tolprocarb_CONF54_gas

Title:	tolprocarb_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399897
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_CONF54_gas
F	-0.472658	-4.021308	-0.753335
F	-2.370280	-3.701548	0.226301
F	-1.775202	-2.450968	-1.429061
O	0.421662	-1.577975	0.009744
O	1.037142	-0.627578	1.952721
O	0.708050	1.586243	-1.802675
N	2.279055	-0.382214	0.048726
N	1.237408	2.220645	0.305813
C	3.149991	0.657431	0.545858
C	4.608495	0.411817	0.133920
C	2.655725	2.054070	0.120631
C	4.783287	0.211566	-1.370198
C	5.194757	-0.768583	0.899701
C	1.235434	-0.830093	0.779897
C	0.358233	1.885000	-0.677906
C	-1.078061	1.883433	-0.276308
C	-1.597054	2.738278	0.689412
C	-1.932765	0.984628	-0.908207
C	-3.797060	1.775822	0.413741
C	-0.696180	-2.138837	0.653035
C	-2.941292	2.686941	1.022969
C	-3.268105	0.922941	-0.553727
C	-5.256289	1.732223	0.757342
C	-1.327103	-3.084772	-0.342265
H	3.098785	0.603508	1.635591
H	5.163403	1.313054	0.420633
H	3.186420	2.809970	0.703766
H	2.878440	2.246388	-0.927701
H	5.841957	0.185004	-1.628583
H	4.357140	-0.738657	-1.698113
H	4.328019	1.004451	-1.964881
H	5.150164	-0.610212	1.978091
H	4.649415	-1.686702	0.676984
H	6.239572	-0.930323	0.632193
H	2.196037	-0.473611	-0.952755
H	0.898430	2.198136	1.253895
H	-0.964609	3.475732	1.168505
H	-1.541285	0.328745	-1.673476
H	-1.423721	-1.374062	0.940421
H	-0.416609	-2.695764	1.550913
H	-3.330488	3.370802	1.767364
H	-3.914328	0.204404	-1.043902
H	-5.462570	2.224740	1.706628
H	-5.851091	2.235215	-0.007509
H	-5.621568	0.707675	0.826775

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	1.332724
F2	C24	1.338618
F3	C24	1.335525
O4	C14	1.347104
O4	C20	1.406400
O5	C14	1.206585
O6	C15	1.215209
N7	H35	1.009064
N7	C14	1.350686
N7	C9	1.444483
N8	C11	1.440022
N8	H36	1.007111
N8	C15	1.361363
C9	C10	1.535335
C9	H25	1.092267
C9	C11	1.541336
C10	H26	1.096520
C10	C12	1.527424
C10	C13	1.524293
C11	H28	1.088847
C11	H27	1.092277
C12	H30	1.091812
C12	H29	1.090069
C12	H31	1.090680
C13	H34	1.090577
C13	H33	1.090845
C13	H32	1.090869
C15	C16	1.491383
C16	C18	1.392001
C16	C17	1.390226
C17	C21	1.385955
C17	H37	1.083215
C18	C22	1.382966
C18	H38	1.081238
C19	C23	1.499771
C19	C21	1.390552
C19	C22	1.393985
C20	C24	1.511118
C20	H39	1.093978
C20	H40	1.092938
C21	H41	1.083173
C22	H42	1.083592
C23	H43	1.089160
C23	H44	1.091690
C23	H45	1.089930

Total SCF energy

	Value	Units
Total Energy	-1257.29170202	Eh
Nuclear Repulsion	2266.89679531	Eh
Electronic Energy	-3524.18849733	Eh
One Electron Energy	-6228.92618401	Eh
Two Electron Energy	2704.73768667	Eh
Potential Energy	-2509.55940254	Eh
Kinetic Energy	1252.26770052	Eh
Virial Ratio	2.00401192
Dispersion correction	-0.024324288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75972	-21.50483	0.25489
y	24.37395	-23.54268	0.83127
z	6.92615	-6.00088	0.92527
μ [Debye]			3.22728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29170202	Eh
Final Single Point Energy	-1257.31602631
Nuclear Repulsion	2266.89679531	Eh
Dispersion correction	-0.024324288	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License