metosulam_CONF152_octanol

Title:	metosulam_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429869
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_CONF152_octanol
Cl	4.190766	1.911459	0.260242
Cl	0.646892	-2.091573	-0.404556
S	0.872455	1.672500	-1.220098
O	-3.738229	-0.770317	-2.441392
O	1.185547	2.655432	-0.210695
O	0.748530	2.005366	-2.621692
O	-4.705274	-1.477503	2.122874
N	-2.405149	-0.084519	-0.778653
N	2.015200	0.476323	-1.140522
N	-1.487516	0.453218	-1.588182
N	-0.912021	0.734534	0.586270
N	-2.807684	-0.373324	1.536476
C	-0.641766	0.914935	-0.706454
C	2.384545	-0.079534	0.099656
C	-2.058716	0.082476	0.540082
C	-3.556560	-0.715157	-1.151125
C	3.376106	0.524250	0.875541
C	3.760472	0.014221	2.115376
C	1.814262	-1.264590	0.566740
C	-4.341447	-1.192186	-0.142740
C	3.141534	-1.155114	2.544436
C	-3.908102	-0.990749	1.193779
C	2.189711	-1.807082	1.779713
C	4.807780	0.676949	2.953465
C	-4.925498	-1.394624	-2.931555
C	-4.337503	-1.307016	3.490326
H	1.980406	-0.160165	-1.932604
H	-5.269258	-1.708427	-0.339978
H	3.422203	-1.577742	3.500485
H	1.740714	-2.725837	2.131336
H	4.535043	1.704150	3.198648
H	4.947461	0.136442	3.887545
H	5.770689	0.712969	2.441872
H	-4.871163	-1.327795	-4.013924
H	-5.814732	-0.870718	-2.579421
H	-4.966952	-2.443205	-2.634556
H	-4.259606	-0.252007	3.756567
H	-5.135009	-1.766147	4.068957
H	-3.394629	-1.805226	3.715581

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	1.722386
Cl2	C19	1.729182
S3	C13	1.769350
S3	O5	1.443287
S3	O6	1.445899
S3	N9	1.656212
O4	C16	1.304161
O4	C25	1.428155
O7	C22	1.317433
O7	C26	1.426270
N8	C15	1.373669
N8	C16	1.364620
N8	N10	1.336618
N9	H27	1.016721
N9	C14	1.408344
N10	C13	1.306109
N11	C13	1.332936
N11	C15	1.319933
N12	C22	1.307507
N12	C15	1.327218
C14	C19	1.395617
C14	C17	1.396333
C16	C20	1.363981
C17	C18	1.394653
C18	C21	1.390871
C18	C24	1.496147
C19	C23	1.380783
C20	C22	1.419383
C20	H28	1.079926
C21	C23	1.384135
C21	H29	1.082321
C23	H30	1.081364
C24	H32	1.088193
C24	H33	1.090971
C24	H31	1.090707
C25	H34	1.085791
C25	H36	1.090619
C25	H35	1.090510
C26	H39	1.089938
C26	H38	1.087028
C26	H37	1.090869

Solvation input


CPCM Dielectric	-0.04776771Eh
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	-2434.69226197	Eh
Nuclear Repulsion	3012.88440770	Eh
Electronic Energy	-5447.57666967	Eh
One Electron Energy	-9339.96818722	Eh
Two Electron Energy	3892.39151755	Eh
Potential Energy	-4862.75128781	Eh
Kinetic Energy	2428.05902584	Eh
Virial Ratio	2.00273191
Dispersion correction	-0.021685023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.75661	13.89376	-2.86285
y	-11.05871	6.98061	-4.07810
z	13.60881	-12.45165	1.15716
μ [Debye]			13.00195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69226197	Eh
Final Single Point Energy	-2434.71394699
CPCM Dielectric	-0.04776771	Eh
Nuclear Repulsion	3012.8844077	Eh
Dispersion correction	-0.021685023	Eh

Report data

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