tolprocarb_CONF20_water

Title:	tolprocarb_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399729
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_CONF20_water
F	-2.266904	-3.744673	0.595507
F	-0.786070	-3.912533	-0.965228
F	-0.165221	-3.638304	1.071214
O	0.094758	-1.301256	-0.468477
O	0.696457	-0.708556	1.629572
O	0.604435	1.936874	-1.964737
N	2.072913	-0.363618	-0.156243
N	1.192351	2.313417	0.183848
C	2.961115	0.600226	0.465686
C	4.437777	0.281421	0.201538
C	2.597655	2.026673	0.021710
C	4.778837	0.150940	-1.279861
C	4.872784	-0.964000	0.963978
C	0.944451	-0.773532	0.442920
C	0.286607	2.131382	-0.792119
C	-1.150977	2.201212	-0.401086
C	-1.609925	1.886394	0.876585
C	-2.085133	2.534621	-1.380751
C	-3.901610	2.259140	0.192204
C	-1.155146	-1.778490	-0.018359
C	-2.965997	1.912682	1.163011
C	-3.436003	2.571537	-1.084518
C	-5.363406	2.312395	0.511911
C	-1.088019	-3.276800	0.173022
H	2.799967	0.537848	1.543002
H	4.998999	1.132678	0.601515
H	3.171331	2.734232	0.620116
H	2.871665	2.194057	-1.018329
H	4.480950	1.023980	-1.861872
H	5.855997	0.035723	-1.406131
H	4.310598	-0.727161	-1.730154
H	4.689270	-0.863534	2.035149
H	4.343268	-1.852798	0.616485
H	5.939657	-1.147364	0.828188
H	2.089134	-0.403748	-1.166582
H	0.869727	2.467135	1.126393
H	-0.928510	1.584428	1.661600
H	-1.756299	2.772213	-2.383954
H	-1.886345	-1.550339	-0.794211
H	-1.481690	-1.303229	0.907326
H	-3.300585	1.649520	2.158960
H	-4.142676	2.839986	-1.860508
H	-5.970667	2.018948	-0.343913
H	-5.614763	1.661668	1.348353
H	-5.663394	3.325714	0.786766

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	1.336850
F2	C24	1.338261
F3	C24	1.337531
O4	C20	1.411601
O4	C14	1.353187
O5	C14	1.214029
O6	C15	1.230399
N7	C14	1.341809
N7	H35	1.011266
N7	C9	1.450756
N8	C15	1.343883
N8	C11	1.443395
N8	H36	1.008021
C9	C10	1.533604
C9	H25	1.091086
C9	C11	1.537520
C10	H26	1.095258
C10	C12	1.525743
C10	C13	1.523686
C11	H28	1.088476
C11	H27	1.089878
C12	H31	1.092279
C12	H30	1.090639
C12	H29	1.090721
C13	H32	1.091411
C13	H34	1.090999
C13	H33	1.091375
C15	C16	1.491453
C16	C17	1.393624
C16	C18	1.394114
C17	C21	1.386240
C17	H37	1.082478
C18	H38	1.082127
C18	C22	1.383462
C19	C21	1.392074
C19	C23	1.497296
C19	C22	1.394418
C20	C24	1.511974
C20	H39	1.090253
C20	H40	1.090595
C21	H41	1.083106
C22	H42	1.083334
C23	H43	1.089638
C23	H45	1.091949
C23	H44	1.089156

Solvation input


CPCM Dielectric	-0.04526002Eh
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	-1257.31182160	Eh
Nuclear Repulsion	2249.64012221	Eh
Electronic Energy	-3506.95194381	Eh
One Electron Energy	-6195.09586817	Eh
Two Electron Energy	2688.14392436	Eh
Potential Energy	-2509.50005629	Eh
Kinetic Energy	1252.18823469	Eh
Virial Ratio	2.00409171
Dispersion correction	-0.023917856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.71794	-17.76510	-0.04717
y	27.53878	-25.88640	1.65238
z	0.74608	0.17054	0.91663
μ [Debye]			4.80445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3118216	Eh
Final Single Point Energy	-1257.33573946
CPCM Dielectric	-0.04526002	Eh
Nuclear Repulsion	2249.64012221	Eh
Dispersion correction	-0.023917856	Eh

Report data

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