tolprocarb_CONF60_water

Title:	tolprocarb_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399686
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_CONF60_water
F	-2.567231	-3.335393	0.343606
F	-2.009411	-1.671286	-0.915911
F	-1.034791	-3.573265	-1.154233
O	0.541001	-1.706437	0.069151
O	1.295395	-0.788950	1.980140
O	0.563740	1.620750	-1.990708
N	2.329087	-0.409868	-0.019228
N	1.266963	2.200222	0.078550
C	3.183072	0.678797	0.410851
C	4.659238	0.419109	0.084989
C	2.677505	2.008771	-0.166240
C	4.922197	0.179563	-1.398643
C	5.194499	-0.738207	0.919854
C	1.388616	-0.936738	0.776150
C	0.317274	1.856100	-0.808662
C	-1.085370	1.801215	-0.306029
C	-2.124215	2.018911	-1.211106
C	-1.405322	1.480812	1.010248
C	-3.770729	1.623976	0.516687
C	-0.513038	-2.318505	0.785863
C	-3.442407	1.944246	-0.801121
C	-2.730670	1.389135	1.410481
C	-5.203020	1.525590	0.942475
C	-1.532864	-2.726936	-0.246172
H	3.097034	0.740844	1.496819
H	5.195403	1.327040	0.381700
H	3.233855	2.824447	0.295731
H	2.856841	2.069576	-1.237770
H	4.574221	0.999932	-2.027460
H	5.992740	0.071857	-1.577639
H	4.446007	-0.737437	-1.752709
H	4.683153	-1.672821	0.680990
H	6.258679	-0.891548	0.733724
H	5.069617	-0.553998	1.988479
H	2.234770	-0.558782	-1.014835
H	0.996387	2.363579	1.036149
H	-1.903564	2.264073	-2.241679
H	-0.633384	1.271950	1.740109
H	-0.988933	-1.634777	1.492116
H	-0.168232	-3.200777	1.330878
H	-4.232430	2.136311	-1.517264
H	-2.955684	1.129677	2.437612
H	-5.768783	2.404279	0.631969
H	-5.687961	0.659425	0.488922
H	-5.295278	1.428747	2.023019

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	1.337151
F2	C24	1.337925
F3	C24	1.337507
O4	C14	1.345636
O4	C20	1.413967
O5	C14	1.216603
O6	C15	1.230190
N7	H35	1.011091
N7	C14	1.339666
N7	C9	1.448948
N8	C11	1.444370
N8	H36	1.008411
N8	C15	1.344423
C9	C10	1.533848
C9	H25	1.091137
C9	C11	1.535403
C10	H26	1.095376
C10	C12	1.525678
C10	C13	1.524101
C11	H27	1.090078
C11	H28	1.088134
C12	H31	1.092249
C12	H30	1.090735
C12	H29	1.090644
C13	H32	1.091803
C13	H34	1.091553
C13	H33	1.091163
C15	C16	1.490994
C16	C18	1.391982
C16	C17	1.394903
C17	H37	1.082068
C17	C21	1.382495
C18	C22	1.387494
C18	H38	1.082686
C19	C23	1.497475
C19	C21	1.395344
C19	C22	1.391309
C20	H39	1.092132
C20	H40	1.092857
C20	C24	1.507301
C21	H41	1.083460
C22	H42	1.083027
C23	H45	1.088791
C23	H43	1.090228
C23	H44	1.091384

Solvation input


CPCM Dielectric	-0.04675872Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31243585	Eh
Nuclear Repulsion	2277.26358040	Eh
Electronic Energy	-3534.57601626	Eh
One Electron Energy	-6250.47521148	Eh
Two Electron Energy	2715.89919522	Eh
Potential Energy	-2509.49986681	Eh
Kinetic Energy	1252.18743095	Eh
Virial Ratio	2.00409284
Dispersion correction	-0.024345085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.48199	-23.83891	0.64307
y	20.44217	-19.63145	0.81071
z	6.78130	-5.13440	1.64690
μ [Debye]			4.94382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31243585	Eh
Final Single Point Energy	-1257.33678094
CPCM Dielectric	-0.04675872	Eh
Nuclear Repulsion	2277.2635804	Eh
Dispersion correction	-0.024345085	Eh

Report data

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