tolprocarb_CONF28_gas

Title:	tolprocarb_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399914
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_CONF28_gas
F	0.436738	-3.765164	1.266359
F	-1.654644	-4.267956	1.051842
F	-0.348169	-4.277970	-0.665551
O	0.125300	-1.511454	-0.313094
O	0.639956	-0.621430	1.700452
O	0.594833	2.069366	-2.021632
N	1.975464	-0.321733	-0.122780
N	1.084068	2.337621	0.168546
C	2.860802	0.647749	0.478666
C	4.336253	0.311527	0.219958
C	2.491152	2.073201	0.036367
C	4.693499	0.228480	-1.261833
C	4.726390	-0.976658	0.936802
C	0.898648	-0.794953	0.534701
C	0.223595	2.225380	-0.874434
C	-1.225920	2.329979	-0.529523
C	-1.752179	1.875953	0.674928
C	-2.093310	2.855142	-1.483986
C	-3.981109	2.516470	-0.011528
C	-0.981269	-2.183450	0.230821
C	-3.114127	1.966000	0.924101
C	-3.445629	2.958427	-1.220796
C	-5.451545	2.634630	0.259241
C	-0.625927	-3.637656	0.472324
H	2.696136	0.579969	1.555944
H	4.915697	1.132637	0.658786
H	3.055934	2.791193	0.635651
H	2.762073	2.243873	-1.004504
H	4.442804	1.134266	-1.814327
H	5.765053	0.067916	-1.382484
H	4.195375	-0.611536	-1.750436
H	4.177501	-1.830231	0.537267
H	5.790579	-1.182874	0.817529
H	4.517228	-0.922338	2.005959
H	1.971628	-0.402240	-1.128155
H	0.713781	2.483954	1.091126
H	-1.119335	1.403597	1.416722
H	-1.696429	3.184971	-2.434606
H	-1.791303	-2.126912	-0.497617
H	-1.319390	-1.731692	1.164612
H	-3.506188	1.593371	1.862483
H	-4.102066	3.383342	-1.970875
H	-5.758138	3.680345	0.314782
H	-6.040174	2.169113	-0.532027
H	-5.728043	2.161098	1.199984

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	1.332669
F2	C24	1.338424
F3	C24	1.334882
O4	C20	1.404250
O4	C14	1.352848
O5	C14	1.206651
O6	C15	1.215821
N7	C14	1.347498
N7	H35	1.008601
N7	C9	1.444111
N8	C11	1.437802
N8	H36	1.004828
N8	C15	1.356768
C9	C10	1.535230
C9	H25	1.091896
C9	C11	1.537590
C10	H26	1.096607
C10	C12	1.526508
C10	C13	1.524957
C11	H28	1.089009
C11	H27	1.092535
C12	H31	1.092011
C12	H30	1.090213
C12	H29	1.090205
C13	H34	1.090778
C13	H33	1.090527
C13	H32	1.090639
C15	C16	1.493653
C16	C18	1.392538
C16	C17	1.390608
C17	C21	1.387479
C17	H37	1.083453
C18	H38	1.081656
C18	C22	1.381558
C19	C23	1.499820
C19	C22	1.394415
C19	C21	1.389272
C20	C24	1.516347
C20	H39	1.090859
C20	H40	1.091044
C21	H41	1.083109
C22	H42	1.083550
C23	H45	1.088890
C23	H44	1.090548
C23	H43	1.091148

Total SCF energy

	Value	Units
Total Energy	-1257.29227218	Eh
Nuclear Repulsion	2224.02563081	Eh
Electronic Energy	-3481.31790299	Eh
One Electron Energy	-6143.28609428	Eh
Two Electron Energy	2661.96819128	Eh
Potential Energy	-2509.55992544	Eh
Kinetic Energy	1252.26765326	Eh
Virial Ratio	2.00401242
Dispersion correction	-0.023004469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60786	-13.72305	-0.11519
y	29.76396	-28.72499	1.03897
z	-1.58893	2.00381	0.41488
μ [Debye]			2.85865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29227218	Eh
Final Single Point Energy	-1257.31527665
Nuclear Repulsion	2224.02563081	Eh
Dispersion correction	-0.023004469	Eh

Report data

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