tolprocarb_CONF38_octanol

Title:	tolprocarb_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399802
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_CONF38_octanol
F	-2.169788	-1.324411	-1.136057
F	-1.321925	-3.221790	-1.687993
F	-2.779410	-3.117965	-0.105381
O	0.421551	-1.652474	-0.263272
O	1.309684	-1.144026	1.740570
O	0.595501	1.818497	-1.687599
N	2.322896	-0.520518	-0.205360
N	1.306967	1.980215	0.448747
C	3.251287	0.437383	0.359432
C	4.650858	0.250631	-0.237913
C	2.714210	1.870224	0.153669
C	5.177264	-1.153196	0.038594
C	5.628418	1.291738	0.299081
C	1.356505	-1.093283	0.528506
C	0.348167	1.855590	-0.486884
C	-1.059692	1.764100	0.000231
C	-2.084742	2.119704	-0.873830
C	-1.399414	1.265178	1.256045
C	-3.756809	1.484321	0.754905
C	-0.649215	-2.302696	0.388038
C	-3.410061	1.992553	-0.495890
C	-2.728692	1.125706	1.622673
C	-5.190828	1.289533	1.139574
C	-1.731112	-2.489107	-0.648216
H	3.309739	0.239315	1.432205
H	4.571643	0.385917	-1.323971
H	3.253763	2.562024	0.799179
H	2.885312	2.189480	-0.875263
H	6.171986	-1.283766	-0.390625
H	5.256345	-1.337636	1.113067
H	4.536406	-1.927018	-0.384118
H	6.633330	1.098499	-0.079452
H	5.369449	2.309092	0.004782
H	5.679763	1.261727	1.390472
H	2.194256	-0.496133	-1.208199
H	1.045614	2.049650	1.418465
H	-1.847618	2.503818	-1.857601
H	-0.639355	0.945964	1.957735
H	-1.053868	-1.711121	1.212066
H	-0.349016	-3.279543	0.777405
H	-4.189689	2.285934	-1.188946
H	-2.967014	0.722271	2.599707
H	-5.528912	0.286154	0.871194
H	-5.339001	1.402165	2.213358
H	-5.844629	1.996379	0.630070

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	1.336766
F2	C24	1.336187
F3	C24	1.337558
O4	C14	1.346754
O4	C20	1.411925
O5	C14	1.214029
O6	C15	1.226485
N7	C9	1.448611
N7	C14	1.341839
N7	H35	1.011350
N8	H36	1.006717
N8	C11	1.442048
N8	C15	1.345449
C9	C11	1.543964
C9	H25	1.092469
C9	C10	1.533133
C10	H26	1.097315
C10	C12	1.524562
C10	C13	1.525742
C11	H28	1.090826
C11	H27	1.089214
C12	H30	1.093053
C12	H29	1.091215
C12	H31	1.090039
C13	H34	1.093010
C13	H33	1.090269
C13	H32	1.091090
C15	C16	1.492554
C16	C18	1.393342
C16	C17	1.393257
C17	H37	1.082394
C17	C21	1.384007
C18	C22	1.385947
C18	H38	1.082569
C19	C23	1.497439
C19	C21	1.393923
C19	C22	1.392354
C20	H40	1.093598
C20	C24	1.509660
C20	H39	1.092120
C21	H41	1.083614
C22	H42	1.083583
C23	H45	1.089349
C23	H44	1.089795
C23	H43	1.092290

Solvation input


CPCM Dielectric	-0.03721715Eh
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	-1257.31893652	Eh
Nuclear Repulsion	2284.91588537	Eh
Electronic Energy	-3542.23482188	Eh
One Electron Energy	-6265.76874205	Eh
Two Electron Energy	2723.53392017	Eh
Potential Energy	-2509.50585347	Eh
Kinetic Energy	1252.18691695	Eh
Virial Ratio	2.00409845
Dispersion correction	-0.024669609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.30426	-26.65821	0.64605
y	19.12657	-18.63192	0.49465
z	11.30020	-9.77108	1.52912
μ [Debye]			4.40272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31893652	Eh
Final Single Point Energy	-1257.34360613
CPCM Dielectric	-0.03721715	Eh
Nuclear Repulsion	2284.91588537	Eh
Dispersion correction	-0.024669609	Eh

Report data

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