flusulfamide_CONF7_octanol

Title:	flusulfamide_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401644
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_CONF7_octanol
Cl	-2.695110	3.381367	0.583668
Cl	-0.144582	-0.663899	2.526668
S	-1.468285	-2.590409	-0.690689
F	-0.822852	3.390944	-1.803714
F	0.294856	3.080507	0.007533
F	0.746189	1.921906	-1.739515
O	-0.818928	-2.707627	-1.978804
O	-2.587803	-3.432470	-0.327558
O	4.940581	0.288506	-0.849945
O	4.425398	1.228734	0.997172
N	-0.301242	-2.876503	0.478810
N	4.234070	0.421168	0.119949
C	-1.895415	-0.890989	-0.445669
C	-1.027192	0.081441	-0.921652
C	-1.242831	1.411109	-0.596681
C	0.857451	-2.082123	0.446260
C	-3.003638	-0.559906	0.316274
C	-2.364161	1.745237	0.163640
C	-3.246564	0.770741	0.602551
C	1.041418	-1.008994	1.325818
C	1.827398	-2.332140	-0.519036
C	-0.255372	2.456172	-1.038527
C	3.077534	-0.454582	0.239695
C	2.154644	-0.196871	1.239209
C	2.934012	-1.514327	-0.641177
H	-0.183853	-0.192681	-1.540635
H	-0.716613	-3.024840	1.395290
H	-3.680621	-1.316383	0.690256
H	-4.115984	1.046762	1.183016
H	1.714306	-3.180682	-1.178621
H	2.278161	0.630349	1.924319
H	3.670600	-1.722878	-1.403599

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	1.721300
Cl2	C20	1.722709
S3	O7	1.447289
S3	C13	1.769323
S3	O8	1.447153
S3	N11	1.676773
F4	C22	1.334670
F5	C22	1.336707
F6	C22	1.334147
O9	N12	1.207250
O10	N12	1.207597
N11	H27	1.017090
N11	C16	1.405229
N12	C23	1.455628
C13	C14	1.387801
C13	C17	1.385038
C14	H26	1.081436
C14	C15	1.385685
C15	C18	1.395389
C15	C22	1.504148
C16	C21	1.391079
C16	C20	1.399669
C17	H28	1.081862
C17	C19	1.382602
C18	C19	1.385973
C19	H29	1.081212
C20	C24	1.380694
C21	C25	1.381424
C21	H30	1.080678
C23	C24	1.384619
C23	C25	1.385494
C24	H31	1.081168
C25	H32	1.080436

Solvation input


CPCM Dielectric	-0.03049233Eh
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	-2528.21561392	Eh
Nuclear Repulsion	2950.01601913	Eh
Electronic Energy	-5478.23163306	Eh
One Electron Energy	-9350.15494158	Eh
Two Electron Energy	3871.92330852	Eh
Potential Energy	-5049.81998669	Eh
Kinetic Energy	2521.60437277	Eh
Virial Ratio	2.00262184
Dispersion correction	-0.022219070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.81340	-4.18960	-1.37620
y	-18.78230	18.12102	-0.66128
z	0.10217	1.45106	1.55323
μ [Debye]			5.53608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21561392	Eh
Final Single Point Energy	-2528.237833
CPCM Dielectric	-0.03049233	Eh
Nuclear Repulsion	2950.01601913	Eh
Dispersion correction	-0.022219070	Eh

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