tolprocarb_CONF27_gas

Title:	tolprocarb_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399915
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_CONF27_gas
F	-1.033085	-3.540719	-1.451968
F	-0.175658	-3.832151	0.498071
F	-2.323609	-3.737785	0.268380
O	0.062298	-1.199798	-0.393997
O	0.726953	-0.727841	1.714952
O	0.703606	2.216297	-1.665497
N	2.048718	-0.287951	-0.092855
N	1.177370	2.300394	0.539561
C	2.972910	0.587760	0.590506
C	4.426657	0.307840	0.184580
C	2.588448	2.066465	0.380155
C	4.646919	0.331835	-1.326874
C	4.907541	-1.014098	0.772306
C	0.934996	-0.736078	0.526210
C	0.320380	2.247686	-0.511574
C	-1.137115	2.240633	-0.179498
C	-2.029191	2.685014	-1.152362
C	-1.649423	1.753088	1.019072
C	-3.911220	2.197125	0.285618
C	-1.158588	-1.727425	0.057870
C	-3.391116	2.672468	-0.916905
C	-3.017899	1.729657	1.242483
C	-5.389127	2.206458	0.539722
C	-1.163712	-3.225608	-0.161566
H	2.875879	0.364588	1.654847
H	5.026637	1.113425	0.624535
H	3.139222	2.682563	1.093868
H	2.870348	2.406018	-0.615782
H	4.181698	-0.528720	-1.811882
H	4.260562	1.233905	-1.803331
H	5.711829	0.280628	-1.554237
H	4.838363	-1.018382	1.860971
H	4.309848	-1.847120	0.399748
H	5.947635	-1.206355	0.506596
H	1.996056	-0.208145	-1.097727
H	0.805814	2.316815	1.472724
H	-1.644128	3.038199	-2.099351
H	-0.999745	1.337416	1.779561
H	-1.961305	-1.271969	-0.525668
H	-1.332522	-1.514152	1.113620
H	-4.065962	3.031197	-1.684985
H	-3.393925	1.332692	2.177653
H	-5.665826	1.520914	1.339577
H	-5.727113	3.202434	0.832466
H	-5.951071	1.924631	-0.350636

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	1.334727
F2	C24	1.333891
F3	C24	1.338858
O4	C20	1.404684
O4	C14	1.350340
O5	C14	1.206838
O6	C15	1.216300
N7	H35	1.009411
N7	C14	1.350717
N7	C9	1.444985
N8	C15	1.357238
N8	C11	1.439192
N8	H36	1.004548
C9	H25	1.091807
C9	C11	1.542280
C9	C10	1.535093
C10	C12	1.527607
C10	C13	1.524530
C10	H26	1.096587
C11	H28	1.089337
C11	H27	1.091932
C12	H30	1.090877
C12	H29	1.091887
C12	H31	1.090114
C13	H33	1.090854
C13	H32	1.090869
C13	H34	1.090578
C15	C16	1.494863
C16	C18	1.391664
C16	C17	1.392745
C17	C21	1.382186
C17	H37	1.081574
C18	C22	1.386791
C18	H38	1.083147
C19	C22	1.390014
C19	C23	1.499622
C19	C21	1.393743
C20	H39	1.091930
C20	C24	1.514177
C20	H40	1.091030
C21	H41	1.083536
C22	H42	1.083291
C23	H44	1.091743
C23	H45	1.089929
C23	H43	1.089174

Total SCF energy

	Value	Units
Total Energy	-1257.29201485	Eh
Nuclear Repulsion	2253.63797918	Eh
Electronic Energy	-3510.92999403	Eh
One Electron Energy	-6202.43017772	Eh
Two Electron Energy	2691.50018369	Eh
Potential Energy	-2509.54682529	Eh
Kinetic Energy	1252.25481044	Eh
Virial Ratio	2.00402251
Dispersion correction	-0.024134858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95214	-18.01126	-0.05912
y	26.78290	-25.69911	1.08380
z	3.38383	-2.76553	0.61829
μ [Debye]			3.17511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29201485	Eh
Final Single Point Energy	-1257.3161497
Nuclear Repulsion	2253.63797918	Eh
Dispersion correction	-0.024134858	Eh

Report data

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