tolprocarb_CONF33_water

Title:	tolprocarb_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399712
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_CONF33_water
F	-1.085940	-3.792530	-0.735491
F	-2.907734	-3.022242	0.123167
F	-1.977630	-2.008838	-1.533918
O	0.253998	-1.476580	-0.059210
O	0.943010	-0.487091	1.840095
O	0.711270	1.835449	-1.924467
N	2.202493	-0.423349	-0.062428
N	1.357040	2.218218	0.206319
C	3.183114	0.546348	0.385640
C	4.570317	0.191899	-0.166109
C	2.762347	1.976662	-0.016829
C	5.005118	-1.201803	0.270007
C	5.613176	1.220257	0.262487
C	1.129593	-0.757387	0.668261
C	0.426184	1.980780	-0.737208
C	-0.987985	1.869425	-0.274652
C	-1.436627	2.318927	0.965211
C	-1.894836	1.225559	-1.115897
C	-3.656155	1.459194	0.524391
C	-0.947732	-1.841128	0.592924
C	-2.752755	2.119938	1.352536
C	-3.203145	1.017803	-0.718146
C	-5.075604	1.232423	0.944170
C	-1.728746	-2.668793	-0.398603
H	3.223557	0.490485	1.476069
H	4.504459	0.209055	-1.261172
H	3.333420	2.697433	0.565868
H	2.992046	2.156861	-1.066239
H	6.000167	-1.427562	-0.115873
H	5.049862	-1.275680	1.359141
H	4.333143	-1.979803	-0.090828
H	6.602337	0.919782	-0.084886
H	5.421391	2.213673	-0.142648
H	5.658906	1.304175	1.350860
H	2.179520	-0.626056	-1.052906
H	1.066061	2.204663	1.171615
H	-0.781518	2.849255	1.644791
H	-1.574091	0.868680	-2.084952
H	-1.539350	-0.965684	0.873771
H	-0.765117	-2.442008	1.486605
H	-3.080054	2.484162	2.318461
H	-3.884245	0.498824	-1.381965
H	-5.760896	1.843114	0.353468
H	-5.369817	0.192751	0.797344
H	-5.229246	1.482971	1.992637

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	1.337714
F2	C24	1.336856
F3	C24	1.336572
O4	C20	1.415037
O4	C14	1.346521
O5	C14	1.216991
O6	C15	1.229626
N7	C9	1.450067
N7	C14	1.340374
N7	H35	1.011269
N8	C15	1.346519
N8	H36	1.008290
N8	C11	1.443271
C9	C11	1.544288
C9	H25	1.092608
C9	C10	1.534403
C10	H26	1.097176
C10	C12	1.523698
C10	C13	1.526031
C11	H28	1.089263
C11	H27	1.088656
C12	H30	1.092553
C12	H29	1.090868
C12	H31	1.089512
C13	H34	1.092561
C13	H33	1.089858
C13	H32	1.090593
C15	C16	1.492056
C16	C17	1.393051
C16	C18	1.394502
C17	C21	1.386294
C17	H37	1.082702
C18	C22	1.383127
C18	H38	1.081345
C19	C22	1.394253
C19	C23	1.497490
C19	C21	1.392314
C20	H39	1.093293
C20	H40	1.092278
C20	C24	1.509350
C21	H41	1.082957
C22	H42	1.083463
C23	H43	1.091557
C23	H45	1.088882
C23	H44	1.090430

Solvation input


CPCM Dielectric	-0.04386665Eh
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	-1257.31054206	Eh
Nuclear Repulsion	2291.05529505	Eh
Electronic Energy	-3548.36583711	Eh
One Electron Energy	-6277.69527280	Eh
Two Electron Energy	2729.32943569	Eh
Potential Energy	-2509.48922657	Eh
Kinetic Energy	1252.17868451	Eh
Virial Ratio	2.00409834
Dispersion correction	-0.025266493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.49930	-25.92400	0.57530
y	21.14994	-20.60647	0.54347
z	9.71250	-8.12274	1.58975
μ [Debye]			4.51386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31054206	Eh
Final Single Point Energy	-1257.33580855
CPCM Dielectric	-0.04386665	Eh
Nuclear Repulsion	2291.05529505	Eh
Dispersion correction	-0.025266493	Eh

Report data

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