tolprocarb_CONF138_water

Title:	tolprocarb_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399741
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_CONF138_water
F	-1.364148	-3.311672	-1.311716
F	-2.653118	-3.108358	0.401800
F	-1.634001	-1.383616	-0.403192
O	0.844291	-2.488627	0.198018
O	0.843432	-0.643809	1.510309
O	0.965891	2.687540	0.947732
N	2.356474	-0.924695	-0.170640
N	1.011513	1.451006	-0.939284
C	3.054921	0.341618	-0.047598
C	4.555136	0.132174	-0.292095
C	2.452288	1.372048	-1.014499
C	5.148349	-0.832554	0.728792
C	5.314633	1.455124	-0.260229
C	1.311025	-1.274980	0.582937
C	0.374593	2.046239	0.081213
C	-1.106116	1.889844	0.115421
C	-1.881177	1.764299	-1.035423
C	-1.738569	1.873045	1.355628
C	-3.893757	1.581651	0.295706
C	-0.342966	-2.966690	0.792223
C	-3.255771	1.619716	-0.942566
C	-3.111126	1.711247	1.441623
C	-5.375418	1.384099	0.390735
C	-1.504039	-2.688946	-0.136260
H	2.924593	0.695939	0.977210
H	4.672483	-0.302632	-1.292645
H	2.872923	2.357146	-0.821099
H	2.711927	1.107452	-2.040368
H	4.693605	-1.821694	0.683911
H	6.217757	-0.960352	0.555468
H	5.022323	-0.451148	1.744737
H	5.038874	2.121736	-1.076833
H	5.144005	1.986081	0.679339
H	6.386982	1.275100	-0.344640
H	2.629814	-1.536937	-0.926799
H	0.487671	0.812782	-1.517479
H	-1.425974	1.798717	-2.017528
H	-1.157544	1.974611	2.262953
H	-0.537810	-2.521259	1.768104
H	-0.237670	-4.044066	0.922404
H	-3.842484	1.538835	-1.849594
H	-3.583043	1.688363	2.416435
H	-5.773714	1.778899	1.324469
H	-5.897579	1.867231	-0.434638
H	-5.628029	0.322292	0.352936

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	1.337555
F2	C24	1.336337
F3	C24	1.338667
O4	C14	1.356076
O4	C20	1.411100
O5	C14	1.215335
O6	C15	1.229535
N7	C9	1.451384
N7	H35	1.010609
N7	C14	1.335493
N8	H36	1.007993
N8	C11	1.444896
N8	C15	1.342156
C9	H25	1.092136
C9	C11	1.536180
C9	C10	1.534370
C10	H26	1.097236
C10	C12	1.524733
C10	C13	1.525794
C11	H28	1.090794
C11	H27	1.088465
C12	H30	1.090874
C12	H29	1.089589
C12	H31	1.092473
C13	H34	1.090627
C13	H33	1.092619
C13	H32	1.089613
C15	C16	1.489338
C16	C17	1.393170
C16	C18	1.392262
C17	C21	1.385293
C17	H37	1.083016
C18	H38	1.082194
C18	C22	1.384733
C19	C21	1.393482
C19	C23	1.497791
C19	C22	1.393712
C20	H39	1.090283
C20	H40	1.090309
C20	C24	1.512386
C21	H41	1.083270
C22	H42	1.083276
C23	H45	1.092097
C23	H43	1.089204
C23	H44	1.089637

Solvation input


CPCM Dielectric	-0.05706292Eh
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	-1257.31180082	Eh
Nuclear Repulsion	2279.63577149	Eh
Electronic Energy	-3536.94757231	Eh
One Electron Energy	-6256.09101825	Eh
Two Electron Energy	2719.14344594	Eh
Potential Energy	-2509.50519497	Eh
Kinetic Energy	1252.19339416	Eh
Virial Ratio	2.00408755
Dispersion correction	-0.023576100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.57634	-23.93441	0.64194
y	17.55191	-19.67806	-2.12616
z	1.15581	-3.43484	-2.27903
μ [Debye]			8.08860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31180082	Eh
Final Single Point Energy	-1257.33537692
CPCM Dielectric	-0.05706292	Eh
Nuclear Repulsion	2279.63577149	Eh
Dispersion correction	-0.023576100	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License