terbuthylazine_CONF2_water

Title:	terbuthylazine_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402623
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_water
Cl	-3.519896	1.590233	-0.276331
N	1.324862	1.458724	-0.293968
N	0.251012	-0.522756	0.223122
N	-0.943589	1.464616	-0.272131
N	-0.958799	-2.391858	0.793887
N	-2.121617	-0.503826	0.275067
C	2.720831	1.018454	-0.171848
C	3.032613	0.538525	1.244710
C	3.047179	-0.075429	-1.187466
C	3.566847	2.252926	-0.476240
C	0.204874	0.763413	-0.104003
C	-0.923727	-1.114024	0.414642
C	0.184823	-3.277827	0.838176
C	-2.015908	0.751943	-0.066651
C	0.398333	-4.033874	-0.462020
H	2.489725	-0.370568	1.497198
H	4.098392	0.323198	1.332373
H	2.786357	1.302501	1.983409
H	4.111903	-0.309225	-1.147745
H	2.816158	0.248550	-2.203205
H	2.498239	-0.993922	-0.986677
H	3.377137	2.628070	-1.483774
H	3.365120	3.059325	0.231654
H	4.625684	2.006779	-0.406628
H	1.178061	2.427761	-0.532811
H	1.067861	-2.694688	1.090162
H	0.026466	-3.980478	1.655824
H	-1.874267	-2.812388	0.840661
H	0.582705	-3.351621	-1.292467
H	1.257616	-4.699237	-0.375044
H	-0.471555	-4.643114	-0.710499

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	1.734553
N2	H25	1.008776
N2	C7	1.468836
N2	C11	1.331885
N3	C12	1.329018
N3	C11	1.327919
N4	C14	1.303838
N4	C11	1.356068
N5	C12	1.333385
N5	C13	1.447333
N5	H28	1.008521
N6	C14	1.305719
N6	C12	1.351578
C7	C8	1.527801
C7	C10	1.527193
C7	C9	1.527928
C8	H18	1.090861
C8	H16	1.088544
C8	H17	1.090842
C9	H21	1.088706
C9	H19	1.090814
C9	H20	1.090898
C10	H24	1.089298
C10	H22	1.091718
C10	H23	1.091827
C13	H27	1.089653
C13	H26	1.087798
C13	C15	1.519113
C15	H29	1.090461
C15	H31	1.090697
C15	H30	1.090248

Solvation input


CPCM Dielectric	-0.02192013Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.69466184	Eh
Nuclear Repulsion	1146.97556411	Eh
Electronic Energy	-2233.67022595	Eh
One Electron Energy	-3762.91096220	Eh
Two Electron Energy	1529.24073626	Eh
Potential Energy	-2169.95185318	Eh
Kinetic Energy	1083.25719135	Eh
Virial Ratio	2.00317327
Dispersion correction	-0.013214420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.92188	-32.66569	2.25619
y	-13.22393	12.00792	-1.21601
z	-0.11395	0.29088	0.17692
μ [Debye]			6.53018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.69466184	Eh
Final Single Point Energy	-1086.70787626
CPCM Dielectric	-0.02192013	Eh
Nuclear Repulsion	1146.97556411	Eh
Dispersion correction	-0.013214420	Eh

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