metosulam_CONF182_octanol

Title:	metosulam_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429861
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_CONF182_octanol
Cl	4.244680	0.839203	1.742706
Cl	0.610246	-1.110574	-1.722176
S	0.859414	-0.395498	2.074537
O	-2.634972	2.052327	-1.115985
O	0.815801	-1.428097	3.084372
O	1.120065	0.991092	2.384882
O	-5.243334	-1.859361	-1.511064
N	-2.162432	0.142110	-0.049549
N	1.981115	-0.872410	0.958599
N	-1.067660	0.621340	0.546956
N	-1.409814	-1.548637	1.108226
N	-3.403751	-1.868479	-0.176219
C	-0.681939	-0.437634	1.209366
C	2.399043	0.027517	-0.039531
C	-2.375550	-1.170102	0.290799
C	-2.990072	0.816800	-0.898630
C	3.428970	0.932637	0.228080
C	3.841993	1.886218	-0.700313
C	1.820919	0.048705	-1.309084
C	-4.050593	0.117292	-1.394316
C	3.209661	1.883679	-1.938920
C	-4.205047	-1.235824	-0.993531
C	2.224312	0.967011	-2.259667
C	4.925778	2.870919	-0.395979
C	-3.445871	2.845687	-1.985196
C	-5.460789	-3.225041	-1.162215
H	1.986337	-1.867574	0.752750
H	-4.757209	0.566231	-2.076373
H	3.508010	2.612486	-2.681648
H	1.768692	0.976229	-3.240113
H	4.696395	3.460315	0.492839
H	5.881402	2.375673	-0.216394
H	5.060019	3.560605	-1.227550
H	-3.468003	2.423047	-2.990270
H	-2.978299	3.825093	-2.014774
H	-4.460073	2.938959	-1.595364
H	-6.352569	-3.527528	-1.704624
H	-4.623345	-3.853859	-1.464897
H	-5.630882	-3.342868	-0.091957

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	1.722848
Cl2	C19	1.726355
S3	C13	1.768068
S3	N9	1.652566
S3	O5	1.444967
S3	O6	1.444605
O4	C16	1.303789
O4	C25	1.429162
O7	C22	1.317072
O7	C26	1.426206
N8	N10	1.335667
N8	C16	1.364234
N8	C15	1.372281
N9	H27	1.016244
N9	C14	1.407408
N10	C13	1.307285
N11	C13	1.332051
N11	C15	1.320652
N12	C22	1.307795
N12	C15	1.327793
C14	C17	1.396999
C14	C19	1.395149
C16	C20	1.363716
C17	C18	1.393491
C18	C24	1.495609
C18	C21	1.390682
C19	C23	1.381890
C20	H28	1.079840
C20	C22	1.419651
C21	C23	1.383500
C21	H29	1.082505
C23	H30	1.081179
C24	H32	1.091209
C24	H31	1.090872
C24	H33	1.088668
C25	H36	1.090539
C25	H35	1.085695
C25	H34	1.090545
C26	H37	1.086728
C26	H38	1.090111
C26	H39	1.090077

Solvation input


CPCM Dielectric	-0.04831868Eh
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	-2434.69235087	Eh
Nuclear Repulsion	3023.22619570	Eh
Electronic Energy	-5457.91854657	Eh
One Electron Energy	-9360.38297972	Eh
Two Electron Energy	3902.46443315	Eh
Potential Energy	-4862.76148032	Eh
Kinetic Energy	2428.06912945	Eh
Virial Ratio	2.00272777
Dispersion correction	-0.021914584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31348	13.17028	-2.14320
y	9.62878	-8.04826	1.58052
z	-16.78313	11.84464	-4.93849
μ [Debye]			14.26129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69235087	Eh
Final Single Point Energy	-2434.71426545
CPCM Dielectric	-0.04831868	Eh
Nuclear Repulsion	3023.2261957	Eh
Dispersion correction	-0.021914584	Eh

Report data

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