tolprocarb_CONF81_gas

Title:	tolprocarb_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399880
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_CONF81_gas
F	-1.326352	-3.420871	-1.518905
F	-0.554669	-3.833999	0.445949
F	-2.671664	-3.528010	0.167377
O	-0.046834	-1.211372	-0.415817
O	0.654204	-0.879512	1.707225
O	0.936109	2.161243	-1.498657
N	2.013410	-0.482376	-0.082117
N	1.285718	2.068466	0.733403
C	3.005890	0.273974	0.648626
C	4.423197	-0.063223	0.162508
C	2.694364	1.790378	0.611942
C	5.472437	0.676893	0.987996
C	4.640111	0.181241	-1.328918
C	0.862704	-0.858847	0.519295
C	0.490121	2.133464	-0.367797
C	-0.982564	2.139066	-0.114436
C	-1.558425	2.490078	1.100952
C	-1.819283	1.761360	-1.162537
C	-3.772116	2.047891	0.234904
C	-1.313349	-1.634284	0.024610
C	-2.933984	2.446035	1.269332
C	-3.189199	1.709836	-0.986010
C	-5.259278	1.981581	0.416072
C	-1.458310	-3.120148	-0.224560
H	2.934369	-0.057350	1.686529
H	4.551337	-1.135081	0.343214
H	3.222751	2.288271	1.426266
H	3.040474	2.240910	-0.316761
H	5.472137	1.749456	0.785570
H	5.316813	0.538290	2.059502
H	6.471691	0.308929	0.754168
H	5.660999	-0.082648	-1.607006
H	3.982911	-0.426160	-1.952368
H	4.492138	1.225396	-1.608442
H	1.969644	-0.341977	-1.080265
H	0.855807	1.814126	1.607202
H	-0.949397	2.833684	1.927915
H	-1.382604	1.505472	-2.118391
H	-2.067065	-1.093864	-0.551615
H	-1.470324	-1.422957	1.083530
H	-3.360469	2.734339	2.222118
H	-3.820438	1.407968	-1.813724
H	-5.612942	0.949295	0.394989
H	-5.569563	2.414940	1.365555
H	-5.779983	2.516217	-0.378915

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	1.335356
F2	C24	1.332566
F3	C24	1.338728
O4	C20	1.406019
O4	C14	1.351284
O5	C14	1.206266
O6	C15	1.215945
N7	H35	1.008924
N7	C14	1.351869
N7	C9	1.446052
N8	C15	1.360089
N8	C11	1.440961
N8	H36	1.006497
C9	C10	1.535829
C9	H25	1.091849
C9	C11	1.548507
C10	H26	1.094511
C10	C13	1.526816
C10	C12	1.526469
C11	H28	1.088697
C11	H27	1.090969
C12	H31	1.090221
C12	H29	1.091498
C12	H30	1.091584
C13	H33	1.090659
C13	H32	1.090497
C13	H34	1.091004
C15	C16	1.494331
C16	C17	1.389962
C16	C18	1.393297
C17	C21	1.386526
C17	H37	1.082981
C18	C22	1.382203
C18	H38	1.081584
C19	C22	1.394527
C19	C23	1.499623
C19	C21	1.389613
C20	C24	1.513569
C20	H40	1.091152
C20	H39	1.091869
C21	H41	1.082963
C22	H42	1.083835
C23	H45	1.090401
C23	H44	1.088850
C23	H43	1.091392

Total SCF energy

	Value	Units
Total Energy	-1257.28977605	Eh
Nuclear Repulsion	2264.11530440	Eh
Electronic Energy	-3521.40508045	Eh
One Electron Energy	-6223.26051633	Eh
Two Electron Energy	2701.85543588	Eh
Potential Energy	-2509.54421229	Eh
Kinetic Energy	1252.25443624	Eh
Virial Ratio	2.00402102
Dispersion correction	-0.024429718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39474	-21.41985	-0.02511
y	28.42776	-27.54813	0.87963
z	4.10186	-3.49440	0.60746
μ [Debye]			2.71792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.28977605	Eh
Final Single Point Energy	-1257.31420577
Nuclear Repulsion	2264.1153044	Eh
Dispersion correction	-0.024429718	Eh

Report data

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