tolprocarb_CONF77_water

Title:	tolprocarb_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399675
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_CONF77_water
F	-2.401815	-3.821974	0.182541
F	-0.881338	-3.896813	-1.348034
F	-0.311917	-3.788106	0.719384
O	0.027000	-1.354242	-0.640054
O	0.582526	-0.933977	1.511190
O	0.635610	1.937913	-1.832129
N	2.031772	-0.529965	-0.203102
N	1.251226	2.143656	0.332944
C	2.938885	0.345714	0.516983
C	4.401648	-0.059077	0.289270
C	2.644466	1.807922	0.148606
C	5.334939	0.710221	1.217704
C	4.857850	0.070963	-1.161096
C	0.866721	-0.927054	0.330664
C	0.334990	2.075833	-0.646951
C	-1.094326	2.210727	-0.241479
C	-1.571329	1.824742	1.009677
C	-2.003157	2.698083	-1.179840
C	-3.828504	2.437324	0.385790
C	-1.243049	-1.835902	-0.257884
C	-2.919476	1.935916	1.313331
C	-3.344853	2.820169	-0.864855
C	-5.287551	2.535585	0.708244
C	-1.204619	-3.344684	-0.173000
H	2.730041	0.215251	1.579903
H	4.461949	-1.115764	0.567920
H	3.243280	2.471255	0.771449
H	2.917677	2.007712	-0.886231
H	5.392280	1.769063	0.959889
H	5.015408	0.636263	2.258923
H	6.346905	0.308388	1.155357
H	4.211848	-0.465734	-1.858514
H	4.902454	1.112804	-1.483111
H	5.860017	-0.344083	-1.275603
H	2.079346	-0.498184	-1.212619
H	0.938430	2.252148	1.285115
H	-0.910336	1.410627	1.760116
H	-1.659265	2.998156	-2.160950
H	-1.947666	-1.542860	-1.036552
H	-1.587516	-1.418906	0.688959
H	-3.268508	1.622843	2.289658
H	-4.030325	3.217700	-1.603576
H	-5.825392	1.659216	0.340500
H	-5.458003	2.593744	1.782466
H	-5.742279	3.409407	0.242414

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	1.336972
F2	C24	1.337932
F3	C24	1.337867
O4	C20	1.411054
O4	C14	1.352743
O5	C14	1.214272
O6	C15	1.230464
N7	C9	1.451961
N7	H35	1.011137
N7	C14	1.341615
N8	C15	1.343236
N8	C11	1.444928
N8	H36	1.008088
C9	C11	1.536371
C9	C10	1.534726
C9	H25	1.091071
C10	H26	1.094472
C10	C13	1.525973
C10	C12	1.524743
C11	H27	1.089276
C11	H28	1.088783
C12	H29	1.091285
C12	H30	1.091653
C12	H31	1.090611
C13	H32	1.091675
C13	H34	1.090740
C13	H33	1.091383
C15	C16	1.491827
C16	C17	1.393523
C16	C18	1.394278
C17	C21	1.386386
C17	H37	1.082387
C18	H38	1.082073
C18	C22	1.383571
C19	C21	1.392147
C19	C23	1.497481
C19	C22	1.394490
C20	C24	1.511656
C20	H39	1.090267
C20	H40	1.090438
C21	H41	1.083075
C22	H42	1.083334
C23	H45	1.089651
C23	H44	1.089215
C23	H43	1.092031

Solvation input


CPCM Dielectric	-0.04552532Eh
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	-1257.31151596	Eh
Nuclear Repulsion	2238.65330951	Eh
Electronic Energy	-3495.96482548	Eh
One Electron Energy	-6173.10882165	Eh
Two Electron Energy	2677.14399617	Eh
Potential Energy	-2509.50171642	Eh
Kinetic Energy	1252.19020045	Eh
Virial Ratio	2.00408989
Dispersion correction	-0.023624951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.84742	-19.77176	0.07567
y	31.35460	-29.85081	1.50378
z	4.36053	-3.30983	1.05071
μ [Debye]			4.66686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31151596	Eh
Final Single Point Energy	-1257.33514092
CPCM Dielectric	-0.04552532	Eh
Nuclear Repulsion	2238.65330951	Eh
Dispersion correction	-0.023624951	Eh

Report data

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