tolprocarb_CONF57_gas

Title:	tolprocarb_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399896
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_gas
F	-2.504856	-3.448610	0.343343
F	-1.997828	-1.952623	-1.130684
F	-0.835977	-3.756752	-0.989854
O	0.504308	-1.650321	0.056365
O	1.211065	-0.684429	1.958702
O	0.623247	1.598052	-1.895484
N	2.337015	-0.414179	-0.012245
N	1.276942	2.185262	0.184411
C	3.200709	0.654179	0.438133
C	4.667594	0.407096	0.060115
C	2.684380	2.015482	-0.061053
C	4.884929	0.213017	-1.438535
C	5.232415	-0.775271	0.839414
C	1.345202	-0.885293	0.774975
C	0.341079	1.845336	-0.738703
C	-1.071004	1.800920	-0.255684
C	-2.088387	1.991721	-1.187767
C	-1.417793	1.512971	1.060111
C	-3.769891	1.644359	0.514338
C	-0.595765	-2.183729	0.754067
C	-3.413342	1.927052	-0.803532
C	-2.751066	1.433590	1.435173
C	-5.213024	1.562907	0.912835
C	-1.486068	-2.836983	-0.276987
H	3.139502	0.653906	1.528520
H	5.214988	1.307007	0.365607
H	3.238800	2.814321	0.436338
H	2.851492	2.130777	-1.131016
H	4.494415	1.036274	-2.037381
H	5.949656	0.134932	-1.659398
H	4.421761	-0.709272	-1.794553
H	6.290640	-0.919669	0.618521
H	5.135961	-0.630433	1.916313
H	4.710886	-1.698052	0.581976
H	2.210044	-0.521037	-1.007922
H	0.984833	2.383309	1.125205
H	-1.829079	2.189009	-2.219086
H	-0.661344	1.295504	1.804606
H	-1.164978	-1.409243	1.273915
H	-0.284340	-2.929766	1.489845
H	-4.189022	2.088463	-1.542778
H	-2.998386	1.194913	2.462444
H	-5.744289	0.815958	0.321573
H	-5.327812	1.296642	1.962427
H	-5.719791	2.516552	0.757176

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	1.340457
F2	C24	1.331461
F3	C24	1.332956
O4	C14	1.344906
O4	C20	1.407648
O5	C14	1.208118
O6	C15	1.216105
N7	H35	1.009412
N7	C14	1.351058
N7	C9	1.445751
N8	C11	1.438735
N8	H36	1.004810
N8	C15	1.357766
C9	C10	1.534829
C9	H25	1.092104
C9	C11	1.539132
C10	H26	1.096725
C10	C12	1.526713
C10	C13	1.524573
C11	H28	1.089055
C11	H27	1.092210
C12	H31	1.091737
C12	H30	1.090193
C12	H29	1.090353
C13	H34	1.090776
C13	H33	1.090868
C13	H32	1.090635
C15	C16	1.493070
C16	C18	1.390861
C16	C17	1.392929
C17	H37	1.081565
C17	C21	1.381059
C18	C22	1.387296
C18	H38	1.083411
C19	C22	1.389376
C19	C23	1.499356
C19	C21	1.394211
C20	H39	1.092737
C20	H40	1.093127
C20	C24	1.510779
C21	H41	1.083613
C22	H42	1.083245
C23	H45	1.091092
C23	H44	1.088906
C23	H43	1.090764

Total SCF energy

	Value	Units
Total Energy	-1257.29185205	Eh
Nuclear Repulsion	2275.13505953	Eh
Electronic Energy	-3532.42691158	Eh
One Electron Energy	-6245.59645340	Eh
Two Electron Energy	2713.16954182	Eh
Potential Energy	-2509.55601920	Eh
Kinetic Energy	1252.26416715	Eh
Virial Ratio	2.00401488
Dispersion correction	-0.024318229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75210	-23.39102	0.36108
y	21.88341	-21.10655	0.77687
z	6.56711	-5.67078	0.89633
μ [Debye]			3.15153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29185205	Eh
Final Single Point Energy	-1257.31617028
Nuclear Repulsion	2275.13505953	Eh
Dispersion correction	-0.024318229	Eh

Report data

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