tolprocarb_CONF24_octanol

Title:	tolprocarb_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399819
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_CONF24_octanol
F	-0.795325	-3.851719	-1.042280
F	-0.129742	-3.684931	0.992369
F	-2.241408	-3.748744	0.556576
O	0.115998	-1.277962	-0.444791
O	0.742229	-0.704338	1.649044
O	0.592870	1.964743	-1.943754
N	2.088332	-0.323209	-0.152632
N	1.173069	2.319931	0.208835
C	2.971276	0.643778	0.469865
C	4.448338	0.335831	0.194446
C	2.583391	2.069560	0.040409
C	4.782348	0.220963	-1.290079
C	4.885761	-0.919278	0.939992
C	0.973739	-0.755407	0.460757
C	0.271229	2.145306	-0.773900
C	-1.168534	2.185937	-0.381631
C	-1.619457	1.878610	0.900776
C	-2.111342	2.476797	-1.365840
C	-3.921000	2.166524	0.209044
C	-1.123863	-1.765778	0.015100
C	-2.975596	1.870254	1.187186
C	-3.463307	2.476279	-1.070969
C	-5.386636	2.115322	0.512559
C	-1.066156	-3.271536	0.132012
H	2.816166	0.568621	1.547561
H	5.011254	1.183440	0.601030
H	3.143696	2.785521	0.642936
H	2.849532	2.250171	-1.000069
H	4.475585	1.096425	-1.864598
H	5.859637	0.113956	-1.425950
H	4.317831	-0.657051	-1.745629
H	4.343488	-1.800475	0.591102
H	5.949779	-1.110858	0.791100
H	4.716268	-0.829468	2.014838
H	2.092194	-0.358352	-1.163107
H	0.852220	2.511174	1.144159
H	-0.930037	1.611167	1.691527
H	-1.786858	2.711338	-2.371444
H	-1.876769	-1.494269	-0.726157
H	-1.418615	-1.336136	0.973012
H	-3.301578	1.620375	2.189846
H	-4.176574	2.716556	-1.850598
H	-5.949634	2.821890	-0.096862
H	-5.789168	1.120788	0.306310
H	-5.589465	2.333827	1.560761

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	1.337506
F2	C24	1.337154
F3	C24	1.337610
O4	C20	1.409510
O4	C14	1.352332
O5	C14	1.211706
O6	C15	1.226627
N7	C14	1.343636
N7	H35	1.011093
N7	C9	1.449882
N8	C15	1.345205
N8	C11	1.442242
N8	H36	1.007149
C9	C10	1.533753
C9	H25	1.091392
C9	C11	1.538747
C10	H26	1.095731
C10	C12	1.525966
C10	C13	1.523967
C11	H28	1.089057
C11	H27	1.090679
C12	H31	1.092799
C12	H30	1.091083
C12	H29	1.091150
C13	H34	1.091828
C13	H33	1.091332
C13	H32	1.091921
C15	C16	1.492797
C16	C18	1.393612
C16	C17	1.393682
C17	C21	1.386078
C17	H37	1.082642
C18	H38	1.082376
C18	C22	1.383748
C19	C21	1.392238
C19	C23	1.497609
C19	C22	1.394225
C20	C24	1.511392
C20	H39	1.090893
C20	H40	1.090443
C21	H41	1.083527
C22	H42	1.083653
C23	H43	1.089770
C23	H45	1.089776
C23	H44	1.092551

Solvation input


CPCM Dielectric	-0.03665941Eh
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	-1257.31915965	Eh
Nuclear Repulsion	2251.29369938	Eh
Electronic Energy	-3508.61285902	Eh
One Electron Energy	-6198.29183591	Eh
Two Electron Energy	2689.67897689	Eh
Potential Energy	-2509.51191446	Eh
Kinetic Energy	1252.19275481	Eh
Virial Ratio	2.00409394
Dispersion correction	-0.023966146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.54776	-17.60468	-0.05692
y	27.32358	-25.74900	1.57458
z	1.09210	-0.23273	0.85937
μ [Debye]			4.56184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31915965	Eh
Final Single Point Energy	-1257.34312579
CPCM Dielectric	-0.03665941	Eh
Nuclear Repulsion	2251.29369938	Eh
Dispersion correction	-0.023966146	Eh

Report data

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