tolprocarb_CONF28_water

Title:	tolprocarb_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399717
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_CONF28_water
F	0.049202	-3.622257	1.149001
F	-2.043920	-3.927736	0.721592
F	-0.582175	-4.035152	-0.860816
O	0.100608	-1.341208	-0.450999
O	0.649621	-0.665062	1.636773
O	0.549660	1.867030	-2.027882
N	2.051544	-0.351801	-0.134216
N	1.126309	2.322826	0.109042
C	2.911151	0.646302	0.472247
C	4.397568	0.334529	0.261745
C	2.536022	2.046911	-0.036176
C	4.781316	0.155014	-1.203643
C	4.820241	-0.880086	1.079079
C	0.921279	-0.764338	0.457632
C	0.226915	2.110926	-0.866153
C	-1.211573	2.216387	-0.486974
C	-1.684927	1.922427	0.789050
C	-2.129839	2.576796	-1.473253
C	-3.959570	2.377285	0.096064
C	-1.110493	-1.900739	0.008950
C	-3.041493	1.999558	1.070520
C	-3.478366	2.665616	-1.181772
C	-5.423518	2.471401	0.397848
C	-0.917356	-3.380017	0.256814
H	2.721941	0.624170	1.546607
H	4.939375	1.204568	0.647708
H	3.098786	2.788159	0.531149
H	2.810649	2.171144	-1.082407
H	4.500768	1.008185	-1.822578
H	5.861484	0.035048	-1.295565
H	4.324896	-0.737777	-1.637177
H	4.318983	-1.787434	0.737793
H	5.894405	-1.049853	0.991716
H	4.591940	-0.750990	2.138597
H	2.090145	-0.429230	-1.141749
H	0.797254	2.519475	1.041375
H	-1.014850	1.601521	1.576529
H	-1.787562	2.799949	-2.475393
H	-1.850791	-1.762830	-0.779434
H	-1.482968	-1.419217	0.913834
H	-3.389090	1.755796	2.066861
H	-4.172202	2.959629	-1.960255
H	-5.781411	3.496761	0.292370
H	-6.008154	1.859058	-0.289971
H	-5.646153	2.143354	1.411959

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	1.337502
F2	C24	1.336099
F3	C24	1.338150
O4	C20	1.411167
O4	C14	1.353473
O5	C14	1.214095
O6	C15	1.230148
N7	C14	1.340884
N7	H35	1.011241
N7	C9	1.450149
N8	C15	1.343435
N8	C11	1.443783
N8	H36	1.008064
C9	C10	1.533280
C9	H25	1.091119
C9	C11	1.536529
C10	H26	1.095212
C10	C12	1.525402
C10	C13	1.523803
C11	H28	1.088785
C11	H27	1.089959
C12	H31	1.092404
C12	H30	1.090690
C12	H29	1.090728
C13	H34	1.091497
C13	H33	1.091000
C13	H32	1.091337
C15	C16	1.491357
C16	C17	1.392377
C16	C18	1.394938
C17	C21	1.387604
C17	H37	1.082639
C18	H38	1.082236
C18	C22	1.382525
C19	C23	1.497690
C19	C21	1.391081
C19	C22	1.395549
C20	C24	1.512284
C20	H39	1.090234
C20	H40	1.090604
C21	H41	1.083023
C22	H42	1.083461
C23	H43	1.091135
C23	H45	1.088854
C23	H44	1.090806

Solvation input


CPCM Dielectric	-0.04551624Eh
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	-1257.31191822	Eh
Nuclear Repulsion	2242.33804557	Eh
Electronic Energy	-3499.64996380	Eh
One Electron Energy	-6180.58203664	Eh
Two Electron Energy	2680.93207285	Eh
Potential Energy	-2509.50691361	Eh
Kinetic Energy	1252.19499538	Eh
Virial Ratio	2.00408636
Dispersion correction	-0.023573284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18296	-16.26976	-0.08680
y	28.60546	-26.92703	1.67842
z	0.25486	0.59403	0.84889
μ [Debye]			4.78591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31191822	Eh
Final Single Point Energy	-1257.33549151
CPCM Dielectric	-0.04551624	Eh
Nuclear Repulsion	2242.33804557	Eh
Dispersion correction	-0.023573284	Eh

Report data

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