flucarbazone-Na_CONF4_water

Title:	flucarbazone-Na_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430331
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11F3N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flucarbazone-Na_CONF4_water
S	2.039064	-1.574112	-0.296890
F	-0.197339	1.708706	-0.392363
F	0.059294	1.550703	-2.530068
F	0.870978	3.227390	-1.464185
O	1.775802	1.194697	-1.286517
O	2.330710	-2.703541	0.557661
O	2.486861	-1.584998	-1.673257
O	-4.911137	-0.558661	1.468726
O	0.046041	-1.255776	1.837273
O	-1.851249	-0.957394	-1.887337
N	0.383512	-1.371735	-0.405646
N	-1.738143	-1.058148	0.447028
N	-3.661971	-0.700088	-0.451476
N	-2.620188	-0.936927	1.496974
C	2.595046	-0.107468	0.518722
C	2.425529	1.144440	-0.067469
C	-0.390431	-1.233700	0.714799
C	3.267406	-0.231051	1.725125
C	-2.357478	-0.908131	-0.781712
C	-3.745005	-0.730916	0.912173
C	2.937717	2.273267	0.541175
C	3.768826	0.902068	2.344240
C	3.606576	2.143117	1.751167
C	-4.750745	-0.485294	-1.381085
C	0.642424	1.917867	-1.406744
C	-4.958827	-0.610226	2.900361
H	-0.032450	-1.333698	-1.338635
H	3.399749	-1.199457	2.184994
H	2.843833	3.247347	0.083430
H	4.290798	0.809387	3.285667
H	4.007233	3.027516	2.226232
H	-4.355846	-0.530057	-2.391008
H	-5.197634	0.492989	-1.224102
H	-5.506493	-1.258013	-1.267314
H	-6.000399	-0.464350	3.166796
H	-4.353935	0.183175	3.337307
H	-4.619785	-1.578824	3.265552

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.446003
S1	O7	1.447421
S1	N11	1.671418
S1	C15	1.767875
F2	C25	1.333386
F3	C25	1.317842
F4	C25	1.330559
O5	C16	1.382298
O5	C25	1.349806
O8	C26	1.433357
O8	C20	1.303567
O9	C17	1.204551
O10	C19	1.217005
N11	H27	1.022223
N11	C17	1.368736
N12	N14	1.376621
N12	C17	1.385225
N12	C19	1.384154
N13	C24	1.447666
N13	C19	1.361631
N13	C20	1.366522
N14	C20	1.284385
C15	C16	1.392706
C15	C18	1.386632
C16	C21	1.380954
C18	C22	1.385166
C18	H28	1.080187
C21	H29	1.080359
C21	C23	1.388666
C22	H30	1.080430
C22	C23	1.385014
C23	H31	1.080914
C24	H32	1.085308
C24	H33	1.086918
C24	H34	1.086827
C26	H36	1.089175
C26	H35	1.084961
C26	H37	1.089264

Solvation input


CPCM Dielectric	-0.05006619Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
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	-1832.19472713	Eh
Nuclear Repulsion	2873.82666505	Eh
Electronic Energy	-4706.02139218	Eh
One Electron Energy	-8236.97640033	Eh
Two Electron Energy	3530.95500815	Eh
Potential Energy	-3658.20811099	Eh
Kinetic Energy	1826.01338386	Eh
Virial Ratio	2.00338516
Dispersion correction	-0.020527628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.17858	12.14344	-3.03513
y	-4.23133	6.77523	2.54389
z	14.47387	-13.06819	1.40568
μ [Debye]			10.68140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1832.19472713	Eh
Final Single Point Energy	-1832.21525476
CPCM Dielectric	-0.05006619	Eh
Nuclear Repulsion	2873.82666505	Eh
Dispersion correction	-0.020527628	Eh

Report data

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