tolprocarb_CONF403_water

Title:	tolprocarb_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399701
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_CONF403_water
F	-0.129628	-4.601157	-0.739664
F	0.188608	-3.651666	1.161669
F	-1.758424	-4.442708	0.663336
O	0.047273	-1.821507	-0.925378
O	0.200034	-0.524975	0.923989
O	0.953494	3.042277	1.058983
N	1.837085	-0.560538	-0.660869
N	0.990111	2.110936	-0.992025
C	2.667366	0.509641	-0.141180
C	4.141148	0.086774	-0.142071
C	2.399548	1.785208	-0.949096
C	4.341814	-1.146767	0.732090
C	5.042221	1.219507	0.339929
C	0.669941	-0.923476	-0.123744
C	0.349885	2.617266	0.075634
C	-1.140667	2.616665	0.034374
C	-1.881885	2.553725	-1.143626
C	-1.823599	2.666195	1.248560
C	-3.953205	2.549884	0.109072
C	-1.103313	-2.471507	-0.431141
C	-3.267284	2.524008	-1.102482
C	-3.205701	2.627906	1.283205
C	-5.447526	2.471907	0.157520
C	-0.697261	-3.798892	0.168067
H	2.373645	0.682308	0.895919
H	4.424039	-0.163380	-1.172044
H	2.949747	2.627295	-0.534378
H	2.742328	1.651169	-1.976274
H	5.388678	-1.453033	0.730220
H	4.061158	-0.938088	1.767228
H	3.751909	-1.998058	0.392940
H	4.721444	1.588793	1.316699
H	6.069134	0.867518	0.443600
H	5.062426	2.064887	-0.347364
H	2.111230	-0.972073	-1.542450
H	0.442899	1.628518	-1.688203
H	-1.397681	2.546248	-2.112239
H	-1.273473	2.723629	2.177975
H	-1.769142	-2.648155	-1.276478
H	-1.639590	-1.877641	0.309815
H	-3.823353	2.483618	-2.030986
H	-3.713396	2.657955	2.239626
H	-5.897038	2.762020	-0.791073
H	-5.773094	1.452590	0.374792
H	-5.856297	3.111399	0.939608

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	1.337839
F2	C24	1.339285
F3	C24	1.336360
O4	C20	1.410893
O4	C14	1.355283
O5	C14	1.215467
O6	C15	1.229615
N7	C14	1.335085
N7	C9	1.450767
N7	H35	1.010793
N8	C11	1.447223
N8	H36	1.008381
N8	C15	1.343933
C9	C10	1.533248
C9	H25	1.091632
C9	C11	1.533469
C10	H26	1.097018
C10	C12	1.525139
C10	C13	1.525562
C11	H27	1.088035
C11	H28	1.091128
C12	H30	1.092623
C12	H29	1.090746
C12	H31	1.089820
C13	H33	1.090502
C13	H34	1.089701
C13	H32	1.092405
C15	C16	1.491123
C16	C17	1.393216
C16	C18	1.393950
C17	C21	1.386328
C17	H37	1.082922
C18	H38	1.081550
C18	C22	1.383066
C19	C21	1.392487
C19	C22	1.394072
C19	C23	1.497138
C20	H39	1.090471
C20	H40	1.090544
C20	C24	1.511912
C21	H41	1.083035
C22	H42	1.083235
C23	H44	1.091883
C23	H45	1.089819
C23	H43	1.089062

Solvation input


CPCM Dielectric	-0.05733699Eh
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	-1257.31128202	Eh
Nuclear Repulsion	2209.74922693	Eh
Electronic Energy	-3467.06050895	Eh
One Electron Energy	-6115.75586993	Eh
Two Electron Energy	2648.69536098	Eh
Potential Energy	-2509.50682882	Eh
Kinetic Energy	1252.19554680	Eh
Virial Ratio	2.00408541
Dispersion correction	-0.022054175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53454	-13.94112	-0.40658
y	29.34657	-29.89420	-0.54763
z	-3.44571	0.05329	-3.39242
μ [Debye]			8.79540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31128202	Eh
Final Single Point Energy	-1257.33333619
CPCM Dielectric	-0.05733699	Eh
Nuclear Repulsion	2209.74922693	Eh
Dispersion correction	-0.022054175	Eh

Report data

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