tolprocarb_CONF144_gas

Title:	tolprocarb_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399923
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_CONF144_gas
F	-0.380205	-5.633795	-0.145962
F	-0.196141	-4.345336	-1.867807
F	1.399519	-4.440467	-0.431167
O	-0.096755	-2.094281	-0.194266
O	1.192909	-1.890233	1.656172
O	-0.170383	1.677095	-1.648723
N	1.313788	-0.400561	-0.056627
N	0.738213	2.429024	0.278666
C	2.266594	0.487974	0.574936
C	3.713171	-0.019303	0.424929
C	2.060158	1.902271	0.029690
C	4.683857	0.778927	1.289864
C	4.180822	-0.074992	-1.024745
C	0.850315	-1.493390	0.570853
C	-0.289186	2.270380	-0.591083
C	-1.591913	2.863675	-0.173909
C	-1.692772	3.973992	0.659108
C	-2.758876	2.291066	-0.668942
C	-4.105406	3.896908	0.536516
C	-0.582343	-3.337681	0.236524
C	-2.933403	4.482972	1.005172
C	-3.995013	2.795362	-0.307809
C	-5.448332	4.425997	0.942876
C	0.072633	-4.445334	-0.563952
H	2.042387	0.503882	1.647366
H	3.699868	-1.041161	0.814592
H	2.785783	2.574186	0.489358
H	2.239085	1.936686	-1.045290
H	4.339152	0.848332	2.323396
H	5.662690	0.299115	1.307622
H	4.836501	1.793965	0.917260
H	4.303819	0.920114	-1.457417
H	5.148552	-0.572674	-1.093646
H	3.486343	-0.632658	-1.653452
H	0.905578	-0.132506	-0.941079
H	0.528404	2.735260	1.212955
H	-0.803586	4.479902	1.015681
H	-2.690813	1.444087	-1.338108
H	-1.658441	-3.358870	0.055169
H	-0.403051	-3.504134	1.300359
H	-2.990140	5.357746	1.641688
H	-4.892533	2.328905	-0.695571
H	-5.429585	5.506348	1.083295
H	-6.211088	4.199488	0.198894
H	-5.772521	3.981944	1.886160

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	1.338737
F2	C24	1.335019
F3	C24	1.333522
O4	C20	1.402647
O4	C14	1.357726
O5	C14	1.205310
O6	C15	1.218484
N7	C9	1.447828
N7	C14	1.342689
N7	H35	1.010319
N8	C11	1.444644
N8	H36	1.005334
N8	C15	1.355426
C9	C11	1.529753
C9	H25	1.095732
C9	C10	1.540265
C10	H26	1.093713
C10	C13	1.524255
C10	C12	1.525620
C11	H28	1.090312
C11	H27	1.090549
C12	H31	1.091987
C12	H29	1.091708
C12	H30	1.090252
C13	H34	1.090213
C13	H33	1.090383
C13	H32	1.092048
C15	C16	1.491017
C16	C17	1.391723
C16	C18	1.390950
C17	C21	1.384914
C17	H37	1.083393
C18	C22	1.383028
C18	H38	1.081568
C19	C22	1.392291
C19	C21	1.391654
C19	C23	1.499505
C20	C24	1.515470
C20	H40	1.091603
C20	H39	1.091479
C21	H41	1.083329
C22	H42	1.083275
C23	H44	1.089317
C23	H43	1.089600
C23	H45	1.091818

Total SCF energy

	Value	Units
Total Energy	-1257.29309258	Eh
Nuclear Repulsion	2142.78134395	Eh
Electronic Energy	-3400.07443654	Eh
One Electron Energy	-5980.87196639	Eh
Two Electron Energy	2580.79752985	Eh
Potential Energy	-2509.54800623	Eh
Kinetic Energy	1252.25491364	Eh
Virial Ratio	2.00402329
Dispersion correction	-0.020446120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75123	-8.34117	-0.58994
y	41.30476	-39.42011	1.88465
z	9.61987	-8.66257	0.95729
μ [Debye]			5.57827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29309258	Eh
Final Single Point Energy	-1257.3135387
Nuclear Repulsion	2142.78134395	Eh
Dispersion correction	-0.020446120	Eh

Report data

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