tolprocarb_CONF386_octanol

Title:	tolprocarb_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399800
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_CONF386_octanol
F	0.000464	-4.692978	-0.782548
F	0.425178	-3.790717	1.120567
F	-1.556186	-4.542798	0.706246
O	0.206607	-1.900663	-0.893722
O	0.457712	-0.708882	1.011569
O	0.947636	2.713423	1.289184
N	2.019402	-0.670635	-0.647403
N	1.048663	1.947719	-0.829868
C	2.851266	0.397885	-0.129866
C	4.332205	0.036084	-0.297577
C	2.474985	1.718282	-0.822667
C	4.667494	-1.241416	0.464873
C	5.240541	1.172426	0.161868
C	0.870889	-1.051268	-0.074941
C	0.380037	2.359241	0.262816
C	-1.108960	2.352174	0.167792
C	-1.799526	2.509387	-1.029632
C	-1.839367	2.184357	1.343333
C	-3.921188	2.306336	0.117826
C	-0.928575	-2.559090	-0.380948
C	-3.186824	2.490060	-1.049508
C	-3.221169	2.153736	1.314715
C	-5.418876	2.276394	0.103942
C	-0.510718	-3.904225	0.169946
H	2.642567	0.490600	0.938064
H	4.516721	-0.137337	-1.365802
H	2.970559	2.556664	-0.336040
H	2.812512	1.701506	-1.860782
H	5.712700	-1.516877	0.313817
H	4.514300	-1.108230	1.538794
H	4.059617	-2.089094	0.147097
H	5.034305	1.448927	1.198700
H	6.286566	0.867368	0.106751
H	5.138900	2.069329	-0.449325
H	2.231655	-1.022288	-1.571108
H	0.525639	1.532694	-1.584761
H	-1.271393	2.672165	-1.961513
H	-1.323899	2.065354	2.287280
H	-1.619817	-2.710407	-1.210346
H	-1.440419	-1.982829	0.391560
H	-3.704022	2.625122	-1.991684
H	-3.767247	2.009325	2.239724
H	-5.835899	3.065779	0.731928
H	-5.816134	2.407256	-0.901827
H	-5.798411	1.329564	0.492041

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	1.338164
F2	C24	1.338830
F3	C24	1.337309
O4	C20	1.408936
O4	C14	1.353937
O5	C14	1.211795
O6	C15	1.225171
N7	C14	1.338535
N7	C9	1.449682
N7	H35	1.010912
N8	C11	1.444676
N8	H36	1.007801
N8	C15	1.345500
C9	H25	1.092074
C9	C10	1.533691
C9	C11	1.537859
C10	H26	1.097828
C10	C12	1.525043
C10	C13	1.525594
C11	H27	1.088707
C11	H28	1.091737
C12	H30	1.092938
C12	H29	1.091399
C12	H31	1.090438
C13	H33	1.090993
C13	H32	1.092706
C13	H34	1.090102
C15	C16	1.492043
C16	C18	1.394114
C16	C17	1.391194
C17	C21	1.387575
C17	H37	1.083431
C18	C22	1.382437
C18	H38	1.082084
C19	C23	1.498052
C19	C21	1.391299
C19	C22	1.394940
C20	H40	1.091251
C20	C24	1.512441
C20	H39	1.090235
C21	H41	1.083250
C22	H42	1.083835
C23	H43	1.091514
C23	H44	1.089270
C23	H45	1.091400

Solvation input


CPCM Dielectric	-0.04607128Eh
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	-1257.31854015	Eh
Nuclear Repulsion	2211.77236652	Eh
Electronic Energy	-3469.09090667	Eh
One Electron Energy	-6119.69707315	Eh
Two Electron Energy	2650.60616648	Eh
Potential Energy	-2509.51663289	Eh
Kinetic Energy	1252.19809274	Eh
Virial Ratio	2.00408917
Dispersion correction	-0.022112228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53209	-13.90922	-0.37712
y	29.94314	-30.09095	-0.14781
z	-4.73677	1.43898	-3.29780
μ [Debye]			8.44533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31854015	Eh
Final Single Point Energy	-1257.34065238
CPCM Dielectric	-0.04607128	Eh
Nuclear Repulsion	2211.77236652	Eh
Dispersion correction	-0.022112228	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License