flusulfamide_CONF12_water

Title:	flusulfamide_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401639
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_CONF12_water
Cl	-1.203670	3.505987	-2.190712
Cl	0.923299	-0.743476	3.045812
S	-1.518940	-2.385948	-0.193905
F	-1.583870	3.526238	0.886712
F	-3.425029	3.410496	-0.218297
F	-3.141600	2.195156	1.525946
O	-1.206035	-3.274203	-1.294020
O	-2.711734	-2.603769	0.599266
O	5.407279	-0.795065	-1.220102
O	5.497092	0.030088	0.745962
N	-0.268709	-2.434188	0.914985
N	4.923904	-0.568076	-0.135107
C	-1.487075	-0.723004	-0.793125
C	-2.011207	0.277268	0.012549
C	-1.946848	1.594646	-0.406899
C	1.013378	-1.971554	0.630938
C	-0.898585	-0.438621	-2.013412
C	-1.338957	1.884950	-1.630633
C	-0.825407	0.878956	-2.429801
C	1.695443	-1.179650	1.564288
C	1.664581	-2.289626	-0.560666
C	-2.525868	2.685253	0.450659
C	3.582208	-1.050412	0.126214
C	2.976932	-0.729155	1.330045
C	2.934938	-1.820984	-0.824530
H	-2.468397	0.029203	0.960887
H	-0.604381	-2.275276	1.860784
H	-0.498543	-1.216444	-2.648347
H	-0.365535	1.117157	-3.378480
H	1.190832	-2.927292	-1.290906
H	3.478410	-0.122848	2.070650
H	3.408570	-2.085852	-1.758146

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	1.720393
Cl2	C20	1.726664
S3	O7	1.448157
S3	C13	1.767898
S3	O8	1.448904
S3	N11	1.671838
F4	C22	1.335948
F5	C22	1.334905
F6	C22	1.332503
O9	N12	1.209293
O10	N12	1.209391
N11	C16	1.392286
N11	H27	1.016103
N12	C23	1.449512
C13	C14	1.387216
C13	C17	1.384303
C14	H26	1.081621
C14	C15	1.384039
C15	C18	1.396901
C15	C22	1.503361
C16	C21	1.394688
C16	C20	1.401238
C17	H28	1.080826
C17	C19	1.383743
C18	C19	1.383628
C19	H29	1.080839
C20	C24	1.378416
C21	C25	1.379513
C21	H30	1.079030
C23	C24	1.385198
C23	C25	1.384433
C24	H31	1.080548
C25	H32	1.079871

Solvation input


CPCM Dielectric	-0.03562425Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2528.21248852	Eh
Nuclear Repulsion	2819.91255205	Eh
Electronic Energy	-5348.12504057	Eh
One Electron Energy	-9089.13925778	Eh
Two Electron Energy	3741.01421721	Eh
Potential Energy	-5049.81888170	Eh
Kinetic Energy	2521.60639318	Eh
Virial Ratio	2.00261980
Dispersion correction	-0.019017947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98119	-12.21171	-0.23052
y	-19.24565	19.22613	-0.01952
z	-7.11099	6.74941	-0.36158
μ [Debye]			1.09108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21248852	Eh
Final Single Point Energy	-2528.23150646
CPCM Dielectric	-0.03562425	Eh
Nuclear Repulsion	2819.91255205	Eh
Dispersion correction	-0.019017947	Eh

Report data

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