flusulfamide_CONF27_octanol

Title:	flusulfamide_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401651
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_CONF27_octanol
Cl	-1.927472	3.501083	1.511556
Cl	1.818283	-0.830989	-2.469333
S	-1.613727	-2.439379	-0.349420
F	-0.598720	3.421577	-1.236537
F	-1.598894	2.167387	-2.662526
F	-2.745468	3.462506	-1.395012
O	-2.409828	-2.664027	-1.538105
O	-1.780849	-3.280143	0.817048
O	4.288686	-0.536615	3.198111
O	5.084070	0.276832	1.392865
N	-0.031434	-2.548747	-0.885129
N	4.256331	-0.355965	2.004275
C	-1.755846	-0.754270	0.173591
C	-1.715414	0.244510	-0.788133
C	-1.764418	1.570650	-0.395824
C	1.036352	-2.022098	-0.163153
C	-1.854290	-0.459000	1.521345
C	-1.865789	1.871155	0.964725
C	-1.915612	0.866281	1.914612
C	1.980909	-1.199206	-0.789874
C	1.197132	-2.295816	1.193759
C	-1.679668	2.660291	-1.427177
C	3.152836	-0.934637	1.259854
C	3.044284	-0.663627	-0.093849
C	2.238765	-1.744812	1.911580
H	-1.642091	-0.007266	-1.838067
H	0.029976	-2.488017	-1.897603
H	-1.885959	-1.236805	2.271520
H	-1.995343	1.111394	2.964306
H	0.515079	-2.964060	1.697664
H	3.758419	-0.030945	-0.601215
H	2.335010	-1.974482	2.962343

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	1.720318
Cl2	C20	1.727024
S3	C13	1.770122
S3	O7	1.448177
S3	O8	1.447571
S3	N11	1.674096
F4	C22	1.335795
F5	C22	1.332504
F6	C22	1.334359
O9	N12	1.207860
O10	N12	1.208059
N11	H27	1.016151
N11	C16	1.392399
N12	C23	1.451456
C13	C17	1.383227
C13	C14	1.387123
C14	H26	1.082187
C14	C15	1.383819
C15	C18	1.397023
C15	C22	1.502727
C16	C20	1.400756
C16	C21	1.393550
C17	C19	1.383759
C17	H28	1.081086
C18	C19	1.383669
C19	H29	1.080877
C20	C24	1.379153
C21	C25	1.379809
C21	H30	1.079660
C23	C24	1.384826
C23	C25	1.384433
C24	H31	1.080600
C25	H32	1.079868

Solvation input


CPCM Dielectric	-0.02973112Eh
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	-2528.21755676	Eh
Nuclear Repulsion	2847.68110721	Eh
Electronic Energy	-5375.89866398	Eh
One Electron Energy	-9144.93474623	Eh
Two Electron Energy	3769.03608226	Eh
Potential Energy	-5049.83260432	Eh
Kinetic Energy	2521.61504756	Eh
Virial Ratio	2.00261837
Dispersion correction	-0.019543752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93335	-6.34253	-0.40917
y	-19.14619	18.94885	-0.19734
z	11.47700	-11.22906	0.24794
μ [Debye]			1.31546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21755676	Eh
Final Single Point Energy	-2528.23710052
CPCM Dielectric	-0.02973112	Eh
Nuclear Repulsion	2847.68110721	Eh
Dispersion correction	-0.019543752	Eh

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