tolprocarb_CONF390_water

Title:	tolprocarb_CONF390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399707
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_CONF390_water
F	-0.879219	-5.474102	0.628791
F	0.610058	-5.152247	-0.897773
F	0.923035	-4.374848	1.078134
O	0.177737	-2.394001	-0.814996
O	0.436149	-1.310543	1.158219
O	0.864457	3.516309	0.707354
N	1.543928	-0.669057	-0.725311
N	0.626854	2.049040	-0.987939
C	2.307612	0.436713	-0.176849
C	3.799302	0.085117	-0.087252
C	2.021955	1.674620	-1.029317
C	4.007585	-1.145802	0.790069
C	4.618887	1.252253	0.456380
C	0.711920	-1.437281	-0.017924
C	0.137814	2.903700	-0.073680
C	-1.342066	3.088977	-0.041662
C	-1.902150	3.694676	1.083568
C	-2.190994	2.701090	-1.075719
C	-4.124145	3.484968	0.151921
C	-0.732199	-3.311674	-0.248832
C	-3.268374	3.884186	1.178648
C	-3.560124	2.897051	-0.976207
C	-5.603182	3.686015	0.271116
C	-0.009414	-4.582119	0.142207
H	1.939503	0.626555	0.834166
H	4.153260	-0.144463	-1.099418
H	2.619154	2.518190	-0.695462
H	2.300530	1.479565	-2.067157
H	3.476070	-2.022668	0.419318
H	5.065591	-1.407017	0.834545
H	3.671983	-0.957795	1.812530
H	5.649373	0.941121	0.632522
H	4.655476	2.099434	-0.227910
H	4.216942	1.608126	1.408016
H	1.718041	-0.912965	-1.691143
H	-0.010808	1.459214	-1.498381
H	-1.265795	4.014250	1.898077
H	-1.807176	2.257555	-1.985491
H	-1.470976	-3.547315	-1.015049
H	-1.255464	-2.906551	0.618041
H	-3.679089	4.349418	2.066853
H	-4.198412	2.589193	-1.795274
H	-6.126640	3.365363	-0.628333
H	-6.008068	3.121567	1.112852
H	-5.846198	4.734909	0.446673

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	1.337519
F2	C24	1.338040
F3	C24	1.337304
O4	C20	1.410904
O4	C14	1.354986
O5	C14	1.214671
O6	C15	1.230168
N7	C9	1.451465
N7	C14	1.335216
N7	H35	1.011256
N8	C11	1.445064
N8	C15	1.343679
N8	H36	1.007501
C9	C11	1.529940
C9	H25	1.092564
C9	C10	1.535183
C10	H26	1.096573
C10	C12	1.525856
C10	C13	1.526257
C11	H28	1.092137
C11	H27	1.086147
C12	H31	1.092429
C12	H30	1.090682
C12	H29	1.090348
C13	H34	1.092619
C13	H32	1.090748
C13	H33	1.089636
C15	C16	1.491777
C16	C17	1.395245
C16	C18	1.392986
C17	C21	1.382578
C17	H37	1.081897
C18	C22	1.386658
C18	H38	1.082462
C19	C23	1.497390
C19	C21	1.394951
C19	C22	1.391560
C20	C24	1.513063
C20	H40	1.090596
C20	H39	1.090141
C21	H41	1.083529
C22	H42	1.083078
C23	H45	1.090897
C23	H43	1.088960
C23	H44	1.091354

Solvation input


CPCM Dielectric	-0.05566135Eh
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	-1257.31190775	Eh
Nuclear Repulsion	2136.63492765	Eh
Electronic Energy	-3393.94683540	Eh
One Electron Energy	-5968.88684044	Eh
Two Electron Energy	2574.94000504	Eh
Potential Energy	-2509.49237637	Eh
Kinetic Energy	1252.18046861	Eh
Virial Ratio	2.00409800
Dispersion correction	-0.020474630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11810	-7.27164	-1.15354
y	36.38127	-36.76284	-0.38156
z	-1.89976	-1.13502	-3.03479
μ [Debye]			8.30906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31190775	Eh
Final Single Point Energy	-1257.33238238
CPCM Dielectric	-0.05566135	Eh
Nuclear Repulsion	2136.63492765	Eh
Dispersion correction	-0.020474630	Eh

Report data

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