tolprocarb_CONF85_water

Title:	tolprocarb_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399669
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF85_water
F	-2.766315	-3.236578	0.189084
F	-2.163566	-1.461598	-0.880476
F	-1.310040	-3.365145	-1.395929
O	0.448144	-1.800243	-0.006355
O	1.168691	-0.951713	1.950147
O	0.642734	1.399241	-1.905627
N	2.339373	-0.646757	0.016470
N	1.331124	1.988756	0.164913
C	3.208065	0.412910	0.496248
C	4.683941	0.108750	0.201357
C	2.741082	1.767600	-0.057942
C	5.595936	1.119532	0.888560
C	5.009972	0.012412	-1.285446
C	1.314066	-1.101808	0.752233
C	0.384109	1.678365	-0.735689
C	-1.029349	1.716701	-0.263303
C	-1.393419	1.471794	1.058784
C	-2.034922	1.952198	-1.199147
C	-3.735920	1.727987	0.506255
C	-0.642584	-2.402282	0.662814
C	-2.728165	1.474447	1.433069
C	-3.364090	1.969863	-0.815736
C	-5.178510	1.713258	0.907812
C	-1.721267	-2.615065	-0.368685
H	3.099196	0.441250	1.581387
H	4.879713	-0.868951	0.652112
H	3.295271	2.568351	0.429787
H	2.942900	1.845357	-1.124699
H	5.527361	2.110000	0.435337
H	5.356658	1.219708	1.948987
H	6.637105	0.802912	0.815370
H	6.043797	-0.308592	-1.420318
H	4.382802	-0.710981	-1.809395
H	4.903790	0.973875	-1.790676
H	2.279901	-0.772754	-0.984973
H	1.051935	2.195767	1.111609
H	-0.649053	1.248885	1.812614
H	-1.780301	2.139328	-2.234010
H	-1.044490	-1.771658	1.457584
H	-0.355229	-3.364695	1.093272
H	-2.988173	1.275122	2.465463
H	-4.127542	2.174802	-1.556509
H	-5.618008	0.727770	0.738988
H	-5.303830	1.947302	1.964193
H	-5.761684	2.427935	0.327895

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.337726
F2	C24	1.337178
F3	C24	1.336771
O4	C14	1.346510
O4	C20	1.414187
O5	C14	1.216002
O6	C15	1.230265
N7	H35	1.011089
N7	C14	1.341519
N7	C9	1.451794
N8	C11	1.444492
N8	H36	1.008481
N8	C15	1.343229
C9	C10	1.535475
C9	H25	1.090955
C9	C11	1.536354
C10	H26	1.094260
C10	C13	1.525176
C10	C12	1.525012
C11	H27	1.089131
C11	H28	1.088461
C12	H31	1.090705
C12	H29	1.091394
C12	H30	1.091693
C13	H33	1.091404
C13	H32	1.090884
C13	H34	1.091303
C15	C16	1.490799
C16	C18	1.393714
C16	C17	1.392997
C17	C21	1.386233
C17	H37	1.082603
C18	H38	1.082031
C18	C22	1.383475
C19	C21	1.392421
C19	C23	1.497508
C19	C22	1.394425
C20	C24	1.507589
C20	H39	1.091272
C20	H40	1.092751
C21	H41	1.083131
C22	H42	1.083330
C23	H45	1.089568
C23	H44	1.089230
C23	H43	1.092175

Solvation input


CPCM Dielectric	-0.04648051Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31181321	Eh
Nuclear Repulsion	2279.25546736	Eh
Electronic Energy	-3536.56728057	Eh
One Electron Energy	-6254.67749345	Eh
Two Electron Energy	2718.11021288	Eh
Potential Energy	-2509.50235551	Eh
Kinetic Energy	1252.19054230	Eh
Virial Ratio	2.00408985
Dispersion correction	-0.024387326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.94002	-26.17581	0.76421
y	23.11400	-22.40542	0.70857
z	7.69687	-6.01443	1.68245
μ [Debye]			5.03040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31181321	Eh
Final Single Point Energy	-1257.33620054
CPCM Dielectric	-0.04648051	Eh
Nuclear Repulsion	2279.25546736	Eh
Dispersion correction	-0.024387326	Eh

Report data

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