metosulam_CONF157_octanol

Title:	metosulam_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429866
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_CONF157_octanol
Cl	4.189891	1.306332	-1.359836
Cl	0.564750	-1.387966	1.580347
S	1.009721	-0.283102	-2.092595
O	-2.480458	1.856734	1.291869
O	1.228874	1.116249	-2.373929
O	1.064265	-1.301489	-3.115690
O	-5.349957	-1.873395	0.976128
N	-2.081126	0.103969	-0.040622
N	2.097938	-0.736304	-0.929792
N	-0.939245	0.597513	-0.523887
N	-1.354563	-1.459690	-1.380267
N	-3.432656	-1.826862	-0.247028
C	-0.570854	-0.385805	-1.303476
C	2.328297	0.107660	0.174012
C	-2.342849	-1.137213	-0.564265
C	-2.903123	0.696833	0.872671
C	3.260798	1.143305	0.081135
C	3.493662	2.029437	1.131721
C	1.659851	-0.066548	1.386255
C	-4.025877	0.004098	1.216994
C	2.779419	1.827290	2.307472
C	-4.241958	-1.261546	0.611098
C	1.884121	0.782379	2.452828
C	4.479243	3.148103	1.015798
C	-3.248824	2.538188	2.284834
C	-5.635044	-3.156975	0.424642
H	2.137507	-1.739557	-0.770101
H	-4.736613	0.392524	1.931260
H	2.939473	2.499762	3.140559
H	1.360048	0.638676	3.387523
H	5.492590	2.776134	0.854580
H	4.241572	3.807878	0.179997
H	4.485670	3.748383	1.924160
H	-3.314118	1.947222	3.198952
H	-4.248913	2.767990	1.915762
H	-2.717089	3.462632	2.488341
H	-4.866265	-3.884376	0.686156
H	-6.581788	-3.460481	0.863382
H	-5.736111	-3.113608	-0.659840

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	1.722263
Cl2	C19	1.727155
S3	C13	1.769597
S3	O5	1.444078
S3	N9	1.655814
S3	O6	1.444580
O4	C16	1.303742
O4	C25	1.428547
O7	C26	1.425829
O7	C22	1.317296
N8	N10	1.334550
N8	C16	1.364284
N8	C15	1.372310
N9	C14	1.408447
N9	H27	1.016653
N10	C13	1.307817
N11	C13	1.331663
N11	C15	1.321575
N12	C15	1.328132
N12	C22	1.308026
C14	C19	1.395242
C14	C17	1.396691
C16	C20	1.363458
C17	C18	1.393982
C18	C24	1.495400
C18	C21	1.390466
C19	C23	1.381504
C20	H28	1.079906
C20	C22	1.419738
C21	H29	1.082529
C21	C23	1.383664
C23	H30	1.081184
C24	H33	1.088806
C24	H32	1.091033
C24	H31	1.091432
C25	H35	1.090505
C25	H36	1.085704
C25	H34	1.090466
C26	H37	1.090194
C26	H38	1.086707
C26	H39	1.090044

Solvation input


CPCM Dielectric	-0.04823151Eh
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	-2434.69183983	Eh
Nuclear Repulsion	3038.53541816	Eh
Electronic Energy	-5473.22725799	Eh
One Electron Energy	-9390.86319961	Eh
Two Electron Energy	3917.63594162	Eh
Potential Energy	-4862.76476612	Eh
Kinetic Energy	2428.07292629	Eh
Virial Ratio	2.00272599
Dispersion correction	-0.022221275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.98177	14.52682	-2.45495
y	8.79349	-7.48577	1.30773
z	17.42859	-12.29282	5.13577
μ [Debye]			14.84572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69183983	Eh
Final Single Point Energy	-2434.7140611
CPCM Dielectric	-0.04823151	Eh
Nuclear Repulsion	3038.53541816	Eh
Dispersion correction	-0.022221275	Eh

Report data

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