tolprocarb_CONF393_water

Title:	tolprocarb_CONF393_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399706
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_CONF393_water
F	-0.912726	-5.476313	0.677251
F	0.592811	-5.192345	-0.841146
F	0.900812	-4.394789	1.128123
O	0.199808	-2.425847	-0.789254
O	0.449194	-1.319728	1.172492
O	0.847165	3.463221	0.728489
N	1.564629	-0.699458	-0.714678
N	0.606866	2.015352	-0.981706
C	2.316535	0.422127	-0.181783
C	3.816086	0.099370	-0.109221
C	2.003635	1.650601	-1.037481
C	4.059576	-1.127508	0.763792
C	4.616878	1.282533	0.428517
C	0.729609	-1.458571	-0.001474
C	0.119800	2.863822	-0.062212
C	-1.358697	3.066070	-0.038816
C	-2.207791	2.689062	-1.080367
C	-1.917369	3.678583	1.079889
C	-4.136111	3.507745	0.132294
C	-0.728357	-3.325879	-0.224743
C	-3.571485	2.906466	-0.992198
C	-3.284113	3.889967	1.164364
C	-5.613100	3.740312	0.212453
C	-0.027173	-4.601367	0.187004
H	1.958880	0.610071	0.833229
H	4.164285	-0.120855	-1.125522
H	2.598038	2.501916	-0.718539
H	2.268897	1.451361	-2.077874
H	3.548364	-2.016542	0.393948
H	5.124303	-1.361304	0.802606
H	3.724391	-0.950265	1.788419
H	4.215425	1.628434	1.384104
H	5.655003	0.992577	0.595421
H	4.630448	2.131570	-0.254372
H	1.736182	-0.950549	-1.678781
H	-0.032255	1.439998	-1.506112
H	-1.824149	2.238803	-1.986955
H	-1.285246	3.987270	1.901616
H	-1.460804	-3.559576	-0.997720
H	-1.257938	-2.906175	0.631376
H	-4.208180	2.608081	-1.816336
H	-3.694012	4.359863	2.050014
H	-5.901713	4.155332	1.176890
H	-5.944286	4.434045	-0.562001
H	-6.167633	2.812575	0.065289

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	1.337937
F2	C24	1.338181
F3	C24	1.337735
O4	C20	1.410752
O4	C14	1.355326
O5	C14	1.214951
O6	C15	1.230263
N7	C9	1.451652
N7	C14	1.334980
N7	H35	1.010926
N8	C11	1.444686
N8	C15	1.342611
N8	H36	1.007229
C9	C11	1.529468
C9	H25	1.092469
C9	C10	1.535608
C10	H26	1.096635
C10	C12	1.525342
C10	C13	1.526534
C11	H28	1.092006
C11	H27	1.086175
C12	H31	1.092531
C12	H30	1.090784
C12	H29	1.090185
C13	H32	1.092684
C13	H33	1.090704
C13	H34	1.089672
C15	C16	1.492449
C16	C18	1.392403
C16	C17	1.395681
C17	H37	1.082505
C17	C21	1.383727
C18	C22	1.385572
C18	H38	1.081713
C19	C21	1.394568
C19	C23	1.497334
C19	C22	1.391820
C20	C24	1.512635
C20	H40	1.090664
C20	H39	1.090223
C21	H41	1.083336
C22	H42	1.083141
C23	H44	1.091205
C23	H43	1.088888
C23	H45	1.090807

Solvation input


CPCM Dielectric	-0.05611211Eh
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	-1257.31196018	Eh
Nuclear Repulsion	2134.29127042	Eh
Electronic Energy	-3391.60323061	Eh
One Electron Energy	-5964.23690745	Eh
Two Electron Energy	2572.63367685	Eh
Potential Energy	-2509.49070732	Eh
Kinetic Energy	1252.17874713	Eh
Virial Ratio	2.00409943
Dispersion correction	-0.020420032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31663	-7.47208	-1.15545
y	36.82652	-37.16138	-0.33485
z	-2.61147	-0.54278	-3.15425
μ [Debye]			8.58078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31196018	Eh
Final Single Point Energy	-1257.33238022
CPCM Dielectric	-0.05611211	Eh
Nuclear Repulsion	2134.29127042	Eh
Dispersion correction	-0.020420032	Eh

Report data

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