tolprocarb_CONF109_water

Title:	tolprocarb_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399749
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_CONF109_water
F	0.757047	-6.106894	-0.056362
F	-0.804215	-4.645616	-0.339244
F	1.172720	-4.245739	-1.071154
O	0.609589	-2.796418	1.242882
O	2.776880	-2.358082	0.751282
O	-1.099782	0.998281	1.226853
N	1.174406	-0.737555	0.690669
N	0.577855	2.434015	0.772419
C	2.030348	0.391096	0.363965
C	2.036298	0.709865	-1.138909
C	1.664753	1.597528	1.241891
C	2.435612	-0.499711	-1.978060
C	2.975837	1.874361	-1.439905
C	1.627810	-1.976448	0.872430
C	-0.710611	2.078735	0.776417
C	-1.683291	3.067559	0.231403
C	-2.991244	3.048649	0.713251
C	-1.349357	3.989367	-0.757735
C	-3.602843	4.872591	-0.753984
C	0.858698	-4.183734	1.280128
C	-3.930054	3.945563	0.235254
C	-2.299341	4.875130	-1.242757
C	-4.635421	5.814223	-1.293048
C	0.495035	-4.795835	-0.055303
H	3.047696	0.117993	0.655649
H	1.020771	0.998471	-1.431362
H	1.457840	1.253467	2.256871
H	2.533421	2.247522	1.312606
H	2.433443	-0.234406	-3.036361
H	3.441845	-0.844001	-1.730345
H	1.750154	-1.338801	-1.860703
H	3.023160	2.056619	-2.514098
H	2.664372	2.809251	-0.973305
H	3.991017	1.656558	-1.099853
H	0.198696	-0.536010	0.871983
H	0.831651	3.336474	0.403425
H	-3.278122	2.340471	1.479304
H	-0.354371	4.018503	-1.184357
H	0.216452	-4.608770	2.052388
H	1.893825	-4.422108	1.528697
H	-4.935956	3.924811	0.636966
H	-2.019780	5.578176	-2.017732
H	-4.179394	6.669633	-1.789515
H	-5.272033	5.313212	-2.025208
H	-5.288134	6.185962	-0.503489

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	1.336984
F2	C24	1.338372
F3	C24	1.339334
O4	C14	1.358808
O4	C20	1.409996
O5	C14	1.216833
O6	C15	1.233583
N7	C9	1.453694
N7	C14	1.331716
N7	H35	1.012672
N8	C15	1.336557
N8	C11	1.449642
N8	H36	1.007473
C9	C11	1.536194
C9	C10	1.536320
C9	H25	1.093006
C10	C13	1.526232
C10	H26	1.095499
C10	C12	1.525352
C11	H28	1.087234
C11	H27	1.091501
C12	H29	1.091051
C12	H30	1.091972
C12	H31	1.089815
C13	H33	1.090296
C13	H32	1.090572
C13	H34	1.092549
C15	C16	1.490275
C16	C17	1.394014
C16	C18	1.392708
C17	H37	1.081967
C17	C21	1.383582
C18	H38	1.082983
C18	C22	1.386467
C19	C21	1.394647
C19	C22	1.392129
C19	C23	1.497824
C20	H40	1.090915
C20	H39	1.090652
C20	C24	1.513372
C21	H41	1.083348
C22	H42	1.083058
C23	H43	1.089113
C23	H44	1.091946
C23	H45	1.089783

Solvation input


CPCM Dielectric	-0.04624664Eh
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	-1257.31100820	Eh
Nuclear Repulsion	2142.19536731	Eh
Electronic Energy	-3399.50637551	Eh
One Electron Energy	-5980.61369475	Eh
Two Electron Energy	2581.10731924	Eh
Potential Energy	-2509.48891203	Eh
Kinetic Energy	1252.17790383	Eh
Virial Ratio	2.00409934
Dispersion correction	-0.021591076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.94633	-2.12771	-0.18138
y	47.76001	-44.17868	3.58134
z	-6.98697	6.93935	-0.04763
μ [Debye]			9.11550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3110082	Eh
Final Single Point Energy	-1257.33259928
CPCM Dielectric	-0.04624664	Eh
Nuclear Repulsion	2142.19536731	Eh
Dispersion correction	-0.021591076	Eh

Report data

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