tolprocarb_CONF214_octanol

Title:	tolprocarb_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399826
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_CONF214_octanol
F	-0.858391	-3.809243	-0.854292
F	-2.320840	-3.521596	0.702634
F	-1.443432	-1.818557	-0.296485
O	1.077468	-2.486569	0.664584
O	0.702997	-0.454359	1.583998
O	0.863730	3.172085	0.285744
N	2.367258	-0.804823	0.064830
N	0.824154	1.395172	-1.096192
C	2.880081	0.549609	-0.010026
C	4.415071	0.568550	-0.030613
C	2.260936	1.286715	-1.202177
C	5.028994	-0.076705	-1.269814
C	4.981400	-0.054404	1.239946
C	1.329838	-1.164815	0.829091
C	0.229466	2.302779	-0.301934
C	-1.254468	2.212134	-0.166379
C	-2.068490	1.512867	-1.053458
C	-1.854924	2.873323	0.904684
C	-4.043756	2.113956	0.209525
C	-0.095330	-3.014594	1.237611
C	-3.441984	1.467546	-0.865775
C	-3.223874	2.819515	1.090368
C	-5.526388	2.069096	0.418180
C	-1.185363	-3.039538	0.190095
H	2.569368	1.061793	0.902063
H	4.691359	1.628205	-0.037205
H	2.699098	2.281704	-1.288661
H	2.478995	0.759462	-2.131365
H	4.705502	0.400752	-2.195623
H	6.116595	0.003495	-1.233880
H	4.796387	-1.142140	-1.343498
H	4.782487	-1.126731	1.288982
H	6.063592	0.077655	1.285824
H	4.556470	0.403188	2.135653
H	2.740561	-1.492079	-0.573867
H	0.284222	0.617428	-1.438673
H	-1.656469	1.012969	-1.921344
H	-1.245508	3.427788	1.606106
H	-0.433122	-2.450628	2.108283
H	0.121729	-4.035505	1.554196
H	-4.054005	0.921702	-1.573591
H	-3.664667	3.334136	1.936340
H	-5.774705	1.699079	1.414359
H	-5.967243	3.063997	0.330405
H	-6.016879	1.423904	-0.309552

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	1.337946
F2	C24	1.335808
F3	C24	1.339460
O4	C14	1.355650
O4	C20	1.408057
O5	C14	1.211430
O6	C15	1.226111
N7	H35	1.009757
N7	C14	1.337882
N7	C9	1.450199
N8	H36	1.006829
N8	C11	1.444762
N8	C15	1.344712
C9	C10	1.535245
C9	H25	1.091229
C9	C11	1.532283
C10	H26	1.095101
C10	C12	1.526065
C10	C13	1.524179
C11	H28	1.090383
C11	H27	1.090628
C12	H29	1.090750
C12	H31	1.093017
C12	H30	1.091146
C13	H32	1.091722
C13	H33	1.091185
C13	H34	1.091901
C15	C16	1.492867
C16	C17	1.392306
C16	C18	1.394595
C17	C21	1.386998
C17	H37	1.082998
C18	C22	1.382533
C18	H38	1.082041
C19	C23	1.497914
C19	C22	1.394957
C19	C21	1.391490
C20	H39	1.090977
C20	H40	1.090688
C20	C24	1.511980
C21	H41	1.083291
C22	H42	1.083883
C23	H44	1.091735
C23	H43	1.091305
C23	H45	1.089242

Solvation input


CPCM Dielectric	-0.04333472Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31931152	Eh
Nuclear Repulsion	2236.04640573	Eh
Electronic Energy	-3493.36571725	Eh
One Electron Energy	-6168.32800803	Eh
Two Electron Energy	2674.96229078	Eh
Potential Energy	-2509.51457196	Eh
Kinetic Energy	1252.19526044	Eh
Virial Ratio	2.00409205
Dispersion correction	-0.022267334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11781	-20.54320	0.57460
y	19.65152	-21.72601	-2.07449
z	-0.67526	-0.59056	-1.26582
μ [Debye]			6.34737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31931152	Eh
Final Single Point Energy	-1257.34157885
CPCM Dielectric	-0.04333472	Eh
Nuclear Repulsion	2236.04640573	Eh
Dispersion correction	-0.022267334	Eh

Report data

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