Diflovidazin_CONF2_water

Title:	Diflovidazin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343106
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF2N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Diflovidazin_CONF2_water
Cl	-2.959614	1.422276	1.868586
F	2.914921	-1.542270	1.841829
F	2.669681	1.509001	-1.700242
N	0.520076	0.923730	-0.052530
N	0.753636	-1.408264	0.048658
N	-0.766400	0.795815	-0.077332
N	-0.536261	-1.532806	0.071750
C	2.718237	-0.023449	0.068746
C	-2.737131	-0.591138	0.040341
C	1.261332	-0.180127	0.026220
C	-1.278156	-0.429532	0.027186
C	3.510148	-0.716556	0.980408
C	3.384645	0.845704	-0.791504
C	-3.585643	0.211828	0.804636
C	-3.304949	-1.600655	-0.737705
C	4.877429	-0.557892	1.054280
C	4.750532	1.026146	-0.763003
C	5.490663	0.318677	0.172102
C	-4.958241	0.024123	0.779043
C	-4.674742	-1.791361	-0.771105
C	-5.501042	-0.974941	-0.013137
H	-2.661137	-2.233100	-1.334268
H	5.448500	-1.106297	1.790999
H	5.223677	1.703498	-1.460989
H	6.562727	0.451859	0.213175
H	-5.600234	0.651176	1.382223
H	-5.094316	-2.573917	-1.387999
H	-6.573397	-1.113651	-0.030454

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.728897
F2	C12	1.333471
F3	C13	1.333020
N4	C10	1.331977
N4	N6	1.293058
N5	C10	1.329127
N5	N7	1.296101
N6	C11	1.332026
N7	C11	1.330266
C8	C13	1.392680
C8	C10	1.465922
C8	C12	1.392353
C9	C14	1.396021
C9	C11	1.467957
C9	C15	1.395313
C12	C16	1.378437
C13	C17	1.378049
C14	C19	1.385609
C15	C20	1.383408
C15	H22	1.081835
C16	H23	1.081492
C16	C18	1.386603
C17	C18	1.386625
C17	H24	1.081599
C18	H25	1.081085
C19	H26	1.081285
C19	C21	1.385753
C20	H27	1.081200
C20	C21	1.387022
C21	H28	1.081428

Solvation input


CPCM Dielectric	-0.02359853Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1416.60775848	Eh
Nuclear Repulsion	1665.03142410	Eh
Electronic Energy	-3081.63918258	Eh
One Electron Energy	-5249.08984023	Eh
Two Electron Energy	2167.45065765	Eh
Potential Energy	-2828.91889020	Eh
Kinetic Energy	1412.31113172	Eh
Virial Ratio	2.00304227
Dispersion correction	-0.011524801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.70166	4.05719	0.35553
y	-5.56713	5.08758	-0.47956
z	-4.28985	3.89195	-0.39790
μ [Debye]			1.82355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1416.60775848	Eh
Final Single Point Energy	-1416.61928328
CPCM Dielectric	-0.02359853	Eh
Nuclear Repulsion	1665.0314241	Eh
Dispersion correction	-0.011524801	Eh

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