flusulfamide_CONF30_octanol

Title:	flusulfamide_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401647
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H7Cl2F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
flusulfamide_CONF30_octanol
Cl	-1.341599	3.467577	-2.281936
Cl	0.732076	-0.627422	2.981442
S	-1.572000	-2.417940	-0.235001
F	-3.395089	3.330244	0.016929
F	-2.701044	2.203255	1.705814
F	-1.371979	3.568424	0.717751
O	-1.240958	-3.302451	-1.331422
O	-2.777422	-2.625181	0.539507
O	5.305519	-0.683372	-1.183104
O	5.352854	0.157632	0.778177
N	-0.341907	-2.468096	0.896343
N	4.809140	-0.463829	-0.103902
C	-1.521967	-0.753225	-0.834772
C	-1.947441	0.258254	0.013293
C	-1.890593	1.574485	-0.409238
C	0.934178	-1.974887	0.635821
C	-1.036214	-0.479407	-2.101114
C	-1.413729	1.852713	-1.692793
C	-0.986058	0.836314	-2.529261
C	1.559153	-1.111124	1.544747
C	1.626207	-2.326600	-0.522547
C	-2.342017	2.673958	0.510977
C	3.476541	-0.980873	0.146983
C	2.830454	-0.626012	1.319418
C	2.883720	-1.820468	-0.780878
H	-2.326434	0.020744	0.998244
H	-0.694232	-2.346161	1.841168
H	-0.702233	-1.265563	-2.763794
H	-0.613981	1.065497	-3.518162
H	1.191513	-3.020118	-1.226762
H	3.291443	0.035084	2.039589
H	3.393190	-2.110582	-1.688095

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	C18	1.720488
Cl2	C20	1.726881
S3	O8	1.447706
S3	C13	1.770171
S3	O7	1.447096
S3	N11	1.672000
F4	C22	1.335573
F5	C22	1.333453
F6	C22	1.335589
O9	N12	1.208002
O10	N12	1.208264
N11	H27	1.015724
N11	C16	1.392666
N12	C23	1.451240
C13	C17	1.383674
C13	C14	1.386843
C14	H26	1.081746
C14	C15	1.383556
C15	C18	1.397256
C15	C22	1.503137
C16	C21	1.394426
C16	C20	1.401009
C17	C19	1.384539
C17	H28	1.081078
C18	C19	1.384069
C19	H29	1.081153
C20	C24	1.379244
C21	C25	1.379943
C21	H30	1.079743
C23	C24	1.384904
C23	C25	1.384660
C24	H31	1.080835
C25	H32	1.080171

Solvation input


CPCM Dielectric	-0.02982278Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2528.21806967	Eh
Nuclear Repulsion	2833.81553394	Eh
Electronic Energy	-5362.03360360	Eh
One Electron Energy	-9117.20026687	Eh
Two Electron Energy	3755.16666327	Eh
Potential Energy	-5049.82134687	Eh
Kinetic Energy	2521.60327721	Eh
Virial Ratio	2.00262325
Dispersion correction	-0.019308604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26884	-11.50708	-0.23824
y	-19.46314	19.33776	-0.12538
z	-7.24311	6.86710	-0.37601
μ [Debye]			1.17546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21806967	Eh
Final Single Point Energy	-2528.23737827
CPCM Dielectric	-0.02982278	Eh
Nuclear Repulsion	2833.81553394	Eh
Dispersion correction	-0.019308604	Eh

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