tolprocarb_CONF91_water

Title:	tolprocarb_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399666
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_CONF91_water
F	-1.985648	-2.023418	-1.739052
F	-1.042197	-3.837570	-1.073846
F	-2.892791	-3.195991	-0.175048
O	0.225864	-1.554218	-0.189769
O	0.853097	-0.741321	1.809801
O	0.752676	1.887255	-1.720342
N	2.188022	-0.532326	-0.030925
N	1.412792	2.128034	0.427947
C	3.149656	0.383960	0.555242
C	4.587012	-0.014002	0.189373
C	2.807531	1.839269	0.188989
C	5.594232	0.728716	1.060575
C	4.918534	0.161832	-1.289783
C	1.082332	-0.911329	0.627363
C	0.474552	1.989268	-0.526997
C	-0.942971	1.928861	-0.067552
C	-1.381755	2.426466	1.157709
C	-1.865877	1.296954	-0.899821
C	-3.626834	1.632316	0.723373
C	-0.977915	-1.998066	0.406598
C	-2.705843	2.283195	1.540630
C	-3.183214	1.143757	-0.504603
C	-5.057408	1.480006	1.138976
C	-1.723006	-2.764300	-0.657470
H	3.056144	0.281641	1.637479
H	4.670574	-1.078194	0.429766
H	3.415654	2.515580	0.788745
H	3.032302	2.046445	-0.855064
H	6.604789	0.367968	0.865109
H	5.591752	1.803039	0.868863
H	5.390615	0.577739	2.122160
H	5.889768	-0.282960	-1.509691
H	4.192798	-0.319116	-1.948520
H	4.976301	1.214233	-1.572590
H	2.183599	-0.626022	-1.037447
H	1.118724	2.070783	1.391044
H	-0.709568	2.950099	1.826209
H	-1.550926	0.906752	-1.858019
H	-1.595647	-1.162249	0.745025
H	-0.794333	-2.664037	1.252396
H	-3.026348	2.682530	2.494959
H	-3.878417	0.632465	-1.159611
H	-5.458961	0.512815	0.837604
H	-5.173515	1.576334	2.217573
H	-5.681603	2.245465	0.673391

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	1.337051
F2	C24	1.337452
F3	C24	1.336969
O4	C20	1.414828
O4	C14	1.347052
O5	C14	1.216393
O6	C15	1.229566
N7	C9	1.451865
N7	H35	1.010883
N7	C14	1.341468
N8	C15	1.345908
N8	C11	1.444224
N8	H36	1.008618
C9	C11	1.539193
C9	C10	1.535652
C9	H25	1.091078
C10	H26	1.094201
C10	C13	1.526017
C10	C12	1.524833
C11	H27	1.089457
C11	H28	1.087884
C12	H30	1.091297
C12	H31	1.091429
C12	H29	1.090675
C13	H33	1.091759
C13	H32	1.090640
C13	H34	1.091267
C15	C16	1.491345
C16	C17	1.393344
C16	C18	1.394178
C17	C21	1.385772
C17	H37	1.083014
C18	C22	1.383851
C18	H38	1.081478
C19	C22	1.394064
C19	C23	1.497487
C19	C21	1.392759
C20	H39	1.093031
C20	H40	1.092060
C20	C24	1.508150
C21	H41	1.083022
C22	H42	1.083403
C23	H45	1.091932
C23	H44	1.089097
C23	H43	1.089738

Solvation input


CPCM Dielectric	-0.04444490Eh
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	-1257.31093300	Eh
Nuclear Repulsion	2276.56930661	Eh
Electronic Energy	-3533.88023961	Eh
One Electron Energy	-6248.77731161	Eh
Two Electron Energy	2714.89707200	Eh
Potential Energy	-2509.49610448	Eh
Kinetic Energy	1252.18517147	Eh
Virial Ratio	2.00409345
Dispersion correction	-0.024821975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.23925	-25.60026	0.63899
y	23.66318	-23.14376	0.51942
z	10.50934	-8.74429	1.76505
μ [Debye]			4.95064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.310933	Eh
Final Single Point Energy	-1257.33575498
CPCM Dielectric	-0.0444449	Eh
Nuclear Repulsion	2276.56930661	Eh
Dispersion correction	-0.024821975	Eh

Report data

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