triafamone_CONF8_octanol

Title:	triafamone_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429104
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_CONF8_octanol
S	0.287362	1.718992	0.506466
F	3.333519	0.785663	-1.516678
F	1.109698	4.029951	1.223904
F	2.697367	2.588434	0.815961
O	0.418727	1.172847	1.840704
O	-0.954042	2.284209	0.021981
O	0.000925	-2.034295	2.395530
O	-4.109289	0.209363	0.578201
O	-2.160903	-2.224465	-2.659399
N	0.778076	0.576508	-0.567394
N	-1.027562	-1.867695	-0.780439
N	-2.041386	-0.665205	0.973378
N	-3.197108	-0.989822	-1.051594
C	1.780691	-0.345594	-0.181979
C	1.509722	-1.397220	0.696685
C	3.067857	-0.225871	-0.686373
C	0.430044	0.740432	-1.984395
C	1.522707	3.069012	0.383386
C	2.527647	-2.266773	1.073690
C	0.160792	-1.596086	1.284559
C	4.074411	-1.108309	-0.356445
C	3.796544	-2.131870	0.535762
C	-1.049185	-1.338011	0.420688
C	-3.083868	-0.495806	0.174351
C	-2.154665	-1.676032	-1.469881
C	-4.052601	0.827007	1.866928
C	-3.321250	-2.077525	-3.476937
H	0.931642	1.588777	-2.448819
H	-0.644364	0.857893	-2.098072
H	0.722923	-0.166572	-2.505960
H	1.606622	3.453546	-0.634583
H	2.317994	-3.069811	1.767268
H	5.062940	-0.982570	-0.778913
H	4.578719	-2.825051	0.813063
H	-3.220533	1.527206	1.933211
H	-3.970404	0.086944	2.662023
H	-4.989709	1.366905	1.971565
H	-4.199476	-2.519608	-3.006825
H	-3.098824	-2.609929	-4.397684
H	-3.520490	-1.030226	-3.703234

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	1.642938
S1	C18	1.834061
S1	O5	1.447661
S1	O6	1.447508
F2	C16	1.335359
F3	C18	1.341809
F4	C18	1.340859
O7	C20	1.204924
O8	C24	1.308375
O8	C26	1.430215
O9	C25	1.309874
O9	C27	1.427013
N10	C17	1.468295
N10	C14	1.415646
N11	C25	1.335075
N11	C23	1.312912
N12	C24	1.324352
N12	C23	1.320075
N13	C24	1.326581
N13	C25	1.316258
C14	C16	1.387639
C14	C15	1.396922
C15	C19	1.390837
C15	C20	1.484842
C16	C21	1.378659
C17	H30	1.086492
C17	H28	1.089486
C17	H29	1.086771
C18	H31	1.091407
C19	C22	1.384798
C19	H32	1.081608
C20	C23	1.508947
C21	C22	1.385973
C21	H33	1.082349
C22	H34	1.081293
C26	H36	1.089323
C26	H37	1.086559
C26	H35	1.089500
C27	H39	1.086601
C27	H40	1.089836
C27	H38	1.089827

Solvation input


CPCM Dielectric	-0.04291441Eh
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	-1834.32854157	Eh
Nuclear Repulsion	3056.67257331	Eh
Electronic Energy	-4891.00111488	Eh
One Electron Energy	-8602.88741576	Eh
Two Electron Energy	3711.88630088	Eh
Potential Energy	-3662.39024592	Eh
Kinetic Energy	1828.06170435	Eh
Virial Ratio	2.00342813
Dispersion correction	-0.025780285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96562	16.04290	1.07728
y	-11.46366	11.48899	0.02533
z	-10.48760	7.53669	-2.95091
μ [Debye]			7.98507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32854157	Eh
Final Single Point Energy	-1834.35432185
CPCM Dielectric	-0.04291441	Eh
Nuclear Repulsion	3056.67257331	Eh
Dispersion correction	-0.025780285	Eh

Report data

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