tolprocarb_CONF37_gas

Title:	tolprocarb_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399909
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_CONF37_gas
F	-2.235723	-3.743056	0.814541
F	-0.769832	-3.956690	-0.755546
F	-0.129601	-3.547808	1.254212
O	0.037550	-1.289445	-0.395319
O	0.614568	-0.577124	1.671709
O	0.811252	2.100261	-1.772070
N	2.016922	-0.350224	-0.113916
N	1.211351	2.273058	0.449198
C	2.966762	0.518915	0.541143
C	4.405854	0.198643	0.113161
C	2.621262	2.007886	0.326421
C	4.599270	0.199940	-1.402504
C	4.870307	-1.125725	0.708728
C	0.874497	-0.721119	0.503163
C	0.392491	2.195518	-0.634666
C	-1.072200	2.212578	-0.342784
C	-1.927831	1.639327	-1.280900
C	-1.622138	2.773920	0.803457
C	-3.849373	2.158177	0.092896
C	-1.186293	-1.785470	0.084217
C	-3.291549	1.605610	-1.059243
C	-2.992280	2.747333	1.014455
C	-5.331308	2.116798	0.319658
C	-1.070519	-3.273372	0.352424
H	2.883813	0.309789	1.609861
H	5.030739	0.996656	0.531341
H	3.166655	2.604188	1.061184
H	2.937724	2.348086	-0.657983
H	4.122809	-0.665453	-1.867767
H	4.207020	1.095929	-1.884790
H	5.659272	0.139901	-1.648783
H	5.901677	-1.341927	0.428239
H	4.819578	-1.115776	1.798227
H	4.250394	-1.951296	0.356659
H	2.005583	-0.351738	-1.122551
H	0.801900	2.091821	1.351120
H	-1.511744	1.221794	-2.187874
H	-0.994746	3.267940	1.535058
H	-1.931828	-1.616535	-0.694038
H	-1.511255	-1.273378	0.991525
H	-3.939197	1.151597	-1.800239
H	-3.399601	3.200538	1.909799
H	-5.685629	1.090305	0.426861
H	-5.616791	2.658149	1.220262
H	-5.873053	2.557969	-0.517771

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	1.338602
F2	C24	1.336014
F3	C24	1.331865
O4	C20	1.404915
O4	C14	1.353050
O5	C14	1.205735
O6	C15	1.215781
N7	H35	1.008700
N7	C14	1.350365
N7	C9	1.444542
N8	C15	1.360627
N8	C11	1.439875
N8	H36	1.006956
C9	H25	1.092141
C9	C11	1.543538
C9	C10	1.535164
C10	C12	1.527957
C10	C13	1.524588
C10	H26	1.096440
C11	H28	1.088547
C11	H27	1.092202
C12	H30	1.090530
C12	H29	1.091966
C12	H31	1.089891
C13	H34	1.090785
C13	H33	1.090725
C13	H32	1.090478
C15	C16	1.493588
C16	C18	1.389750
C16	C17	1.393120
C17	C21	1.382026
C17	H37	1.081695
C18	C22	1.386548
C18	H38	1.083013
C19	C21	1.394246
C19	C23	1.499755
C19	C22	1.389599
C20	H40	1.091351
C20	C24	1.516308
C20	H39	1.090891
C21	H41	1.083813
C22	H42	1.083026
C23	H45	1.090599
C23	H44	1.088875
C23	H43	1.091203

Total SCF energy

	Value	Units
Total Energy	-1257.29104393	Eh
Nuclear Repulsion	2261.32357957	Eh
Electronic Energy	-3518.61462350	Eh
One Electron Energy	-6217.81958190	Eh
Two Electron Energy	2699.20495840	Eh
Potential Energy	-2509.55123824	Eh
Kinetic Energy	1252.26019430	Eh
Virial Ratio	2.00401742
Dispersion correction	-0.024054197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06823	-17.16990	-0.10167
y	26.06837	-25.19458	0.87379
z	-1.62373	2.00835	0.38461
μ [Debye]			2.44035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29104393	Eh
Final Single Point Energy	-1257.31509813
Nuclear Repulsion	2261.32357957	Eh
Dispersion correction	-0.024054197	Eh

Report data

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