tolprocarb_CONF55_water

Title:	tolprocarb_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399689
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_CONF55_water
F	-2.787488	-3.109694	0.264321
F	-1.874047	-2.122602	-1.418950
F	-0.901120	-3.809008	-0.515664
O	0.299800	-1.427282	0.085211
O	0.898214	-0.285547	1.927345
O	0.728747	1.729278	-1.985659
N	2.233186	-0.353924	0.073050
N	1.362535	2.325533	0.097962
C	3.171536	0.678976	0.466946
C	4.611284	0.317024	0.075782
C	2.767542	2.054642	-0.095227
C	4.772996	-0.029703	-1.401667
C	5.157124	-0.804438	0.950514
C	1.134365	-0.641998	0.788516
C	0.437120	1.980929	-0.818632
C	-0.978392	1.894773	-0.353650
C	-1.438436	2.432647	0.845995
C	-1.876237	1.183930	-1.149703
C	-3.651269	1.532732	0.455095
C	-0.910542	-1.793089	0.719421
C	-2.757204	2.258094	1.237399
C	-3.186236	1.000835	-0.747090
C	-5.070554	1.321796	0.882800
C	-1.617363	-2.713066	-0.246434
H	3.134112	0.745851	1.555678
H	5.203697	1.216186	0.276075
H	3.351594	2.818611	0.417678
H	2.999793	2.135313	-1.154665
H	4.365362	0.734716	-2.064196
H	5.830388	-0.135114	-1.646710
H	4.294569	-0.979115	-1.651419
H	4.614728	-1.737853	0.792122
H	6.206521	-0.995192	0.721398
H	5.090906	-0.554440	2.010471
H	2.220861	-0.614031	-0.903873
H	1.068217	2.389911	1.060703
H	-0.791496	3.013761	1.490771
H	-1.548069	0.756536	-2.086891
H	-1.543430	-0.924614	0.919991
H	-0.739277	-2.327579	1.657012
H	-3.093505	2.693497	2.170159
H	-3.859995	0.431841	-1.376279
H	-5.277593	1.797027	1.840331
H	-5.768160	1.727594	0.148574
H	-5.295769	0.258716	0.980226

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	1.336928
F2	C24	1.337658
F3	C24	1.336629
O4	C20	1.414555
O4	C14	1.344547
O5	C14	1.216452
O6	C15	1.228953
N7	H35	1.011032
N7	C14	1.342492
N7	C9	1.450013
N8	C15	1.347327
N8	C11	1.443866
N8	H36	1.008780
C9	C10	1.535218
C9	H25	1.091426
C9	C11	1.540035
C10	H26	1.095246
C10	C12	1.526180
C10	C13	1.523409
C11	H28	1.087592
C11	H27	1.089879
C12	H31	1.092086
C12	H30	1.090521
C12	H29	1.090618
C13	H33	1.090924
C13	H32	1.091121
C13	H34	1.091051
C15	C16	1.492416
C16	C18	1.394677
C16	C17	1.392874
C17	C21	1.386656
C17	H37	1.082571
C18	C22	1.382649
C18	H38	1.081056
C19	C22	1.394424
C19	C23	1.497263
C19	C21	1.391942
C20	H39	1.093172
C20	H40	1.092743
C20	C24	1.509579
C21	H41	1.082920
C22	H42	1.083321
C23	H43	1.088841
C23	H44	1.091061
C23	H45	1.091033

Solvation input


CPCM Dielectric	-0.04390402Eh
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	-1257.31094006	Eh
Nuclear Repulsion	2296.45009572	Eh
Electronic Energy	-3553.76103578	Eh
One Electron Energy	-6288.57686121	Eh
Two Electron Energy	2734.81582543	Eh
Potential Energy	-2509.49932037	Eh
Kinetic Energy	1252.18838031	Eh
Virial Ratio	2.00409089
Dispersion correction	-0.025391763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.25677	-23.70363	0.55314
y	20.22339	-19.50309	0.72031
z	6.60144	-4.97932	1.62211
μ [Debye]			4.72532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31094006	Eh
Final Single Point Energy	-1257.33633182
CPCM Dielectric	-0.04390402	Eh
Nuclear Repulsion	2296.45009572	Eh
Dispersion correction	-0.025391763	Eh

Report data

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