tolprocarb_CONF181_octanol

Title:	tolprocarb_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399835
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_CONF181_octanol
F	-1.717188	-2.068115	-0.072191
F	-1.061575	-3.817378	-1.131981
F	-2.154858	-4.026255	0.715854
O	1.049526	-2.564662	0.208213
O	0.683789	-0.752551	1.513219
O	0.904360	3.264549	0.716829
N	2.241835	-0.748287	-0.150307
N	0.747386	1.707112	-0.900185
C	2.751316	0.597250	0.027172
C	4.285935	0.619384	0.068761
C	2.174207	1.530870	-1.040580
C	4.946619	0.137913	-1.219405
C	4.804201	-0.161173	1.270291
C	1.274334	-1.286631	0.599411
C	0.214734	2.527551	0.020125
C	-1.270551	2.515963	0.154818
C	-1.905070	3.660983	0.633563
C	-2.041625	1.390400	-0.117493
C	-4.055945	2.556038	0.543869
C	0.064346	-3.308376	0.885668
C	-3.276789	3.681933	0.811310
C	-3.414409	1.412162	0.077594
C	-5.534120	2.573391	0.787631
C	-1.222277	-3.300877	0.091366
H	2.404812	0.946390	1.001058
H	4.557828	1.670868	0.209499
H	2.672198	2.500413	-0.987468
H	2.357719	1.132032	-2.038383
H	4.625504	0.706028	-2.093832
H	6.029993	0.247034	-1.149332
H	4.750801	-0.919222	-1.415690
H	4.583819	-1.227223	1.186073
H	5.886797	-0.058321	1.361726
H	4.360443	0.197025	2.201316
H	2.619247	-1.304738	-0.903803
H	0.143726	1.148306	-1.479845
H	-1.324817	4.546272	0.859875
H	-1.581893	0.474751	-0.463946
H	-0.126864	-2.938581	1.894157
H	0.424876	-4.335266	0.961234
H	-3.751380	4.587955	1.169663
H	-3.992389	0.519182	-0.128121
H	-5.754158	2.445881	1.850066
H	-5.980424	3.519889	0.481495
H	-6.041017	1.771236	0.252287

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	1.338428
F2	C24	1.337601
F3	C24	1.336363
O4	C14	1.355337
O4	C20	1.408061
O5	C14	1.212035
O6	C15	1.226437
N7	C14	1.337142
N7	H35	1.009868
N7	C9	1.449669
N8	C11	1.444503
N8	H36	1.006318
N8	C15	1.343059
C9	C10	1.535342
C9	H25	1.091063
C9	C11	1.531272
C10	H26	1.095149
C10	C12	1.525677
C10	C13	1.523661
C11	H28	1.090119
C11	H27	1.091251
C12	H30	1.091108
C12	H31	1.092889
C12	H29	1.091097
C13	H32	1.091844
C13	H33	1.091308
C13	H34	1.091803
C15	C16	1.491425
C16	C17	1.393873
C16	C18	1.391259
C17	C21	1.383346
C17	H37	1.082427
C18	H38	1.081571
C18	C22	1.386747
C19	C23	1.498240
C19	C21	1.395080
C19	C22	1.391917
C20	H40	1.090961
C20	C24	1.512075
C20	H39	1.091036
C21	H41	1.083757
C22	H42	1.083417
C23	H45	1.089491
C23	H43	1.092448
C23	H44	1.090305

Solvation input


CPCM Dielectric	-0.04333851Eh
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	-1257.31965807	Eh
Nuclear Repulsion	2207.02178282	Eh
Electronic Energy	-3464.34144090	Eh
One Electron Energy	-6110.09174771	Eh
Two Electron Energy	2645.75030682	Eh
Potential Energy	-2509.51750664	Eh
Kinetic Energy	1252.19784857	Eh
Virial Ratio	2.00409026
Dispersion correction	-0.022062166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.38724	-20.71571	0.67153
y	22.77488	-24.43301	-1.65813
z	0.09060	-1.84096	-1.75036
μ [Debye]			6.36166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31965807	Eh
Final Single Point Energy	-1257.34172024
CPCM Dielectric	-0.04333851	Eh
Nuclear Repulsion	2207.02178282	Eh
Dispersion correction	-0.022062166	Eh

Report data

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