metosulam_CONF166_octanol

Title:	metosulam_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429862
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_CONF166_octanol
Cl	0.454687	1.744902	1.053472
Cl	4.559991	-0.954281	-1.158039
S	1.137169	-0.110807	-2.231835
O	-3.797065	1.762594	-1.261140
O	0.936284	0.700804	-3.410742
O	1.660191	-1.454208	-2.297530
O	-4.277022	-1.136699	2.429405
N	-2.243746	0.263209	-0.663239
N	2.121407	0.769561	-1.226594
N	-1.372736	0.617812	-1.613593
N	-0.554446	-1.084468	-0.359926
N	-2.409025	-1.264325	1.139692
C	-0.403337	-0.222589	-1.365958
C	2.449563	0.244019	0.039933
C	-1.747199	-0.761729	0.104050
C	-3.467554	0.818925	-0.424306
C	1.714513	0.566509	1.184307
C	1.962828	-0.009157	2.425508
C	3.525322	-0.631288	0.178776
C	-4.161463	0.323666	0.640606
C	3.011045	-0.920943	2.497267
C	-3.569866	-0.720560	1.398837
C	3.798914	-1.220748	1.400707
C	1.128642	0.307308	3.626046
C	-5.051576	2.421679	-1.079211
C	-3.745087	-2.178713	3.244916
H	1.967199	1.772140	-1.291304
H	-5.132946	0.708687	0.912995
H	3.226753	-1.398420	3.444545
H	4.625740	-1.910518	1.499032
H	1.467468	-0.264906	4.487864
H	1.177111	1.365128	3.888497
H	0.078291	0.062831	3.456245
H	-5.095266	2.915800	-0.107909
H	-5.880008	1.719715	-1.180114
H	-5.112022	3.166991	-1.866525
H	-3.612441	-3.101074	2.679285
H	-2.793446	-1.890273	3.691917
H	-4.478727	-2.339933	4.030184

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	1.729997
Cl2	C19	1.721028
S3	C13	1.770705
S3	O6	1.443120
S3	N9	1.659603
S3	O5	1.445299
O4	C25	1.428737
O4	C16	1.303603
O7	C26	1.426116
O7	C22	1.317312
N8	C16	1.365143
N8	N10	1.337002
N8	C15	1.373240
N9	C14	1.409954
N9	H27	1.016431
N10	C13	1.306649
N11	C13	1.333330
N11	C15	1.319884
N12	C15	1.327844
N12	C22	1.307818
C14	C17	1.397816
C14	C19	1.393807
C16	C20	1.364122
C17	C18	1.390551
C18	C24	1.495763
C18	C21	1.391137
C19	C23	1.383991
C20	H28	1.079915
C20	C22	1.419616
C21	C23	1.383136
C21	H29	1.082520
C23	H30	1.081245
C24	H32	1.090969
C24	H33	1.091714
C24	H31	1.088560
C25	H34	1.090638
C25	H36	1.085821
C25	H35	1.090520
C26	H37	1.090084
C26	H39	1.086676
C26	H38	1.090242

Solvation input


CPCM Dielectric	-0.04792389Eh
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	-2434.69071312	Eh
Nuclear Repulsion	3059.22906387	Eh
Electronic Energy	-5493.91977699	Eh
One Electron Energy	-9432.32691521	Eh
Two Electron Energy	3938.40713822	Eh
Potential Energy	-4862.75015981	Eh
Kinetic Energy	2428.05944669	Eh
Virial Ratio	2.00273110
Dispersion correction	-0.022889598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.98699	21.28002	-3.70697
y	-0.07045	1.74580	1.67535
z	22.20509	-18.08003	4.12506
μ [Debye]			14.72588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69071312	Eh
Final Single Point Energy	-2434.71360272
CPCM Dielectric	-0.04792389	Eh
Nuclear Repulsion	3059.22906387	Eh
Dispersion correction	-0.022889598	Eh

Report data

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