triafamone_CONF21_octanol

Title:	triafamone_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429107
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
triafamone_CONF21_octanol
S	0.271394	1.848430	-0.594791
F	3.224279	0.913857	1.577422
F	1.373932	3.705057	0.841429
F	2.688767	2.758709	-0.624200
O	-1.014203	2.364421	-0.176792
O	0.499025	1.337382	-1.931056
O	0.180904	-1.863428	-2.588298
O	-2.379450	-2.209193	2.335730
O	-4.080807	0.127681	-1.103762
N	0.728925	0.690397	0.481451
N	-1.998106	-0.626670	-1.273591
N	-1.041530	-1.800772	0.531871
N	-3.263135	-1.037545	0.672356
C	1.766952	-0.207117	0.131150
C	1.561980	-1.245511	-0.780743
C	3.021419	-0.081597	0.711784
C	0.289957	0.788245	1.879457
C	1.454466	3.239222	-0.412721
C	2.612155	-2.095898	-1.111439
C	0.256459	-1.451802	-1.458636
C	4.058714	-0.942854	0.423135
C	3.846259	-1.954629	-0.499766
C	-1.015365	-1.250823	-0.671345
C	-2.206514	-1.678325	1.151439
C	-3.104588	-0.531243	-0.533160
C	-1.300350	-2.927291	2.935080
C	-5.299932	0.314482	-0.385803
H	0.800606	1.572178	2.434265
H	0.494192	-0.166384	2.356351
H	-0.782217	0.958607	1.925143
H	1.215403	4.024818	-1.133435
H	2.454149	-2.890741	-1.827811
H	5.019915	-0.811430	0.902951
H	4.651503	-2.634131	-0.743085
H	-1.013589	-3.791231	2.335934
H	-1.674310	-3.265005	3.897666
H	-0.431633	-2.287726	3.088851
H	-5.138728	0.880235	0.531631
H	-5.773394	-0.637368	-0.146700
H	-5.945396	0.882331	-1.050237

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	N10	1.645804
S1	C18	1.834969
S1	O6	1.448651
S1	O5	1.446973
F2	C16	1.334695
F3	C18	1.340291
F4	C18	1.341311
O7	C20	1.204691
O8	C26	1.428055
O8	C24	1.309302
O9	C27	1.427104
O9	C25	1.308729
N10	C17	1.468567
N10	C14	1.416242
N11	C25	1.334783
N11	C23	1.310743
N12	C23	1.323200
N12	C24	1.325159
N13	C25	1.317098
N13	C24	1.325356
C14	C16	1.388012
C14	C15	1.397077
C15	C19	1.391181
C15	C20	1.485422
C16	C21	1.378790
C17	H28	1.087716
C17	H29	1.086488
C17	H30	1.086585
C18	H31	1.092584
C19	C22	1.384599
C19	H32	1.081633
C20	C23	1.509224
C21	C22	1.385847
C21	H33	1.082314
C22	H34	1.081363
C26	H35	1.089771
C26	H36	1.086494
C26	H37	1.089660
C27	H38	1.089839
C27	H39	1.089658
C27	H40	1.086531

Solvation input


CPCM Dielectric	-0.04542864Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1834.32805057	Eh
Nuclear Repulsion	3061.03595541	Eh
Electronic Energy	-4895.36400598	Eh
One Electron Energy	-8611.76414588	Eh
Two Electron Energy	3716.40013990	Eh
Potential Energy	-3662.37627370	Eh
Kinetic Energy	1828.04822313	Eh
Virial Ratio	2.00343526
Dispersion correction	-0.025841903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.23198	14.55263	1.32065
y	-15.22308	14.62601	-0.59706
z	10.22572	-7.17239	3.05333
μ [Debye]			8.59092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32805057	Eh
Final Single Point Energy	-1834.35389247
CPCM Dielectric	-0.04542864	Eh
Nuclear Repulsion	3061.03595541	Eh
Dispersion correction	-0.025841903	Eh

Report data

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