terbuthylazine_CONF3_gas

Title:	terbuthylazine_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402629
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_CONF3_gas
Cl	-3.359037	0.901341	-0.549260
N	1.395255	1.707552	-0.091845
N	0.697193	-0.474909	0.215164
N	-0.822697	1.274243	-0.278829
N	-0.123391	-2.578362	0.521524
N	-1.622809	-0.923281	0.004376
C	2.835527	1.505941	0.068899
C	3.470246	2.888666	-0.074262
C	3.160019	0.949212	1.455849
C	3.380959	0.584134	-1.023479
C	0.417439	0.794672	-0.044333
C	-0.356244	-1.291007	0.235971
C	-1.132779	-3.612909	0.507101
C	-1.751064	0.359940	-0.236069
C	-1.436406	-4.141141	-0.886578
H	3.265023	3.324251	-1.054592
H	3.106255	3.576454	0.691613
H	4.551811	2.818917	0.034042
H	2.776591	1.607091	2.236872
H	4.241029	0.871842	1.582570
H	2.729818	-0.039166	1.599341
H	4.464235	0.491172	-0.932139
H	2.948638	-0.411787	-0.953610
H	3.161202	0.985217	-2.013938
H	1.070252	2.635081	-0.309947
H	-0.778032	-4.418440	1.151695
H	-2.040282	-3.218542	0.962035
H	0.843418	-2.830735	0.631523
H	-1.828627	-3.346775	-1.520115
H	-0.544361	-4.551845	-1.360501
H	-2.184873	-4.932678	-0.838671

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	1.725335
N2	C7	1.463171
N2	H25	1.006730
N2	C11	1.338556
N3	C11	1.325684
N3	C12	1.332733
N4	C11	1.350153
N4	C14	1.303704
N5	H28	1.005242
N5	C12	1.339046
N5	C13	1.445462
N6	C12	1.339047
N6	C14	1.311838
C7	C8	1.528166
C7	C9	1.529337
C7	C10	1.529874
C8	H17	1.091836
C8	H18	1.089210
C8	H16	1.092199
C9	H20	1.091159
C9	H21	1.087453
C9	H19	1.090788
C10	H22	1.091087
C10	H24	1.090949
C10	H23	1.087953
C13	H26	1.090975
C13	H27	1.089060
C13	C15	1.521039
C15	H31	1.090426
C15	H30	1.090424
C15	H29	1.089139

Total SCF energy

	Value	Units
Total Energy	-1086.67972270	Eh
Nuclear Repulsion	1141.22142659	Eh
Electronic Energy	-2227.90114929	Eh
One Electron Energy	-3751.15618228	Eh
Two Electron Energy	1523.25503299	Eh
Potential Energy	-2169.97166506	Eh
Kinetic Energy	1083.29194236	Eh
Virial Ratio	2.00312730
Dispersion correction	-0.012619271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.49291	-26.99409	1.49883
y	-7.41721	6.83164	-0.58558
z	1.50636	-1.30460	0.20175
μ [Debye]			4.12217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.6797227	Eh
Final Single Point Energy	-1086.69234197
Nuclear Repulsion	1141.22142659	Eh
Dispersion correction	-0.012619271	Eh

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