tolprocarb_CONF150_octanol

Title:	tolprocarb_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399843
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_CONF150_octanol
F	-2.354547	-3.858217	0.137348
F	-1.484625	-1.971980	-0.449260
F	-0.978062	-3.761692	-1.519975
O	1.065107	-2.881014	0.197326
O	0.775006	-1.163421	1.640687
O	0.881541	3.539285	-0.019235
N	2.335174	-1.092474	-0.018320
N	0.816325	1.376214	-0.679685
C	2.831922	0.255686	0.200936
C	4.368671	0.268782	0.244177
C	2.239734	1.200570	-0.849384
C	4.890350	1.598534	0.778653
C	5.023898	-0.066972	-1.092571
C	1.344545	-1.648916	0.686769
C	0.252039	2.507881	-0.224025
C	-1.220786	2.451841	0.008684
C	-1.991186	3.579575	-0.270959
C	-1.841753	1.333721	0.554275
C	-3.987010	2.452143	0.506323
C	-0.092554	-3.533324	0.665193
C	-3.354623	3.570989	-0.038549
C	-3.207057	1.339278	0.802976
C	-5.460676	2.466266	0.777289
C	-1.232307	-3.278949	-0.298758
H	2.475620	0.573328	1.182415
H	4.651287	-0.506553	0.963806
H	2.713390	2.178161	-0.791143
H	2.430481	0.812209	-1.852412
H	5.967002	1.545017	0.946814
H	4.715717	2.422309	0.084175
H	4.422853	1.860847	1.729651
H	4.689818	-1.022021	-1.503761
H	4.835468	0.701853	-1.844424
H	6.106061	-0.139597	-0.973029
H	2.669245	-1.590613	-0.831041
H	0.217606	0.597505	-0.907162
H	-1.525964	4.465419	-0.684511
H	-1.262736	0.461795	0.829405
H	-0.380496	-3.215453	1.668390
H	0.119918	-4.602622	0.693569
H	-3.939539	4.451480	-0.278203
H	-3.667875	0.462511	1.242028
H	-6.026231	2.748025	-0.112213
H	-5.818718	1.491483	1.106327
H	-5.711006	3.190412	1.555086

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	1.336100
F2	C24	1.339583
F3	C24	1.337555
O4	C14	1.354882
O4	C20	1.408754
O5	C14	1.212452
O6	C15	1.225564
N7	H35	1.010080
N7	C9	1.453398
N7	C14	1.337208
N8	C15	1.344141
N8	C11	1.444210
N8	H36	1.008265
C9	H25	1.091398
C9	C10	1.537413
C9	C11	1.531883
C10	H26	1.094935
C10	C13	1.526089
C10	C12	1.525141
C11	H28	1.092371
C11	H27	1.087854
C12	H29	1.091019
C12	H30	1.091513
C12	H31	1.091677
C13	H32	1.092156
C13	H34	1.091165
C13	H33	1.091733
C15	C16	1.492149
C16	C17	1.394095
C16	C18	1.390490
C17	C21	1.383130
C17	H37	1.082671
C18	C22	1.387782
C18	H38	1.082226
C19	C22	1.390970
C19	C23	1.498437
C19	C21	1.395928
C20	H39	1.091035
C20	H40	1.090572
C20	C24	1.514247
C21	H41	1.083894
C22	H42	1.083439
C23	H45	1.091797
C23	H44	1.089340
C23	H43	1.091079

Solvation input


CPCM Dielectric	-0.04028600Eh
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	-1257.31762301	Eh
Nuclear Repulsion	2199.69722675	Eh
Electronic Energy	-3457.01484975	Eh
One Electron Energy	-6094.70012092	Eh
Two Electron Energy	2637.68527117	Eh
Potential Energy	-2509.50055227	Eh
Kinetic Energy	1252.18292926	Eh
Virial Ratio	2.00410059
Dispersion correction	-0.021959379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26972	-20.66523	0.60449
y	24.48704	-26.75784	-2.27080
z	3.01253	-3.91685	-0.90433
μ [Debye]			6.39995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31762301	Eh
Final Single Point Energy	-1257.33958239
CPCM Dielectric	-0.040286	Eh
Nuclear Repulsion	2199.69722675	Eh
Dispersion correction	-0.021959379	Eh

Report data

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