tolprocarb_CONF152_water

Title:	tolprocarb_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399738
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_CONF152_water
F	-2.238267	-3.981731	0.630497
F	-1.438089	-2.154853	-0.193366
F	-0.774370	-4.045781	-0.953165
O	1.126201	-2.833164	0.695528
O	0.688801	-0.881743	1.759446
O	0.922717	3.425211	-0.367926
N	2.326962	-1.060843	0.182342
N	0.732068	1.251544	-0.955644
C	2.758377	0.326428	0.132020
C	4.291259	0.418553	0.181810
C	2.150405	1.009357	-1.096970
C	4.741042	1.847798	0.461499
C	4.975391	-0.128138	-1.067137
C	1.325220	-1.513625	0.939239
C	0.231879	2.419529	-0.524491
C	-1.235302	2.460797	-0.268020
C	-1.925972	1.388075	0.287200
C	-1.928836	3.639297	-0.537337
C	-3.987424	2.655102	0.267249
C	-0.033252	-3.445320	1.214839
C	-3.282631	1.490053	0.555310
C	-3.286498	3.727156	-0.285515
C	-5.458732	2.754598	0.528397
C	-1.125258	-3.406388	0.167981
H	2.374019	0.819226	1.026522
H	4.601272	-0.193328	1.034434
H	2.644474	1.958680	-1.291521
H	2.305223	0.388797	-1.980461
H	5.819440	1.881105	0.620822
H	4.517626	2.521422	-0.367299
H	4.262862	2.249557	1.356389
H	6.057829	-0.126986	-0.932934
H	4.686317	-1.156285	-1.292726
H	4.758852	0.479365	-1.947667
H	2.706740	-1.689286	-0.511729
H	0.109849	0.466082	-1.067731
H	-1.409483	0.475227	0.552099
H	-1.410161	4.491066	-0.957963
H	-0.384874	-2.978474	2.136059
H	0.215409	-4.484459	1.431801
H	-3.797617	0.650300	1.005516
H	-3.810618	4.647378	-0.514368
H	-6.028354	2.575917	-0.385892
H	-5.785593	2.021164	1.264304
H	-5.734614	3.745428	0.888887

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	1.335563
F2	C24	1.339692
F3	C24	1.337503
O4	C14	1.356535
O4	C20	1.410231
O5	C14	1.215337
O6	C15	1.230108
N7	C9	1.453675
N7	C14	1.334688
N7	H35	1.010399
N8	C15	1.341742
N8	C11	1.445790
N8	H36	1.008301
C9	C10	1.536455
C9	H25	1.091199
C9	C11	1.531809
C10	C12	1.524228
C10	H26	1.094292
C10	C13	1.525377
C11	H27	1.087735
C11	H28	1.090697
C12	H30	1.091142
C12	H29	1.090612
C12	H31	1.091281
C13	H33	1.091577
C13	H32	1.090726
C13	H34	1.091459
C15	C16	1.490000
C16	C18	1.393694
C16	C17	1.391412
C17	C21	1.386653
C17	H37	1.081769
C18	C22	1.383611
C18	H38	1.082340
C19	C21	1.391780
C19	C23	1.497613
C19	C22	1.395043
C20	H39	1.090976
C20	H40	1.090282
C20	C24	1.513243
C21	H41	1.083089
C22	H42	1.083459
C23	H45	1.089866
C23	H44	1.089184
C23	H43	1.091934

Solvation input


CPCM Dielectric	-0.05063242Eh
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	-1257.31089221	Eh
Nuclear Repulsion	2197.25760097	Eh
Electronic Energy	-3454.56849318	Eh
One Electron Energy	-6089.98765453	Eh
Two Electron Energy	2635.41916135	Eh
Potential Energy	-2509.49942768	Eh
Kinetic Energy	1252.18853547	Eh
Virial Ratio	2.00409072
Dispersion correction	-0.022004907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97367	-19.49612	0.47756
y	26.45670	-28.93470	-2.47800
z	-0.62428	-0.13846	-0.76274
μ [Debye]			6.70106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31089221	Eh
Final Single Point Energy	-1257.33289712
CPCM Dielectric	-0.05063242	Eh
Nuclear Repulsion	2197.25760097	Eh
Dispersion correction	-0.022004907	Eh

Report data

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