25	H34	1.085799
C25	H35	1.090530
C26	H37	1.090177
C26	H38	1.086831
C26	H39	1.090063

Solvation input


CPCM Dielectric	-0.04810929Eh
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	-2434.69137360	Eh
Nuclear Repulsion	3044.63429428	Eh
Electronic Energy	-5479.32566787	Eh
One Electron Energy	-9403.03328611	Eh
Two Electron Energy	3923.70761824	Eh
Potential Energy	-4862.76284861	Eh
Kinetic Energy	2428.07147502	Eh
Virial Ratio	2.00272640
Dispersion correction	-0.022382247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.17048	14.70312	-2.46737
y	9.12334	-7.76422	1.35912
z	17.67688	-12.52078	5.15609
μ [Debye]			14.93410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.6913736	Eh
Final Single Point Energy	-2434.71375584
CPCM Dielectric	-0.04810929	Eh
Nuclear Repulsion	3044.63429428	Eh
Dispersion correction	-0.022382247	Eh

Report data

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