terbuthylazine_CONF1_water

Title:	terbuthylazine_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402624
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_CONF1_water
Cl	-3.524311	1.605928	-0.194192
N	1.321667	1.486925	-0.098367
N	0.242290	-0.535033	0.187571
N	-0.949187	1.488950	-0.131385
N	-0.964291	-2.460341	0.514699
N	-2.130044	-0.530627	0.172446
C	2.711826	1.020791	-0.015923
C	3.574675	2.267407	-0.194971
C	3.009721	0.400791	1.348550
C	3.029346	0.027243	-1.132808
C	0.198068	0.777524	-0.008026
C	-0.932760	-1.147897	0.278967
C	0.190986	-3.331940	0.479136
C	-2.022585	0.755121	-0.030418
C	0.474451	-3.887487	-0.906114
H	3.376921	3.004959	0.585434
H	4.629889	2.001984	-0.141681
H	3.398714	2.740484	-1.163176
H	4.070911	0.157078	1.417240
H	2.447433	-0.517181	1.510078
H	2.775345	1.095346	2.156637
H	4.090788	-0.223938	-1.111326
H	2.466487	-0.898807	-1.025090
H	2.808591	0.453156	-2.112716
H	1.183839	2.475127	-0.247166
H	1.053728	-2.785405	0.854329
H	0.007885	-4.148463	1.177275
H	-1.874957	-2.892662	0.490470
H	0.676846	-3.089547	-1.621642
H	1.344225	-4.544454	-0.878531
H	-0.370849	-4.469029	-1.276614

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	1.733746
N2	H25	1.008802
N2	C7	1.468543
N2	C11	1.331873
N3	C11	1.327788
N3	C12	1.328419
N4	C11	1.355558
N4	C14	1.304179
N5	C12	1.333819
N5	C13	1.447624
N5	H28	1.008366
N6	C12	1.351243
N6	C14	1.306082
C7	C8	1.526636
C7	C9	1.528047
C7	C10	1.528198
C8	H17	1.089388
C8	H18	1.091872
C8	H16	1.091843
C9	H19	1.090981
C9	H20	1.088546
C9	H21	1.091029
C10	H24	1.091034
C10	H22	1.090969
C10	H23	1.089028
C13	H27	1.089786
C13	H26	1.088023
C13	C15	1.519178
C15	H29	1.090712
C15	H31	1.090868
C15	H30	1.090355

Solvation input


CPCM Dielectric	-0.02186878Eh
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	-1086.69464824	Eh
Nuclear Repulsion	1148.80614125	Eh
Electronic Energy	-2235.50078949	Eh
One Electron Energy	-3766.56742961	Eh
Two Electron Energy	1531.06664011	Eh
Potential Energy	-2169.95399503	Eh
Kinetic Energy	1083.25934678	Eh
Virial Ratio	2.00317126
Dispersion correction	-0.013330945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.08230	-32.82493	2.25737
y	-13.08249	11.85710	-1.22539
z	-0.95133	1.01429	0.06296
μ [Debye]			6.53063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.69464824	Eh
Final Single Point Energy	-1086.70797919
CPCM Dielectric	-0.02186878	Eh
Nuclear Repulsion	1148.80614125	Eh
Dispersion correction	-0.013330945	Eh

Report data

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