tolprocarb_CONF236_octanol

Title:	tolprocarb_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399820
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_CONF236_octanol
F	-1.763076	-4.155150	-0.896753
F	-1.978931	-2.603917	0.587980
F	-1.020957	-2.168262	-1.284715
O	0.787259	-2.404137	0.871533
O	1.988250	-1.949142	-0.989685
O	0.861739	3.253379	0.380337
N	1.974249	-0.544599	0.802642
N	0.704215	1.363148	-0.835260
C	2.781708	0.536992	0.259758
C	4.247150	0.139809	0.019222
C	2.125555	1.163596	-0.982947
C	4.867304	-0.439229	1.285427
C	5.064953	1.337028	-0.460370
C	1.623934	-1.641504	0.124969
C	0.175257	2.369632	-0.122480
C	-1.310845	2.377387	0.015387
C	-1.956381	3.597421	0.205200
C	-2.076313	1.214657	-0.001226
C	-4.106535	2.491507	0.316806
C	0.179015	-3.516683	0.257282
C	-3.332288	3.651509	0.342520
C	-3.453208	1.274015	0.148642
C	-5.592281	2.556169	0.497976
C	-1.152387	-3.106419	-0.337249
H	2.778806	1.294548	1.047595
H	4.278230	-0.624807	-0.762780
H	2.602549	2.120455	-1.191701
H	2.279182	0.536428	-1.859585
H	5.907644	-0.717888	1.109528
H	4.856155	0.290020	2.099676
H	4.347788	-1.333156	1.631361
H	4.986580	2.177900	0.233477
H	6.120578	1.070019	-0.531283
H	4.762033	1.688995	-1.446842
H	1.560418	-0.403866	1.710606
H	0.093676	0.687970	-1.265353
H	-1.382451	4.514739	0.231161
H	-1.610795	0.243493	-0.106431
H	0.004776	-4.259775	1.035995
H	0.803233	-3.969707	-0.514670
H	-3.814391	4.613397	0.472245
H	-4.025671	0.354150	0.137959
H	-6.018935	3.428510	0.002541
H	-6.085507	1.668273	0.103541
H	-5.852818	2.630062	1.556313

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	1.336347
F2	C24	1.338556
F3	C24	1.339815
O4	C14	1.356094
O4	C20	1.408909
O5	C14	1.212362
O6	C15	1.226822
N7	H35	1.007701
N7	C14	1.336099
N7	C9	1.454838
N8	C11	1.442858
N8	H36	1.006779
N8	C15	1.341962
C9	H25	1.092971
C9	C11	1.538663
C9	C10	1.537248
C10	H26	1.094135
C10	C12	1.524189
C10	C13	1.527136
C11	H27	1.089349
C11	H28	1.088777
C12	H30	1.093128
C12	H31	1.090263
C12	H29	1.091283
C13	H32	1.092992
C13	H34	1.090307
C13	H33	1.091177
C15	C16	1.492503
C16	C17	1.393280
C16	C18	1.392178
C17	H37	1.082378
C17	C21	1.383800
C18	C22	1.386299
C18	H38	1.082097
C19	C23	1.498147
C19	C21	1.394892
C19	C22	1.391906
C20	H39	1.090385
C20	C24	1.514733
C20	H40	1.091233
C21	H41	1.083734
C22	H42	1.083503
C23	H44	1.089592
C23	H45	1.092436
C23	H43	1.090169

Solvation input


CPCM Dielectric	-0.03605860Eh
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	-1257.31694672	Eh
Nuclear Repulsion	2220.69257777	Eh
Electronic Energy	-3478.00952449	Eh
One Electron Energy	-6136.63148687	Eh
Two Electron Energy	2658.62196238	Eh
Potential Energy	-2509.49980790	Eh
Kinetic Energy	1252.18286119	Eh
Virial Ratio	2.00410011
Dispersion correction	-0.022687517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09885	-20.63792	-0.53907
y	22.85670	-24.12349	-1.26680
z	5.13964	-4.56400	0.57564
μ [Debye]			3.79293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31694672	Eh
Final Single Point Energy	-1257.33963423
CPCM Dielectric	-0.0360586	Eh
Nuclear Repulsion	2220.69257777	Eh
Dispersion correction	-0.022687517	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License