tolprocarb_CONF1_water

Title:	tolprocarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399751
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_CONF1_water
F	-1.590994	-1.414260	0.888115
F	-2.184214	-1.866985	-1.124410
F	-2.399795	-3.355735	0.417622
O	0.645362	-1.921253	-0.778307
O	1.344686	-1.537350	1.337845
O	0.641036	1.951892	-1.768981
N	2.286176	-0.475229	-0.442080
N	1.151618	1.912607	0.429292
C	3.136616	0.428700	0.303501
C	4.585298	0.346621	-0.192863
C	2.580245	1.862446	0.238758
C	5.132551	-1.067862	-0.041702
C	5.481484	1.334295	0.547717
C	1.424209	-1.309791	0.146676
C	0.282090	1.883179	-0.594261
C	-1.163943	1.773505	-0.249936
C	-1.686078	2.114268	0.996705
C	-2.039034	1.328928	-1.238475
C	-3.922986	1.554066	0.260042
C	-0.226600	-2.937623	-0.331689
C	-3.045317	2.006879	1.242638
C	-3.394188	1.214968	-0.983575
C	-5.388414	1.417639	0.535164
C	-1.603194	-2.380778	-0.035053
H	3.116692	0.102393	1.345295
H	4.588686	0.612192	-1.257251
H	3.048850	2.464375	1.015543
H	2.826329	2.324495	-0.716621
H	5.142653	-1.371981	1.007542
H	4.547709	-1.801931	-0.594997
H	6.157755	-1.122318	-0.410428
H	5.448464	1.162497	1.626132
H	6.517757	1.216967	0.228549
H	5.206995	2.373200	0.365535
H	2.213856	-0.334151	-1.439959
H	0.815954	1.698742	1.355792
H	-1.051496	2.493302	1.787986
H	-1.660637	1.062954	-2.216303
H	0.153006	-3.456660	0.548868
H	-0.312764	-3.661808	-1.142224
H	-3.431199	2.291988	2.213669
H	-4.053505	0.860669	-1.766661
H	-5.981402	1.603169	-0.359932
H	-5.626631	0.407806	0.875807
H	-5.717169	2.107432	1.311401

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	1.336617
F2	C24	1.337261
F3	C24	1.337920
O4	C14	1.355021
O4	C20	1.411663
O5	C14	1.215315
O6	C15	1.230256
N7	C9	1.447835
N7	H35	1.010394
N7	C14	1.336456
N8	H36	1.008370
N8	C11	1.442149
N8	C15	1.343356
C9	C11	1.539275
C9	C10	1.533556
C9	H25	1.091883
C10	C12	1.524171
C10	H26	1.097024
C10	C13	1.525486
C11	H28	1.089402
C11	H27	1.088717
C12	H29	1.092476
C12	H31	1.090856
C12	H30	1.089510
C13	H32	1.092513
C13	H34	1.089889
C13	H33	1.090640
C15	C16	1.490503
C16	C18	1.393069
C16	C17	1.393864
C17	C21	1.385477
C17	H37	1.082814
C18	H38	1.081700
C18	C22	1.383620
C19	C23	1.497259
C19	C21	1.393139
C19	C22	1.393269
C20	C24	1.514292
C20	H39	1.090358
C20	H40	1.090337
C21	H41	1.083094
C22	H42	1.083259
C23	H43	1.089611
C23	H45	1.089237
C23	H44	1.092038

Solvation input


CPCM Dielectric	-0.04712807Eh
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	-1257.31071019	Eh
Nuclear Repulsion	2295.08304053	Eh
Electronic Energy	-3552.39375072	Eh
One Electron Energy	-6286.83050326	Eh
Two Electron Energy	2734.43675254	Eh
Potential Energy	-2509.51434047	Eh
Kinetic Energy	1252.20363029	Eh
Virial Ratio	2.00407847
Dispersion correction	-0.024038176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52426	-25.74005	0.78421
y	16.68239	-16.85807	-0.17568
z	3.60458	-2.82181	0.78276
μ [Debye]			2.85155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31071019	Eh
Final Single Point Energy	-1257.33474836
CPCM Dielectric	-0.04712807	Eh
Nuclear Repulsion	2295.08304053	Eh
Dispersion correction	-0.024038176	Eh

Report data

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