tolprocarb_CONF114_water

Title:	tolprocarb_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399748
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_CONF114_water
F	-1.980954	-4.003964	0.944265
F	-1.311089	-2.199615	-0.038871
F	-0.595853	-4.111066	-0.705007
O	1.313742	-2.695859	0.741595
O	0.957419	-0.741968	1.829073
O	0.701657	3.616723	-0.813652
N	2.296476	-0.875611	-0.011960
N	0.703423	1.370357	-1.099267
C	2.763848	0.496811	-0.066532
C	4.297322	0.569229	-0.070756
C	2.130842	1.208331	-1.262843
C	4.940313	-0.095907	-1.283904
C	4.864110	0.000651	1.224216
C	1.478431	-1.361660	0.922815
C	0.113010	2.537179	-0.797643
C	-1.338767	2.467506	-0.466724
C	-1.886586	1.424871	0.274083
C	-2.168747	3.509658	-0.877423
C	-4.078507	2.445835	0.158866
C	0.221008	-3.326362	1.372496
C	-3.238496	1.422687	0.587359
C	-3.519502	3.488219	-0.581754
C	-5.538389	2.449200	0.493349
C	-0.922156	-3.411013	0.385958
H	2.416067	0.997708	0.838526
H	4.539751	1.636193	-0.105980
H	2.584410	2.189203	-1.388823
H	2.318611	0.648296	-2.180634
H	4.590429	0.326385	-2.226490
H	6.022296	0.037646	-1.253273
H	4.755679	-1.172333	-1.308555
H	4.654152	-1.065623	1.322965
H	5.947216	0.123117	1.257045
H	4.448177	0.504795	2.098381
H	2.619263	-1.508803	-0.730096
H	0.145858	0.529930	-1.077744
H	-1.263132	0.620994	0.645245
H	-1.761739	4.333733	-1.449227
H	-0.106257	-2.809053	2.275141
H	0.533059	-4.333209	1.649971
H	-3.643083	0.610281	1.178591
H	-4.152079	4.296424	-0.929175
H	-6.147418	2.614696	-0.395825
H	-5.849189	1.508677	0.945519
H	-5.778022	3.249731	1.195341

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	1.335796
F2	C24	1.341355
F3	C24	1.336695
O4	C14	1.356484
O4	C20	1.410545
O5	C14	1.215226
O6	C15	1.229706
N7	H35	1.010368
N7	C14	1.333884
N7	C9	1.450847
N8	C11	1.445868
N8	H36	1.008791
N8	C15	1.342028
C9	C10	1.535189
C9	H25	1.091320
C9	C11	1.529090
C10	H26	1.094726
C10	C12	1.525638
C10	C13	1.523641
C11	H27	1.087982
C11	H28	1.091438
C12	H29	1.090513
C12	H31	1.092424
C12	H30	1.090625
C13	H32	1.091226
C13	H33	1.090502
C13	H34	1.091479
C15	C16	1.490644
C16	C18	1.394138
C16	C17	1.391398
C17	C21	1.387735
C17	H37	1.082901
C18	H38	1.082458
C18	C22	1.382902
C19	C23	1.497713
C19	C22	1.395553
C19	C21	1.391422
C20	H40	1.090004
C20	H39	1.090632
C20	C24	1.512365
C21	H41	1.083166
C22	H42	1.083536
C23	H44	1.088870
C23	H45	1.091360
C23	H43	1.090383

Solvation input


CPCM Dielectric	-0.05010858Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31133476	Eh
Nuclear Repulsion	2193.77322541	Eh
Electronic Energy	-3451.08456017	Eh
One Electron Energy	-6082.65705591	Eh
Two Electron Energy	2631.57249574	Eh
Potential Energy	-2509.50001825	Eh
Kinetic Energy	1252.18868348	Eh
Virial Ratio	2.00409096
Dispersion correction	-0.021816248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99749	-18.43182	0.56567
y	22.40309	-24.86288	-2.45979
z	-0.65342	0.08630	-0.56713
μ [Debye]			6.57544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31133476	Eh
Final Single Point Energy	-1257.33315101
CPCM Dielectric	-0.05010858	Eh
Nuclear Repulsion	2193.77322541	Eh
Dispersion correction	-0.021816248	Eh

Report data

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