pyridachlometyl_CONF3_gas

Title:	pyridachlometyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396677
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H11ClF2N2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
pyridachlometyl_CONF3_gas
Cl	3.339726	-0.722896	0.444146
F	0.100093	0.838115	2.365876
F	1.449385	1.004983	-2.086384
N	0.594656	-3.331355	-0.062973
N	1.742988	-2.728011	0.129648
C	-0.529658	-1.231013	-0.146734
C	0.674667	-0.592963	0.055838
C	-1.780912	-0.460384	-0.320624
C	0.770263	0.875690	0.136263
C	-0.520618	-2.635727	-0.200873
C	1.790749	-1.423963	0.186349
C	-2.115031	0.049076	-1.570912
C	-2.627220	-0.235627	0.759577
C	0.468916	1.556297	1.304282
C	1.155579	1.641347	-0.952069
C	-1.773360	-3.418322	-0.430208
C	0.535380	2.931075	1.404592
C	1.232850	3.018012	-0.904758
C	-3.285219	0.772977	-1.739162
C	-3.794862	0.492159	0.589595
C	0.919918	3.654528	0.286573
C	-4.126073	0.996722	-0.659172
H	-1.454764	-0.120392	-2.412367
H	-2.368071	-0.626304	1.735294
H	-1.543845	-4.480668	-0.450797
H	-2.509262	-3.233498	0.353214
H	-2.244588	-3.141258	-1.374107
H	0.291152	3.419292	2.337497
H	1.534193	3.575120	-1.780631
H	-3.538195	1.165774	-2.715018
H	-4.445852	0.667673	1.435740
H	0.976513	4.732631	0.344314
H	-5.037618	1.564616	-0.790123

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	C11	1.719676
F2	C14	1.333716
F3	C15	1.333399
N4	C10	1.321647
N4	N5	1.311409
N5	C11	1.306154
C6	C10	1.405786
C6	C8	1.479778
C6	C7	1.377876
C7	C9	1.473957
C7	C11	1.397581
C8	C13	1.390535
C8	C12	1.390829
C9	C14	1.385029
C9	C15	1.385340
C10	C16	1.494795
C12	H23	1.082921
C12	C19	1.386247
C13	H24	1.082502
C13	C20	1.386346
C14	C17	1.380034
C15	C18	1.379643
C16	H25	1.087051
C16	H27	1.090764
C16	H26	1.090624
C17	C21	1.386081
C17	H28	1.080886
C18	C21	1.386488
C18	H29	1.080893
C19	H30	1.081934
C19	C22	1.386894
C20	C22	1.386976
C20	H31	1.081922
C21	H32	1.081130
C22	H33	1.081927

Total SCF energy

	Value	Units
Total Energy	-1423.87810022	Eh
Nuclear Repulsion	1930.21740031	Eh
Electronic Energy	-3354.09550053	Eh
One Electron Energy	-5786.09982680	Eh
Two Electron Energy	2432.00432627	Eh
Potential Energy	-2843.30399287	Eh
Kinetic Energy	1419.42589265	Eh
Virial Ratio	2.00313663
Dispersion correction	-0.018444143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.07566	23.44064	-1.63502
y	2.53421	-0.64551	1.88869
z	-3.79103	3.62488	-0.16616
μ [Debye]			6.36367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1423.87810022	Eh
Final Single Point Energy	-1423.89654437
Nuclear Repulsion	1930.21740031	Eh
Dispersion correction	-0.018444143	Eh

Report data

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