tolprocarb_CONF9_water

Title:	tolprocarb_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399667
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_CONF9_water
F	-0.960518	-3.610407	-1.583273
F	-0.074937	-3.721710	0.369580
F	-2.221006	-3.826903	0.152497
O	-0.041122	-1.132025	-0.641204
O	0.766926	-0.955145	1.463422
O	0.596189	2.205964	-1.720416
N	2.008216	-0.353562	-0.350795
N	1.228103	2.204547	0.445929
C	2.990949	0.454215	0.346973
C	4.403494	0.153909	-0.167442
C	2.629134	1.946695	0.207568
C	4.765117	-1.311782	0.042986
C	5.438260	1.047271	0.510008
C	0.910261	-0.814213	0.265675
C	0.300143	2.196317	-0.526330
C	-1.131349	2.190605	-0.102965
C	-2.090790	2.613006	-1.023183
C	-1.563234	1.725467	1.137837
C	-3.873631	2.126374	0.537575
C	-1.230580	-1.729657	-0.173816
C	-3.435979	2.589317	-0.703108
C	-2.914072	1.695520	1.448936
C	-5.334239	2.068839	0.862893
C	-1.118209	-3.231019	-0.310025
H	2.947267	0.182387	1.403775
H	4.419238	0.367171	-1.243366
H	3.204608	2.529817	0.923878
H	2.893846	2.305103	-0.786972
H	5.773395	-1.511726	-0.322059
H	4.741882	-1.571552	1.103943
H	4.089367	-1.987312	-0.480133
H	5.311391	2.101782	0.265572
H	5.393429	0.945848	1.596802
H	6.443545	0.765437	0.195000
H	1.951084	-0.217964	-1.351372
H	0.929887	2.203420	1.408648
H	-1.786744	2.971811	-1.997261
H	-0.864905	1.355613	1.877607
H	-2.045272	-1.370202	-0.802742
H	-1.456478	-1.469001	0.860725
H	-4.160641	2.932762	-1.431429
H	-3.224455	1.324350	2.417793
H	-5.804431	1.207675	0.383757
H	-5.503524	1.979480	1.934978
H	-5.857249	2.956642	0.507476

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	1.337895
F2	C24	1.338304
F3	C24	1.336101
O4	C20	1.410825
O4	C14	1.352244
O5	C14	1.214498
O6	C15	1.230275
N7	C9	1.450913
N7	H35	1.011338
N7	C14	1.340798
N8	C15	1.344048
N8	H36	1.007850
N8	C11	1.444365
C9	C11	1.542025
C9	C10	1.533000
C9	H25	1.092076
C10	C12	1.524238
C10	H26	1.096969
C10	C13	1.525705
C11	H28	1.089788
C11	H27	1.088256
C12	H30	1.092543
C12	H31	1.089327
C12	H29	1.090807
C13	H33	1.092437
C13	H32	1.089880
C13	H34	1.090531
C15	C16	1.492796
C16	C17	1.394902
C16	C18	1.393724
C17	H37	1.081671
C17	C21	1.382947
C18	C22	1.386522
C18	H38	1.082458
C19	C22	1.391750
C19	C23	1.497504
C19	C21	1.394686
C20	C24	1.511710
C20	H39	1.090174
C20	H40	1.090526
C21	H41	1.083301
C22	H42	1.082954
C23	H45	1.089979
C23	H44	1.089040
C23	H43	1.091904

Solvation input


CPCM Dielectric	-0.04476151Eh
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	-1257.31085635	Eh
Nuclear Repulsion	2253.33354587	Eh
Electronic Energy	-3510.64440221	Eh
One Electron Energy	-6202.41183608	Eh
Two Electron Energy	2691.76743387	Eh
Potential Energy	-2509.50443756	Eh
Kinetic Energy	1252.19358121	Eh
Virial Ratio	2.00408665
Dispersion correction	-0.023993101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02738	-19.16499	-0.13761
y	27.29982	-25.97290	1.32692
z	6.95764	-5.84896	1.10868
μ [Debye]			4.40900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31085635	Eh
Final Single Point Energy	-1257.33484945
CPCM Dielectric	-0.04476151	Eh
Nuclear Repulsion	2253.33354587	Eh
Dispersion correction	-0.023993101	Eh

Report data

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