pyridachlometyl_CONF1_gas

Title:	pyridachlometyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396679
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_CONF1_gas
Cl	3.346796	-0.716753	0.383364
F	-0.018070	0.825400	2.346736
F	1.549085	1.023585	-2.034286
N	0.593281	-3.332272	-0.013078
N	1.745051	-2.725539	0.138392
C	-0.540927	-1.235735	-0.088702
C	0.670167	-0.593246	0.068441
C	-1.794840	-0.467688	-0.241469
C	0.767210	0.875186	0.154667
C	-0.528607	-2.642084	-0.124647
C	1.791280	-1.420549	0.175845
C	-2.020382	0.269201	-1.400244
C	-2.755603	-0.467670	0.764155
C	0.409065	1.548344	1.311934
C	1.212970	1.649061	-0.904802
C	-1.777903	-3.442595	-0.314568
C	0.480106	2.921697	1.428284
C	1.299643	3.024193	-0.839598
C	-3.194204	0.989188	-1.554177
C	-3.927540	0.256148	0.610081
C	0.929777	3.652290	0.340070
C	-4.150165	0.983875	-0.549434
H	-1.276004	0.272149	-2.186681
H	-2.580377	-1.026078	1.674985
H	-2.435450	-3.376145	0.553069
H	-2.350594	-3.089147	-1.172321
H	-1.519366	-4.487774	-0.465090
H	0.190571	3.403238	2.351644
H	1.651019	3.587001	-1.692873
H	-3.360753	1.555914	-2.460525
H	-4.667006	0.254673	1.399832
H	0.992806	4.729161	0.411794
H	-5.066002	1.547283	-0.668984

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	1.719890
F2	C14	1.332632
F3	C15	1.334139
N4	C10	1.321908
N4	N5	1.310589
N5	C11	1.306346
C6	C10	1.406862
C6	C8	1.478354
C6	C7	1.379940
C7	C9	1.474159
C7	C11	1.397448
C8	C13	1.390807
C8	C12	1.391630
C9	C14	1.385885
C9	C15	1.385662
C10	C16	1.495870
C12	C19	1.385617
C12	H23	1.082862
C13	H24	1.082652
C13	C20	1.386033
C14	C17	1.380102
C15	C18	1.379403
C16	H27	1.087151
C16	H26	1.090248
C16	H25	1.090678
C17	C21	1.385706
C17	H28	1.080882
C18	C21	1.386695
C18	H29	1.080877
C19	H30	1.081843
C19	C22	1.386866
C20	H31	1.081905
C20	C22	1.386948
C21	H32	1.081096
C22	H33	1.081886

Total SCF energy

	Value	Units
Total Energy	-1423.87803467	Eh
Nuclear Repulsion	1931.44406070	Eh
Electronic Energy	-3355.32209537	Eh
One Electron Energy	-5788.54007721	Eh
Two Electron Energy	2433.21798184	Eh
Potential Energy	-2843.30010838	Eh
Kinetic Energy	1419.42207371	Eh
Virial Ratio	2.00313928
Dispersion correction	-0.018407466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.10607	23.46179	-1.64429
y	2.39722	-0.51407	1.88315
z	-3.03233	2.92950	-0.10283
μ [Debye]			6.35984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1423.87803467	Eh
Final Single Point Energy	-1423.89644213
Nuclear Repulsion	1931.4440607	Eh
Dispersion correction	-0.018407466	Eh

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