tolprocarb_CONF57_water

Title:	tolprocarb_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399688
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_CONF57_water
F	-2.629017	-3.207604	0.294650
F	-2.052592	-1.426335	-0.778424
F	-1.209170	-3.326651	-1.321926
O	0.573473	-1.750916	0.035838
O	1.268105	-0.795446	1.955838
O	0.551987	1.526200	-1.965555
N	2.361521	-0.448538	-0.015587
N	1.255567	2.158451	0.087114
C	3.191705	0.657664	0.418843
C	4.673325	0.435725	0.089787
C	2.665855	1.979307	-0.159843
C	4.930439	0.147441	-1.386266
C	5.265012	-0.664065	0.962554
C	1.397780	-0.964764	0.758988
C	0.304422	1.805677	-0.793250
C	-1.098572	1.787561	-0.292001
C	-2.135124	1.963742	-1.208492
C	-1.420057	1.527345	1.036971
C	-3.783838	1.631961	0.530097
C	-0.492807	-2.374106	0.723871
C	-3.453864	1.898571	-0.799530
C	-2.745822	1.448714	1.437807
C	-5.216690	1.538618	0.954658
C	-1.597520	-2.582236	-0.282144
H	3.103077	0.715982	1.504786
H	5.177803	1.374235	0.343652
H	3.212539	2.803522	0.298425
H	2.843271	2.036939	-1.231993
H	4.524974	0.916764	-2.044572
H	6.002794	0.094462	-1.577627
H	4.504622	-0.811054	-1.690829
H	6.333909	-0.774520	0.773807
H	5.138950	-0.445405	2.024285
H	4.796365	-1.629330	0.762670
H	2.290731	-0.608206	-1.011366
H	0.986533	2.374452	1.034480
H	-1.911116	2.160396	-2.248755
H	-0.648556	1.348059	1.774997
H	-0.876869	-1.762563	1.541730
H	-0.183989	-3.341133	1.128627
H	-4.243837	2.048873	-1.525740
H	-2.973215	1.231909	2.474185
H	-5.743331	0.767860	0.390020
H	-5.306987	1.298977	2.012960
H	-5.743851	2.477274	0.777535

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	1.337072
F2	C24	1.337719
F3	C24	1.336457
O4	C14	1.349245
O4	C20	1.413757
O5	C14	1.215703
O6	C15	1.230323
N7	C14	1.339870
N7	H35	1.010980
N7	C9	1.449696
N8	C11	1.442911
N8	H36	1.008235
N8	C15	1.343193
C9	H25	1.091113
C9	C10	1.533862
C9	C11	1.535622
C10	C12	1.525761
C10	H26	1.095329
C10	C13	1.523599
C11	H27	1.090047
C11	H28	1.088257
C12	H29	1.090700
C12	H30	1.090583
C12	H31	1.092150
C13	H33	1.091319
C13	H32	1.091039
C13	H34	1.091476
C15	C16	1.489957
C16	C18	1.391845
C16	C17	1.394789
C17	H37	1.082127
C17	C21	1.382235
C18	C22	1.387265
C18	H38	1.082608
C19	C22	1.391041
C19	C23	1.497341
C19	C21	1.395662
C20	H39	1.091046
C20	H40	1.092857
C20	C24	1.508567
C21	H41	1.083526
C22	H42	1.082955
C23	H45	1.091030
C23	H44	1.088845
C23	H43	1.090979

Solvation input


CPCM Dielectric	-0.04667216Eh
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	-1257.31225139	Eh
Nuclear Repulsion	2285.09436409	Eh
Electronic Energy	-3542.40661548	Eh
One Electron Energy	-6266.41870679	Eh
Two Electron Energy	2724.01209130	Eh
Potential Energy	-2509.50650759	Eh
Kinetic Energy	1252.19425620	Eh
Virial Ratio	2.00408722
Dispersion correction	-0.024446133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.26971	-24.51829	0.75142
y	19.29401	-18.51741	0.77660
z	7.01118	-5.39276	1.61843
μ [Debye]			4.94643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31225139	Eh
Final Single Point Energy	-1257.33669753
CPCM Dielectric	-0.04667216	Eh
Nuclear Repulsion	2285.09436409	Eh
Dispersion correction	-0.024446133	Eh

Report data

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