terbuthylazine_CONF2_gas

Title:	terbuthylazine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402630
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H16ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
terbuthylazine_CONF2_gas
Cl	-3.528108	1.606786	-0.247800
N	1.312500	1.431355	-0.301161
N	0.227740	-0.538362	0.238858
N	-0.953330	1.454512	-0.260058
N	-0.994878	-2.397787	0.800369
N	-2.143858	-0.498167	0.301702
C	2.696174	0.967204	-0.190635
C	3.003939	0.487898	1.228818
C	2.984082	-0.140764	-1.205198
C	3.568679	2.181075	-0.510140
C	0.180715	0.746497	-0.096344
C	-0.955837	-1.109920	0.433486
C	0.158976	-3.260862	0.881511
C	-2.038937	0.759290	-0.045362
C	0.583839	-3.833357	-0.462985
H	2.410436	-0.385167	1.491239
H	4.058126	0.219185	1.312928
H	2.798169	1.273104	1.957424
H	4.035269	-0.429474	-1.158404
H	2.773598	0.197563	-2.220603
H	2.381886	-1.024984	-1.006762
H	3.379269	2.554587	-1.518563
H	3.395876	2.994702	0.197399
H	4.622983	1.913578	-0.451801
H	1.158717	2.394803	-0.549752
H	0.980833	-2.700455	1.325868
H	-0.084657	-4.066546	1.575420
H	-1.916131	-2.795072	0.868669
H	0.858254	-3.036878	-1.153750
H	1.447088	-4.488986	-0.344609
H	-0.217967	-4.415122	-0.918406

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	1.725358
N2	H25	1.006816
N2	C7	1.463628
N2	C11	1.338625
N3	C12	1.328688
N3	C11	1.328696
N4	C14	1.306893
N4	C11	1.346902
N5	C12	1.339675
N5	H28	1.005588
N5	C13	1.443212
N6	C14	1.308686
N6	C12	1.342759
C7	C8	1.529477
C7	C10	1.528670
C7	C9	1.529648
C8	H18	1.090760
C8	H16	1.087820
C8	H17	1.091142
C9	H21	1.088054
C9	H19	1.091117
C9	H20	1.090787
C10	H24	1.089273
C10	H22	1.091927
C10	H23	1.091999
C13	H26	1.089476
C13	H27	1.090868
C13	C15	1.521818
C15	H29	1.089421
C15	H31	1.090299
C15	H30	1.090441

Total SCF energy

	Value	Units
Total Energy	-1086.67957023	Eh
Nuclear Repulsion	1152.03311337	Eh
Electronic Energy	-2238.71268359	Eh
One Electron Energy	-3772.65633757	Eh
Two Electron Energy	1533.94365397	Eh
Potential Energy	-2169.96799760	Eh
Kinetic Energy	1083.28842737	Eh
Virial Ratio	2.00313042
Dispersion correction	-0.013507615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.18913	-33.62267	1.56647
y	-13.16140	12.28137	-0.88003
z	-0.33553	0.45737	0.12185
μ [Debye]			4.57744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.67957023	Eh
Final Single Point Energy	-1086.69307784
Nuclear Repulsion	1152.03311337	Eh
Dispersion correction	-0.013507615	Eh

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