tolprocarb_CONF78_water

Title:	tolprocarb_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399674
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_CONF78_water
F	-2.416576	-3.803760	0.168653
F	-0.892255	-3.863912	-1.358657
F	-0.328049	-3.788184	0.711615
O	0.022383	-1.338142	-0.624908
O	0.596654	-0.944729	1.526776
O	0.641572	1.935951	-1.831249
N	2.035290	-0.530195	-0.194400
N	1.251378	2.139631	0.335710
C	2.944267	0.346731	0.522107
C	4.406387	-0.056271	0.288601
C	2.646008	1.808408	0.154127
C	5.343538	0.726155	1.201002
C	4.851413	0.059332	-1.165777
C	0.872407	-0.927503	0.344411
C	0.337739	2.071789	-0.646609
C	-1.092538	2.201339	-0.243841
C	-1.569762	1.811803	1.005435
C	-2.001846	2.688159	-1.182930
C	-3.826636	2.426715	0.383235
C	-1.247318	-1.817927	-0.240034
C	-2.918542	1.922216	1.309030
C	-3.343038	2.809419	-0.868228
C	-5.284485	2.538779	0.706718
C	-1.215955	-3.327522	-0.176444
H	2.739698	0.216512	1.585860
H	4.472045	-1.109350	0.578162
H	3.241399	2.473469	0.778414
H	2.920506	2.009550	-0.880101
H	5.028486	0.669063	2.243647
H	6.354800	0.322976	1.141777
H	5.400568	1.779861	0.926442
H	4.886568	1.097079	-1.499843
H	5.855777	-0.349649	-1.282426
H	4.204807	-0.489917	-1.851841
H	2.074338	-0.491002	-1.204023
H	0.935918	2.245368	1.287000
H	-0.909121	1.394932	1.754714
H	-1.657486	2.988662	-2.163790
H	-1.955444	-1.510877	-1.009932
H	-1.583679	-1.411887	0.714479
H	-3.268144	1.606512	2.284203
H	-4.029040	3.206022	-1.607121
H	-5.469227	2.419076	1.773203
H	-5.687562	3.503606	0.398389
H	-5.859841	1.771808	0.184570

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	1.336931
F2	C24	1.337955
F3	C24	1.337623
O4	C20	1.410837
O4	C14	1.353050
O5	C14	1.214217
O6	C15	1.230503
N7	C9	1.452109
N7	H35	1.011138
N7	C14	1.341815
N8	C15	1.343238
N8	C11	1.444879
N8	H36	1.007794
C9	C11	1.536511
C9	C10	1.534513
C9	H25	1.091043
C10	H26	1.094135
C10	C13	1.525329
C10	C12	1.524112
C11	H27	1.089280
C11	H28	1.088777
C12	H31	1.090382
C12	H29	1.090700
C12	H30	1.090281
C13	H34	1.091081
C13	H33	1.090697
C13	H32	1.090759
C15	C16	1.491542
C16	C17	1.392900
C16	C18	1.394892
C17	C21	1.386928
C17	H37	1.082426
C18	H38	1.082115
C18	C22	1.382945
C19	C23	1.497506
C19	C21	1.391492
C19	C22	1.395166
C20	C24	1.511259
C20	H39	1.090167
C20	H40	1.090460
C21	H41	1.082983
C22	H42	1.083446
C23	H44	1.090151
C23	H43	1.088967
C23	H45	1.091750

Solvation input


CPCM Dielectric	-0.04545853Eh
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	-1257.31146469	Eh
Nuclear Repulsion	2240.08412136	Eh
Electronic Energy	-3497.39558605	Eh
One Electron Energy	-6175.94110656	Eh
Two Electron Energy	2678.54552051	Eh
Potential Energy	-2509.51118977	Eh
Kinetic Energy	1252.19972508	Eh
Virial Ratio	2.00408221
Dispersion correction	-0.023693628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92174	-19.86271	0.05903
y	31.31272	-29.78172	1.53100
z	4.37873	-3.32116	1.05757
μ [Debye]			4.73204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31146469	Eh
Final Single Point Energy	-1257.33515832
CPCM Dielectric	-0.04545853	Eh
Nuclear Repulsion	2240.08412136	Eh
Dispersion correction	-0.023693628	Eh

Report data

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