tolprocarb_CONF215_water

Title:	tolprocarb_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399725
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_CONF215_water
F	-0.867903	-3.727145	-0.906476
F	-2.346348	-3.507040	0.647547
F	-1.486931	-1.762882	-0.296592
O	1.051402	-2.464583	0.664596
O	0.648269	-0.413263	1.532479
O	0.874521	3.163996	0.267505
N	2.364742	-0.795535	0.079907
N	0.831675	1.403144	-1.135588
C	2.876816	0.559400	-0.011979
C	4.411893	0.580931	-0.031690
C	2.271047	1.280134	-1.219513
C	5.028701	-0.102133	-1.248341
C	4.982722	0.004422	1.257965
C	1.300905	-1.140465	0.810233
C	0.237608	2.294690	-0.325865
C	-1.243291	2.197349	-0.170703
C	-2.063420	1.465743	-1.026498
C	-1.836827	2.885959	0.887505
C	-4.029651	2.100797	0.235417
C	-0.135920	-2.986511	1.217272
C	-3.434669	1.420691	-0.823202
C	-3.203948	2.834645	1.087265
C	-5.510599	2.063870	0.453640
C	-1.213922	-2.993865	0.158264
H	2.566562	1.084212	0.892933
H	4.682410	1.640926	-0.073164
H	2.718568	2.269332	-1.318661
H	2.494779	0.737226	-2.137205
H	4.696147	0.337367	-2.189043
H	6.114900	-0.008605	-1.217036
H	4.806517	-1.171497	-1.280465
H	6.063580	0.147214	1.297585
H	4.553863	0.488580	2.137331
H	4.794200	-1.067273	1.341260
H	2.768748	-1.496541	-0.524753
H	0.293767	0.615089	-1.459868
H	-1.659876	0.937563	-1.881175
H	-1.226305	3.464397	1.567642
H	-0.480360	-2.430328	2.090172
H	0.069654	-4.011907	1.526009
H	-4.051946	0.849794	-1.505987
H	-3.638230	3.374226	1.920420
H	-5.999267	1.363835	-0.222093
H	-5.752792	1.771438	1.476021
H	-5.954998	3.047612	0.291718

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	1.338320
F2	C24	1.336089
F3	C24	1.340428
O4	C14	1.355268
O4	C20	1.409820
O5	C14	1.215070
O6	C15	1.230219
N7	H35	1.010071
N7	C14	1.335703
N7	C9	1.451383
N8	H36	1.007737
N8	C11	1.447054
N8	C15	1.342915
C9	C10	1.535355
C9	H25	1.091124
C9	C11	1.531193
C10	H26	1.094755
C10	C12	1.525539
C10	C13	1.523620
C11	H28	1.089479
C11	H27	1.090238
C12	H29	1.090263
C12	H31	1.092674
C12	H30	1.090668
C13	H34	1.091333
C13	H32	1.090969
C13	H33	1.091611
C15	C16	1.492184
C16	C17	1.392926
C16	C18	1.395089
C17	H37	1.082726
C17	C21	1.386969
C18	C22	1.382591
C18	H38	1.081626
C19	C23	1.497395
C19	C22	1.394978
C19	C21	1.391841
C20	H39	1.090840
C20	H40	1.090420
C20	C24	1.511172
C21	H41	1.083120
C22	H42	1.083465
C23	H45	1.091539
C23	H44	1.090613
C23	H43	1.088789

Solvation input


CPCM Dielectric	-0.05445594Eh
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	-1257.31228726	Eh
Nuclear Repulsion	2241.60019554	Eh
Electronic Energy	-3498.91248280	Eh
One Electron Energy	-6179.63709215	Eh
Two Electron Energy	2680.72460935	Eh
Potential Energy	-2509.49480473	Eh
Kinetic Energy	1252.18251747	Eh
Virial Ratio	2.00409666
Dispersion correction	-0.022468346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36926	-20.76385	0.60540
y	19.35555	-21.66259	-2.30704
z	-0.23088	-1.12286	-1.35375
μ [Debye]			6.97102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31228726	Eh
Final Single Point Energy	-1257.3347556
CPCM Dielectric	-0.05445594	Eh
Nuclear Repulsion	2241.60019554	Eh
Dispersion correction	-0.022468346	Eh

Report data

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