tolprocarb_CONF208_water

Title:	tolprocarb_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399727
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_CONF208_water
F	-1.587934	-1.512389	-0.280891
F	-1.041999	-3.346257	-1.250294
F	-2.455161	-3.372713	0.380652
O	0.987063	-2.465604	0.422149
O	0.683707	-0.518298	1.537174
O	0.895639	3.153249	0.472332
N	2.369832	-0.796875	0.024570
N	0.826913	1.475843	-1.026429
C	2.882414	0.561007	0.019957
C	4.416636	0.589530	-0.011150
C	2.264769	1.357256	-1.134221
C	5.025586	-0.050629	-1.255230
C	5.002867	-0.025951	1.253280
C	1.296749	-1.180630	0.723806
C	0.245830	2.322321	-0.160468
C	-1.233654	2.225937	0.003810
C	-1.811161	2.860698	1.100797
C	-2.066951	1.533513	-0.875233
C	-4.009803	2.082412	0.460259
C	-0.208147	-3.008431	0.938067
C	-3.176033	2.786966	1.324878
C	-3.430126	1.462500	-0.645969
C	-5.486803	2.003553	0.695500
C	-1.327509	-2.806860	-0.060435
H	2.577579	1.025144	0.958944
H	4.682125	1.651633	-0.019788
H	2.712471	2.350276	-1.176167
H	2.478407	0.872293	-2.086324
H	6.110636	0.059276	-1.237460
H	4.819076	-1.122038	-1.311003
H	4.671857	0.407710	-2.179274
H	4.821508	-1.100837	1.302028
H	6.083066	0.122875	1.287181
H	4.579243	0.426025	2.152050
H	2.722093	-1.432199	-0.677558
H	0.283216	0.712796	-1.397520
H	-1.191819	3.410248	1.797213
H	-1.675176	1.053590	-1.763067
H	-0.490605	-2.580006	1.900722
H	-0.043159	-4.077370	1.075168
H	-3.597778	3.280709	2.191951
H	-4.055224	0.916080	-1.341995
H	-6.029497	2.630792	-0.014365
H	-5.855809	0.985706	0.567866
H	-5.751199	2.336708	1.698117

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	1.338685
F2	C24	1.337247
F3	C24	1.336543
O4	C14	1.355751
O4	C20	1.410447
O5	C14	1.214937
O6	C15	1.230093
N7	H35	1.010301
N7	C14	1.337051
N7	C9	1.451415
N8	H36	1.007748
N8	C11	1.446759
N8	C15	1.343157
C9	C10	1.534802
C9	H25	1.090891
C9	C11	1.532196
C10	H26	1.094816
C10	C12	1.525896
C10	C13	1.523570
C11	H28	1.089647
C11	H27	1.090085
C12	H31	1.090439
C12	H30	1.092554
C12	H29	1.090747
C13	H32	1.091168
C13	H33	1.090930
C13	H34	1.091571
C15	C16	1.491694
C16	C18	1.395189
C16	C17	1.392773
C17	C21	1.385108
C17	H37	1.081936
C18	H38	1.082619
C18	C22	1.384143
C19	C23	1.497694
C19	C21	1.392528
C19	C22	1.394294
C20	C24	1.513476
C20	H39	1.090887
C20	H40	1.090251
C21	H41	1.083267
C22	H42	1.083409
C23	H43	1.091721
C23	H45	1.089100
C23	H44	1.090169

Solvation input


CPCM Dielectric	-0.05486197Eh
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	-1257.31197582	Eh
Nuclear Repulsion	2251.89857683	Eh
Electronic Energy	-3509.21055266	Eh
One Electron Energy	-6200.19518755	Eh
Two Electron Energy	2690.98463489	Eh
Potential Energy	-2509.49433150	Eh
Kinetic Energy	1252.18235568	Eh
Virial Ratio	2.00409654
Dispersion correction	-0.022777790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.11140	-21.59157	0.51983
y	17.81679	-20.13293	-2.31615
z	1.08354	-2.71533	-1.63179
μ [Debye]			7.32175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31197582	Eh
Final Single Point Energy	-1257.33475361
CPCM Dielectric	-0.05486197	Eh
Nuclear Repulsion	2251.89857683	Eh
Dispersion correction	-0.022777790	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License