triafamone_CONF2_water

Title:	triafamone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429100
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_CONF2_water
S	0.652410	1.277123	-1.194783
F	2.621216	1.644291	2.010105
F	1.333671	3.666820	-0.474992
F	2.995684	2.291286	-0.815187
O	-0.645813	1.807084	-1.560298
O	1.293567	0.224684	-1.958761
O	0.713936	-2.949367	-1.109540
O	-3.545633	-0.438213	-2.114867
O	-3.108576	-0.999676	2.322210
N	0.592264	0.791612	0.374516
N	-1.366077	-1.461591	1.025506
N	-1.567651	-1.253741	-1.313793
N	-3.382826	-0.691148	0.080207
C	1.582147	-0.103068	0.851551
C	1.560878	-1.460226	0.516383
C	2.593978	0.350791	1.684753
C	-0.262627	1.513110	1.327593
C	1.805920	2.701470	-1.275553
C	2.564102	-2.306158	0.976672
C	0.503630	-2.033351	-0.352015
C	3.571463	-0.486464	2.180829
C	3.553848	-1.822806	1.815976
C	-0.906068	-1.521186	-0.201882
C	-2.797435	-0.807373	-1.105176
C	-2.633296	-1.045610	1.102212
C	-3.010443	-0.496838	-3.439316
C	-4.451398	-0.558235	2.529022
H	-0.337164	0.908127	2.225970
H	-1.262931	1.628572	0.919474
H	0.130186	2.490565	1.596610
H	1.886427	3.055392	-2.305960
H	2.552610	-3.352479	0.704551
H	4.341822	-0.090953	2.829628
H	4.319197	-2.488577	2.189403
H	-3.797650	-0.122014	-4.086785
H	-2.765171	-1.518613	-3.724207
H	-2.128956	0.134271	-3.539742
H	-5.165763	-1.207695	2.025259
H	-4.587861	0.468091	2.191219
H	-4.612144	-0.609188	3.601772

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	C18	1.834632
S1	O6	1.449956
S1	N10	1.643788
S1	O5	1.449083
F2	C16	1.334068
F3	C18	1.340081
F4	C18	1.340047
O7	C20	1.207128
O8	C26	1.429696
O8	C24	1.309792
O9	C27	1.428570
O9	C25	1.310113
N10	C14	1.416998
N10	C17	1.469610
N11	C25	1.335952
N11	C23	1.312113
N12	C23	1.321198
N12	C24	1.324815
N13	C24	1.327149
N13	C25	1.316029
C14	C15	1.398094
C14	C16	1.387089
C15	C20	1.483361
C15	C19	1.390656
C16	C21	1.379335
C17	H30	1.087240
C17	H28	1.085653
C17	H29	1.086508
C18	H31	1.092465
C19	C22	1.384795
C19	H32	1.081189
C20	C23	1.507349
C21	H33	1.082045
C21	C22	1.385366
C22	H34	1.080952
C26	H37	1.088762
C26	H35	1.086004
C26	H36	1.088736
C27	H39	1.089072
C27	H40	1.085923
C27	H38	1.088987

Solvation input


CPCM Dielectric	-0.04703295Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1834.32835691	Eh
Nuclear Repulsion	3068.49311384	Eh
Electronic Energy	-4902.82147075	Eh
One Electron Energy	-8626.96886844	Eh
Two Electron Energy	3724.14739770	Eh
Potential Energy	-3662.37360798	Eh
Kinetic Energy	1828.04525108	Eh
Virial Ratio	2.00343706
Dispersion correction	-0.026152049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.77327	17.90075	0.12748
y	-8.10268	9.43948	1.33680
z	3.85339	-2.06675	1.78664
μ [Debye]			5.68100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32835691	Eh
Final Single Point Energy	-1834.35450896
CPCM Dielectric	-0.04703295	Eh
Nuclear Repulsion	3068.49311384	Eh
Dispersion correction	-0.026152049	Eh

Report data

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