tolprocarb_CONF411_water

Title:	tolprocarb_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399700
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_CONF411_water
F	0.992658	-4.560356	-0.498334
F	-0.771897	-5.514305	0.303529
F	-0.929347	-4.181889	-1.381939
O	-0.008479	-2.052332	0.133650
O	1.759071	-1.986907	1.546605
O	-0.699430	0.647036	1.719620
N	1.560980	-0.530732	-0.188236
N	0.880025	2.079467	0.960807
C	2.575720	0.416474	0.245428
C	3.080581	1.197406	-0.976811
C	2.027871	1.303186	1.370423
C	3.703647	0.258899	-2.005045
C	4.088695	2.269764	-0.577784
C	1.163628	-1.550146	0.582078
C	-0.389593	1.669292	1.109334
C	-1.437239	2.528216	0.485142
C	-1.287233	3.900109	0.297562
C	-2.628686	1.925591	0.084082
C	-3.487526	4.046438	-0.701359
C	-0.515963	-3.223582	0.734269
C	-2.303023	4.645492	-0.281745
C	-3.630108	2.672222	-0.510505
C	-4.588811	4.850513	-1.321098
C	-0.303019	-4.376693	-0.216788
H	3.420013	-0.143273	0.657889
H	2.222862	1.694610	-1.446417
H	1.754899	0.688463	2.225987
H	2.804603	1.980668	1.721801
H	4.560260	-0.270175	-1.581020
H	2.999861	-0.486286	-2.374336
H	4.058963	0.823419	-2.868056
H	4.921304	1.841361	-0.015080
H	4.503683	2.744218	-1.467683
H	3.648753	3.061844	0.028469
H	0.921208	-0.212552	-0.903518
H	1.060419	2.863068	0.351912
H	-0.388682	4.413247	0.617562
H	-2.770012	0.861069	0.217892
H	-1.584875	-3.083014	0.898906
H	-0.047009	-3.446017	1.692994
H	-2.168797	5.712670	-0.409295
H	-4.539026	2.179180	-0.833873
H	-4.235233	5.824039	-1.657495
H	-5.026432	4.333874	-2.175350
H	-5.394994	5.023063	-0.605365

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	1.338574
F2	C24	1.335941
F3	C24	1.337091
O4	C14	1.351708
O4	C20	1.410712
O5	C14	1.214753
O6	C15	1.230226
N7	C14	1.338087
N7	C9	1.454291
N7	H35	1.011027
N8	C11	1.444973
N8	H36	1.008626
N8	C15	1.342473
C9	H25	1.093742
C9	C11	1.533627
C9	C10	1.535776
C10	C13	1.524949
C10	H26	1.097007
C10	C12	1.525212
C11	H28	1.088927
C11	H27	1.088296
C12	H31	1.090743
C12	H30	1.089491
C12	H29	1.092475
C13	H34	1.090175
C13	H33	1.090524
C13	H32	1.092430
C15	C16	1.491619
C16	C17	1.392759
C16	C18	1.394113
C17	H37	1.083099
C17	C21	1.386731
C18	H38	1.082167
C18	C22	1.383415
C19	C22	1.394713
C19	C23	1.497812
C19	C21	1.392117
C20	H40	1.090206
C20	H39	1.090613
C20	C24	1.509808
C21	H41	1.083123
C22	H42	1.083416
C23	H43	1.089006
C23	H45	1.091778
C23	H44	1.090034

Solvation input


CPCM Dielectric	-0.05328836Eh
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	-1257.31109274	Eh
Nuclear Repulsion	2174.87430098	Eh
Electronic Energy	-3432.18539372	Eh
One Electron Energy	-6045.77556634	Eh
Two Electron Energy	2613.59017263	Eh
Potential Energy	-2509.50340948	Eh
Kinetic Energy	1252.19231674	Eh
Virial Ratio	2.00408785
Dispersion correction	-0.021599211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.68862	-10.61009	0.07853
y	47.12846	-43.49064	3.63782
z	-6.26487	4.46449	-1.80038
μ [Debye]			10.31897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31109274	Eh
Final Single Point Energy	-1257.33269195
CPCM Dielectric	-0.05328836	Eh
Nuclear Repulsion	2174.87430098	Eh
Dispersion correction	-0.021599211	Eh

Report data

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