flusulfamide_CONF24_octanol

Title:	flusulfamide_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401653
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_CONF24_octanol
Cl	-2.062611	3.500516	1.367709
Cl	1.924034	-0.732816	-2.349780
S	-1.547883	-2.459201	-0.380497
F	-1.531758	2.110543	-2.768120
F	-2.745292	3.408576	-1.567326
F	-0.605980	3.397686	-1.319672
O	-2.306147	-2.725063	-1.584910
O	-1.723243	-3.287847	0.793314
O	4.185333	-0.520166	3.406003
O	5.059635	0.303091	1.641627
N	0.053454	-2.530007	-0.868604
N	4.206865	-0.335069	2.212229
C	-1.750595	-0.770430	0.108500
C	-1.686723	0.213201	-0.867575
C	-1.780948	1.544213	-0.500196
C	1.086462	-1.997724	-0.100404
C	-1.916046	-0.457046	1.445669
C	-1.949518	1.863740	0.849803
C	-2.021896	0.872954	1.813292
C	2.038078	-1.145000	-0.676056
C	1.207180	-2.300364	1.255201
C	-1.668948	2.619913	-1.543989
C	3.141184	-0.915888	1.416881
C	3.071707	-0.612945	0.067193
C	2.217514	-1.753591	2.019219
H	-1.560546	-0.054000	-1.909161
H	0.146631	-2.447368	-1.877213
H	-1.964386	-1.223965	2.206057
H	-2.153224	1.134164	2.854119
H	0.518491	-2.988215	1.722271
H	3.792914	0.041862	-0.401416
H	2.280354	-2.004602	3.067909

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	1.720480
Cl2	C20	1.727499
S3	C13	1.769790
S3	O7	1.447846
S3	O8	1.447494
S3	N11	1.675572
F4	C22	1.332957
F5	C22	1.334560
F6	C22	1.336095
O9	N12	1.208230
O10	N12	1.208326
N11	H27	1.016269
N11	C16	1.393041
N12	C23	1.451070
C13	C17	1.383331
C13	C14	1.387203
C14	H26	1.082690
C14	C15	1.383994
C15	C18	1.397502
C15	C22	1.503056
C16	C20	1.401459
C16	C21	1.394213
C17	C19	1.383926
C17	H28	1.081060
C18	C19	1.383910
C19	H29	1.081110
C20	C24	1.379815
C21	C25	1.379659
C21	H30	1.079623
C23	C24	1.385012
C23	C25	1.384819
C24	H31	1.080975
C25	H32	1.080142

Solvation input


CPCM Dielectric	-0.02960884Eh
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	-2528.21760199	Eh
Nuclear Repulsion	2845.55699766	Eh
Electronic Energy	-5373.77459965	Eh
One Electron Energy	-9140.70158116	Eh
Two Electron Energy	3766.92698150	Eh
Potential Energy	-5049.81227749	Eh
Kinetic Energy	2521.59467550	Eh
Virial Ratio	2.00262648
Dispersion correction	-0.019506327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.85940	-6.30251	-0.44311
y	-19.10890	18.94576	-0.16314
z	11.94702	-11.74837	0.19865
μ [Debye]			1.30209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21760199	Eh
Final Single Point Energy	-2528.23710831
CPCM Dielectric	-0.02960884	Eh
Nuclear Repulsion	2845.55699766	Eh
Dispersion correction	-0.019506327	Eh

Report data

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