flusulfamide_CONF5_octanol

Title:	flusulfamide_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401646
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_CONF5_octanol
Cl	-2.416648	3.261051	-1.688061
Cl	0.552696	-1.586286	-2.478411
S	-1.667621	-2.387590	0.845904
F	-1.636531	3.678116	1.238741
F	-0.066058	2.388620	1.927639
F	0.095476	3.323187	0.004418
O	-2.697901	-3.292062	0.381553
O	-1.379499	-2.235405	2.256333
O	4.806768	0.498810	1.501096
O	4.793319	0.736257	-0.619628
N	-0.268236	-2.912489	0.093274
N	4.335926	0.297389	0.408026
C	-1.941640	-0.773402	0.172417
C	-1.329130	0.313003	0.777516
C	-1.451748	1.571855	0.211080
C	0.884531	-2.116295	0.160347
C	-2.692137	-0.628863	-0.983786
C	-2.214215	1.720339	-0.948083
C	-2.835441	0.630248	-1.537318
C	1.374606	-1.448847	-0.967983
C	1.561483	-1.974059	1.368297
C	-0.763446	2.745955	0.848710
C	3.145019	-0.535014	0.324801
C	2.513255	-0.670680	-0.900181
C	2.680962	-1.171360	1.464037
H	-0.759693	0.182140	1.687182
H	-0.470280	-3.324767	-0.814338
H	-3.171721	-1.474395	-1.458635
H	-3.426430	0.760793	-2.433571
H	1.217184	-2.509757	2.241118
H	2.879550	-0.168971	-1.784885
H	3.187249	-1.073840	2.413667

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	1.721145
Cl2	C20	1.725056
S3	N11	1.673395
S3	O7	1.447470
S3	O8	1.447579
S3	C13	1.770388
F4	C22	1.335412
F5	C22	1.333464
F6	C22	1.335580
O9	N12	1.207089
O10	N12	1.207430
N11	C16	1.402603
N11	H27	1.017131
N12	C23	1.455363
C13	C14	1.386214
C13	C17	1.385981
C14	C15	1.385855
C14	H26	1.081146
C15	C18	1.395372
C15	C22	1.502945
C16	C21	1.391991
C16	C20	1.399567
C17	H28	1.081853
C17	C19	1.382857
C18	C19	1.386152
C19	H29	1.081471
C20	C24	1.380820
C21	C25	1.380842
C21	H30	1.080431
C23	C24	1.384959
C23	C25	1.384971
C24	H31	1.081011
C25	H32	1.080571

Solvation input


CPCM Dielectric	-0.03011182Eh
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	-2528.21762715	Eh
Nuclear Repulsion	2896.91635168	Eh
Electronic Energy	-5425.13397883	Eh
One Electron Energy	-9243.84374790	Eh
Two Electron Energy	3818.70976907	Eh
Potential Energy	-5049.81643869	Eh
Kinetic Energy	2521.59881154	Eh
Virial Ratio	2.00262485
Dispersion correction	-0.020707139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68266	-4.61584	-0.93318
y	-18.15073	17.24954	-0.90119
z	2.53708	-4.17313	-1.63605
μ [Debye]			5.30721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21762715	Eh
Final Single Point Energy	-2528.23833429
CPCM Dielectric	-0.03011182	Eh
Nuclear Repulsion	2896.91635168	Eh
Dispersion correction	-0.020707139	Eh

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