tolprocarb_CONF9_octanol

Title:	tolprocarb_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399759
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_CONF9_octanol
F	-0.938140	-3.633721	-1.607669
F	-0.057652	-3.787156	0.345039
F	-2.204650	-3.873938	0.121497
O	-0.014028	-1.178525	-0.629860
O	0.780340	-0.958508	1.474370
O	0.586167	2.177501	-1.719862
N	2.008848	-0.342267	-0.342850
N	1.220036	2.203944	0.445210
C	2.989691	0.467897	0.349742
C	4.400983	0.160887	-0.164770
C	2.622128	1.959738	0.206328
C	4.745818	-1.310356	0.036392
C	5.443880	1.043167	0.514202
C	0.924829	-0.830445	0.277701
C	0.292395	2.193003	-0.529269
C	-1.139174	2.203654	-0.101708
C	-2.096657	2.629753	-1.021779
C	-1.572311	1.741097	1.139209
C	-3.881424	2.151089	0.539833
C	-1.200239	-1.778320	-0.163863
C	-3.441843	2.611581	-0.701236
C	-2.923492	1.717195	1.451202
C	-5.342772	2.098378	0.864182
C	-1.095702	-3.277490	-0.327664
H	2.944374	0.198598	1.407577
H	4.419412	0.378288	-1.240325
H	3.194845	2.551232	0.919177
H	2.881062	2.315895	-0.791435
H	5.745846	-1.526165	-0.343202
H	4.732588	-1.576194	1.096436
H	4.050969	-1.972804	-0.479854
H	5.323429	2.100420	0.276172
H	5.405051	0.937391	1.601235
H	6.447354	0.758850	0.194065
H	1.959536	-0.235392	-1.347023
H	0.925599	2.267998	1.406282
H	-1.788851	2.983360	-1.997058
H	-0.874216	1.365062	1.876524
H	-2.020787	-1.404274	-0.777751
H	-1.415301	-1.536856	0.878109
H	-4.165333	2.956276	-1.430724
H	-3.234471	1.346369	2.420424
H	-5.817436	1.240887	0.381948
H	-5.514946	2.006313	1.935998
H	-5.863331	2.989776	0.512999

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	1.337961
F2	C24	1.337848
F3	C24	1.336885
O4	C20	1.408547
O4	C14	1.351399
O5	C14	1.212144
O6	C15	1.226399
N7	C9	1.448483
N7	H35	1.011048
N7	C14	1.341081
N8	C15	1.345454
N8	H36	1.007202
N8	C11	1.443109
C9	C11	1.543133
C9	C10	1.533207
C9	H25	1.092516
C10	C12	1.524445
C10	H26	1.097461
C10	C13	1.525469
C11	H28	1.090608
C11	H27	1.089047
C12	H30	1.092949
C12	H31	1.090029
C12	H29	1.091202
C13	H33	1.092857
C13	H32	1.090390
C13	H34	1.091001
C15	C16	1.494092
C16	C17	1.394584
C16	C18	1.393356
C17	H37	1.082105
C17	C21	1.382969
C18	C22	1.386939
C18	H38	1.082761
C19	C22	1.391579
C19	C23	1.497838
C19	C21	1.394825
C20	C24	1.511711
C20	H39	1.090902
C20	H40	1.090991
C21	H41	1.083700
C22	H42	1.083333
C23	H45	1.090368
C23	H44	1.089454
C23	H43	1.092312

Solvation input


CPCM Dielectric	-0.03640195Eh
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	-1257.31890719	Eh
Nuclear Repulsion	2248.46087424	Eh
Electronic Energy	-3505.77978143	Eh
One Electron Energy	-6192.63662542	Eh
Two Electron Energy	2686.85684399	Eh
Potential Energy	-2509.51471852	Eh
Kinetic Energy	1252.19581133	Eh
Virial Ratio	2.00409129
Dispersion correction	-0.023816426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.86301	-18.95025	-0.08724
y	27.69731	-26.33611	1.36120
z	7.10593	-6.07876	1.02717
μ [Debye]			4.34011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31890719	Eh
Final Single Point Energy	-1257.34272361
CPCM Dielectric	-0.03640195	Eh
Nuclear Repulsion	2248.46087424	Eh
Dispersion correction	-0.023816426	Eh

Report data

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