ametryn_CONF3_gas

Title:	ametryn_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402999
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
ametryn_CONF3_gas
S	-0.006999	2.786829	0.233366
N	-1.995479	-1.652444	-0.167774
N	2.534869	-1.391879	-0.513305
N	0.269813	-1.556933	-0.337247
N	-0.997657	0.413532	0.014143
N	1.354928	0.542706	-0.149961
C	-3.345071	-1.172085	0.043861
C	-3.904553	-1.706984	1.357512
C	-4.231086	-1.540411	-1.140279
C	-0.880572	-0.906145	-0.161918
C	1.350889	-0.786297	-0.324699
C	3.814014	-0.730923	-0.409211
C	0.152895	1.060376	0.005461
C	4.306194	-0.578574	1.023153
C	1.711207	3.325310	0.158695
H	-3.273791	-0.087112	0.107723
H	-1.847375	-2.641179	-0.288878
H	-3.278130	-1.409115	2.197722
H	-4.910766	-1.325586	1.534432
H	-3.964522	-2.797826	1.348699
H	-3.837363	-1.125041	-2.067256
H	-5.241537	-1.155624	-0.999665
H	-4.307918	-2.623827	-1.259571
H	4.529485	-1.310140	-0.995020
H	3.737279	0.247207	-0.881739
H	2.501710	-2.395150	-0.565497
H	3.611720	0.026817	1.604462
H	4.409490	-1.546693	1.514401
H	5.280450	-0.088738	1.043488
H	2.156707	3.097787	-0.806173
H	2.305474	2.867266	0.945102
H	1.698109	4.404471	0.301775

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.748756
S1	C15	1.802157
N2	C7	1.448079
N2	H17	1.007074
N2	C10	1.341646
N3	C12	1.443576
N3	H26	1.005175
N3	C11	1.343172
N4	C11	1.327691
N4	C10	1.333286
N5	C13	1.319944
N5	C10	1.336508
N6	C11	1.340447
N6	C13	1.317961
C7	H16	1.089186
C7	C9	1.524098
C7	C8	1.524735
C8	H20	1.092525
C8	H18	1.089534
C8	H19	1.090518
C9	H23	1.092668
C9	H21	1.089420
C9	H22	1.090341
C12	C14	1.522208
C12	H24	1.091129
C12	H25	1.088995
C14	H29	1.090655
C14	H28	1.090527
C14	H27	1.089363
C15	H31	1.086919
C15	H32	1.088684
C15	H30	1.086834

Total SCF energy

	Value	Units
Total Energy	-1025.27356049	Eh
Nuclear Repulsion	1135.30914159	Eh
Electronic Energy	-2160.58270208	Eh
One Electron Energy	-3655.07194295	Eh
Two Electron Energy	1494.48924087	Eh
Potential Energy	-2047.12402237	Eh
Kinetic Energy	1021.85046187	Eh
Virial Ratio	2.00334990
Dispersion correction	-0.011938228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63312	1.18611	0.55300
y	-7.04939	6.31186	-0.73752
z	2.50217	-2.53469	-0.03252
μ [Debye]			2.34453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.27356049	Eh
Final Single Point Energy	-1025.28549872
Nuclear Repulsion	1135.30914159	Eh
Dispersion correction	-0.011938228	Eh

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