tolprocarb_CONF51_gas

Title:	tolprocarb_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399900
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_CONF51_gas
F	-2.146151	-1.652346	-0.964756
F	-1.101359	-3.527234	-1.129848
F	-2.635151	-3.279701	0.366370
O	0.440004	-1.582552	0.062434
O	1.265459	-0.858700	2.024440
O	0.838631	1.935598	-1.524408
N	2.321254	-0.409878	0.049625
N	1.324241	2.115207	0.667894
C	3.259254	0.545129	0.592775
C	4.649725	0.394374	-0.039167
C	2.742844	1.998694	0.470251
C	4.622186	0.428332	-1.566300
C	5.343093	-0.869846	0.454586
C	1.341831	-0.930234	0.820660
C	0.461610	1.959305	-0.367095
C	-0.984890	1.815588	-0.024908
C	-1.912768	2.056399	-1.034709
C	-1.449664	1.395473	1.217699
C	-3.737679	1.476951	0.439988
C	-0.625342	-2.181672	0.761241
C	-3.264946	1.899174	-0.800428
C	-2.807540	1.229120	1.443003
C	-5.203825	1.263288	0.667343
C	-1.628236	-2.658806	-0.264909
H	3.346991	0.311844	1.655411
H	5.232009	1.257460	0.305688
H	3.258866	2.616441	1.207407
H	2.978964	2.412581	-0.508754
H	5.634562	0.517645	-1.960666
H	4.205831	-0.493116	-1.978540
H	4.044086	1.261632	-1.967727
H	4.778907	-1.759680	0.171995
H	6.342278	-0.961454	0.026949
H	5.446326	-0.873821	1.540549
H	2.152732	-0.387039	-0.945174
H	0.975389	2.103280	1.609485
H	-1.561820	2.366030	-2.009532
H	-0.766117	1.147994	2.021213
H	-1.122787	-1.475350	1.429994
H	-0.286848	-3.033317	1.357710
H	-3.968713	2.099414	-1.599426
H	-3.145365	0.893558	2.416142
H	-5.519627	0.296678	0.270252
H	-5.456872	1.279587	1.726552
H	-5.800949	2.027125	0.169676

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	1.330783
F2	C24	1.334124
F3	C24	1.340859
O4	C20	1.407920
O4	C14	1.346743
O5	C14	1.208320
O6	C15	1.217407
N7	H35	1.009231
N7	C14	1.350753
N7	C9	1.444609
N8	C15	1.356333
N8	C11	1.437036
N8	H36	1.004208
C9	C11	1.547431
C9	H25	1.091474
C9	C10	1.534760
C10	C12	1.527759
C10	C13	1.524075
C10	H26	1.096767
C11	H27	1.091462
C11	H28	1.088809
C12	H31	1.090748
C12	H29	1.090141
C12	H30	1.091952
C13	H32	1.090857
C13	H34	1.090866
C13	H33	1.090704
C15	C16	1.493355
C16	C17	1.392353
C16	C18	1.391612
C17	H37	1.081349
C17	C21	1.381301
C18	C22	1.386457
C18	H38	1.083567
C19	C22	1.390186
C19	C23	1.498975
C19	C21	1.392975
C20	H40	1.093459
C20	H39	1.092508
C20	C24	1.512097
C21	H41	1.083412
C22	H42	1.083387
C23	H45	1.089806
C23	H44	1.089138
C23	H43	1.091672

Total SCF energy

	Value	Units
Total Energy	-1257.29112779	Eh
Nuclear Repulsion	2292.33477975	Eh
Electronic Energy	-3549.62590754	Eh
One Electron Energy	-6279.98880807	Eh
Two Electron Energy	2730.36290054	Eh
Potential Energy	-2509.54508172	Eh
Kinetic Energy	1252.25395393	Eh
Virial Ratio	2.00402249
Dispersion correction	-0.024958514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.47164	-24.19339	0.27825
y	19.47709	-19.00026	0.47683
z	5.04810	-4.20712	0.84098
μ [Debye]			2.55705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29112779	Eh
Final Single Point Energy	-1257.3160863
Nuclear Repulsion	2292.33477975	Eh
Dispersion correction	-0.024958514	Eh

Report data

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