flamprop-m_CONF1_water

Title:	flamprop-m_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379394
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF1_water
Cl	-3.491544	1.140582	1.519396
F	-3.094832	2.888816	-0.763551
O	2.321709	-2.097918	0.806905
O	4.821068	0.923798	0.126280
O	3.376146	0.078784	-1.352665
N	1.380676	-0.069893	0.500791
C	2.629580	0.569281	0.896741
C	0.240677	0.707672	0.172513
C	1.368810	-1.427485	0.433834
C	2.453697	2.000191	1.394208
C	0.153448	-2.092701	-0.117424
C	3.627931	0.488576	-0.246378
C	-0.909864	0.580483	0.940378
C	0.264969	1.590824	-0.899716
C	-2.040295	1.306956	0.609176
C	-0.857224	2.340009	-1.211355
C	-0.286590	-1.834899	-1.412236
C	-0.490966	-3.051450	0.657370
C	-2.003313	2.185946	-0.460318
C	-1.376784	-2.524527	-1.920832
C	-1.595795	-3.721198	0.153091
C	-2.039057	-3.460018	-1.136456
H	3.045153	-0.006759	1.727209
H	1.675190	2.036905	2.154919
H	3.378379	2.334493	1.859489
H	2.199070	2.703462	0.603609
H	-0.929966	-0.091271	1.788295
H	1.152162	1.689249	-1.509240
H	-0.847454	3.029699	-2.044900
H	0.226832	-1.109426	-2.030233
H	-0.143755	-3.261091	1.661298
H	-1.711234	-2.328492	-2.930872
H	-2.107148	-4.450961	0.766695
H	-2.898606	-3.986048	-1.530582
H	5.447173	0.875503	-0.613641

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	C15	1.721135
F2	C19	1.333188
O3	C9	1.223388
O4	H35	0.970476
O4	C12	1.323582
O5	C12	1.206315
N6	C8	1.418440
N6	C7	1.457766
N6	C9	1.359294
C7	H23	1.092795
C7	C12	1.519848
C7	C10	1.525094
C8	C14	1.389325
C8	C13	1.389078
C9	C11	1.491141
C10	H26	1.088334
C10	H25	1.087787
C10	H24	1.089083
C11	C17	1.391630
C11	C18	1.390962
C13	C15	1.383955
C13	H27	1.081952
C14	H28	1.080888
C14	C16	1.384816
C15	C19	1.384850
C16	H29	1.081927
C16	C19	1.378881
C17	C20	1.386643
C17	H30	1.082513
C18	C21	1.386905
C18	H31	1.082763
C20	H32	1.081881
C20	C22	1.388883
C21	H33	1.081918
C21	C22	1.388390
C22	H34	1.082066

Solvation input


CPCM Dielectric	-0.04409688Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.15171913	Eh
Nuclear Repulsion	1955.59252505	Eh
Electronic Energy	-3413.74424418	Eh
One Electron Energy	-5885.08589989	Eh
Two Electron Energy	2471.34165571	Eh
Potential Energy	-2911.57392518	Eh
Kinetic Energy	1453.42220605	Eh
Virial Ratio	2.00325405
Dispersion correction	-0.020288694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.57694	-15.33479	0.24215
y	-6.56985	8.25979	1.68994
z	-1.85436	1.86637	0.01201
μ [Debye]			4.33947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15171913	Eh
Final Single Point Energy	-1458.17200783
CPCM Dielectric	-0.04409688	Eh
Nuclear Repulsion	1955.59252505	Eh
Dispersion correction	-0.020288694	Eh

Report data

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