tolprocarb_CONF73_water

Title:	tolprocarb_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399678
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_CONF73_water
F	-1.037539	-3.553699	-1.889876
F	-0.287672	-3.872298	0.096178
F	-2.418406	-3.774724	-0.247945
O	0.017320	-1.224810	-0.704535
O	0.632206	-1.114790	1.468736
O	0.692918	2.155612	-1.567823
N	2.036363	-0.474414	-0.209275
N	1.261168	2.112966	0.616297
C	2.957534	0.310164	0.594045
C	4.415353	-0.060949	0.286363
C	2.659995	1.808445	0.419158
C	5.376822	0.687145	1.203252
C	4.804388	0.135738	-1.175588
C	0.883536	-0.941277	0.294001
C	0.363693	2.145146	-0.382786
C	-1.077122	2.194035	0.002472
C	-1.988870	2.712230	-0.917268
C	-1.562852	1.690027	1.207283
C	-3.831785	2.254712	0.581294
C	-1.245110	-1.756319	-0.365386
C	-3.340503	2.749942	-0.626539
C	-2.920625	1.719552	1.487063
C	-5.294268	2.315403	0.896066
C	-1.242272	-3.248384	-0.603521
H	2.772108	0.050943	1.637457
H	4.503855	-1.127155	0.515318
H	3.237651	2.378932	1.144388
H	2.959670	2.153854	-0.569209
H	6.383398	0.277849	1.113255
H	5.437729	1.747580	0.956575
H	5.081362	0.604586	2.250251
H	4.774405	1.185368	-1.470287
H	5.823807	-0.215503	-1.340312
H	4.165414	-0.421856	-1.860870
H	2.057478	-0.307906	-1.206203
H	0.930875	2.105826	1.567854
H	-1.641702	3.098382	-1.866454
H	-0.902201	1.239999	1.937368
H	-1.984332	-1.290654	-1.018058
H	-1.525696	-1.552607	0.668675
H	-4.028186	3.165589	-1.353174
H	-3.275696	1.309881	2.424510
H	-5.900948	2.060567	0.027266
H	-5.559146	1.639306	1.707516
H	-5.582437	3.322989	1.202148

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	1.337850
F2	C24	1.337949
F3	C24	1.336697
O4	C20	1.411118
O4	C14	1.351960
O5	C14	1.213786
O6	C15	1.229964
N7	C9	1.452392
N7	H35	1.010958
N7	C14	1.341737
N8	C15	1.343378
N8	C11	1.445100
N8	H36	1.007276
C9	C11	1.537518
C9	C10	1.535457
C9	H25	1.091003
C10	H26	1.094097
C10	C13	1.525560
C10	C12	1.524714
C11	H28	1.089028
C11	H27	1.088623
C12	H30	1.090450
C12	H31	1.091018
C12	H29	1.090329
C13	H34	1.090326
C13	H33	1.090743
C13	H32	1.090628
C15	C16	1.492234
C16	C18	1.393387
C16	C17	1.394895
C17	H37	1.081939
C17	C21	1.383061
C18	C22	1.386613
C18	H38	1.082594
C19	C22	1.391771
C19	C23	1.497205
C19	C21	1.394802
C20	C24	1.510951
C20	H39	1.090538
C20	H40	1.090646
C21	H41	1.083360
C22	H42	1.082919
C23	H43	1.089869
C23	H45	1.091768
C23	H44	1.088907

Solvation input


CPCM Dielectric	-0.04487513Eh
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	-1257.31126703	Eh
Nuclear Repulsion	2243.56824668	Eh
Electronic Energy	-3500.87951371	Eh
One Electron Energy	-6182.85292799	Eh
Two Electron Energy	2681.97341428	Eh
Potential Energy	-2509.51112097	Eh
Kinetic Energy	1252.19985394	Eh
Virial Ratio	2.00408195
Dispersion correction	-0.023841949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.04501	-20.05360	-0.00859
y	30.21280	-28.80663	1.40618
z	8.17527	-6.86842	1.30684
μ [Debye]			4.87949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31126703	Eh
Final Single Point Energy	-1257.33510898
CPCM Dielectric	-0.04487513	Eh
Nuclear Repulsion	2243.56824668	Eh
Dispersion correction	-0.023841949	Eh

Report data

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