tolprocarb_CONF41_gas

Title:	tolprocarb_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399907
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_CONF41_gas
F	-2.797888	-3.225515	0.221470
F	-1.931640	-2.240135	-1.487539
F	-0.961161	-3.961961	-0.640970
O	0.309131	-1.593533	-0.048692
O	1.005777	-0.551872	1.819683
O	0.646963	1.575005	-1.951815
N	2.226669	-0.495182	-0.111252
N	1.322726	2.138868	0.134421
C	3.181434	0.504740	0.312931
C	4.581583	0.157675	-0.210858
C	2.721524	1.912844	-0.121112
C	5.048758	-1.189137	0.330696
C	5.598309	1.244053	0.132262
C	1.172654	-0.840737	0.659514
C	0.376099	1.856613	-0.801164
C	-1.033292	1.884726	-0.310042
C	-1.967962	1.091570	-0.969198
C	-1.449852	2.644143	0.777792
C	-3.697500	1.778660	0.575672
C	-0.877342	-1.962690	0.614168
C	-3.275392	1.029675	-0.521214
C	-2.765149	2.592687	1.209820
C	-5.124147	1.729470	1.035431
C	-1.640616	-2.854524	-0.339428
H	3.207875	0.469485	1.405623
H	4.521465	0.089933	-1.305295
H	3.302716	2.669134	0.408366
H	2.898576	2.058255	-1.187347
H	6.022457	-1.454224	-0.082643
H	5.151083	-1.155855	1.417721
H	4.354571	-1.992393	0.088789
H	6.598103	0.939674	-0.178104
H	5.387575	2.192573	-0.361294
H	5.634688	1.425965	1.209097
H	2.131359	-0.645363	-1.104684
H	1.037705	2.112911	1.099642
H	-1.657688	0.513003	-1.828111
H	-0.760339	3.306017	1.287157
H	-1.488347	-1.089892	0.861496
H	-0.678302	-2.511658	1.538119
H	-3.982184	0.388796	-1.035074
H	-3.070388	3.197663	2.054737
H	-5.516111	0.712663	1.017744
H	-5.234876	2.111365	2.049288
H	-5.763262	2.332568	0.387916

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	1.338477
F2	C24	1.334289
F3	C24	1.333793
O4	C20	1.408325
O4	C14	1.346822
O5	C14	1.207180
O6	C15	1.215182
N7	C9	1.446151
N7	H35	1.009230
N7	C14	1.350717
N8	C15	1.360548
N8	H36	1.006758
N8	C11	1.439799
C9	C11	1.543589
C9	H25	1.093580
C9	C10	1.534675
C10	H26	1.098178
C10	C12	1.524938
C10	C13	1.526984
C11	H28	1.090573
C11	H27	1.090920
C12	H31	1.088869
C12	H30	1.092338
C12	H29	1.090509
C13	H34	1.092698
C13	H33	1.089815
C13	H32	1.090212
C15	C16	1.492774
C16	C17	1.391830
C16	C18	1.390546
C17	C21	1.383436
C17	H37	1.081083
C18	C22	1.385389
C18	H38	1.083032
C19	C21	1.393669
C19	C23	1.499707
C19	C22	1.390706
C20	H39	1.093743
C20	H40	1.093009
C20	C24	1.512382
C21	H41	1.083666
C22	H42	1.083075
C23	H44	1.089041
C23	H45	1.091545
C23	H43	1.089883

Total SCF energy

	Value	Units
Total Energy	-1257.29159451	Eh
Nuclear Repulsion	2271.88071310	Eh
Electronic Energy	-3529.17230760	Eh
One Electron Energy	-6238.86815578	Eh
Two Electron Energy	2709.69584818	Eh
Potential Energy	-2509.54869186	Eh
Kinetic Energy	1252.25709736	Eh
Virial Ratio	2.00402034
Dispersion correction	-0.024556106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.78388	-25.38324	0.40064
y	23.94368	-23.24261	0.70107
z	9.14960	-8.22406	0.92554
μ [Debye]			3.12201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29159451	Eh
Final Single Point Energy	-1257.31615061
Nuclear Repulsion	2271.8807131	Eh
Dispersion correction	-0.024556106	Eh

Report data

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