ametryn_CONF6_gas

Title:	ametryn_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299038
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17N5S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

32
ametryn_CONF6_gas
S	0.558347	3.482836	-0.351172
N	-1.933495	-0.688405	0.507989
N	2.483651	-0.962212	-0.679851
N	0.272207	-0.890726	-0.080151
N	-0.772726	1.230687	0.098784
N	1.509661	1.088340	-0.492599
C	-2.159641	-2.119522	0.556720
C	-2.371610	-2.708950	-0.833996
C	-3.341226	-2.400264	1.473259
C	-0.774165	-0.109161	0.161125
C	1.387044	-0.239502	-0.404243
C	2.565257	-2.397023	-0.550086
C	0.395527	1.746990	-0.229875
C	2.772601	-2.869398	0.881891
C	-1.106862	4.035161	0.062601
H	-1.264563	-2.571641	0.988506
H	-2.715180	-0.064384	0.617691
H	-2.495571	-3.791565	-0.779979
H	-3.264533	-2.292657	-1.304423
H	-1.516834	-2.500128	-1.475678
H	-3.511238	-3.473159	1.556594
H	-4.261037	-1.956546	1.084507
H	-3.169789	-2.008309	2.475848
H	1.654244	-2.835552	-0.956709
H	3.387581	-2.734451	-1.182724
H	3.316797	-0.428698	-0.857365
H	3.692650	-2.465748	1.305216
H	1.940705	-2.556709	1.511375
H	2.835724	-3.957457	0.921104
H	-1.087126	5.122459	0.013159
H	-1.389183	3.727011	1.065784
H	-1.837641	3.657831	-0.647844

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	C15	1.802552
S1	C13	1.747680
N2	C7	1.449694
N2	C10	1.341598
N2	H17	1.006215
N3	C12	1.442976
N3	C11	1.341945
N3	H26	1.005127
N4	C11	1.331161
N4	C10	1.328139
N5	C10	1.341298
N5	C13	1.318863
N6	C11	1.336415
N6	C13	1.320658
C7	C8	1.525270
C7	C9	1.521513
C7	H16	1.091795
C8	H19	1.091748
C8	H18	1.091027
C8	H20	1.089038
C9	H22	1.092733
C9	H23	1.090048
C9	H21	1.089473
C12	C14	1.522067
C12	H25	1.091011
C12	H24	1.089768
C14	H29	1.090594
C14	H27	1.090242
C14	H28	1.089071
C15	H30	1.088600
C15	H32	1.086806
C15	H31	1.086756

Total SCF energy

	Value	Units
Total Energy	-1025.27441242	Eh
Nuclear Repulsion	1141.99504012	Eh
Electronic Energy	-2167.26945254	Eh
One Electron Energy	-3668.36244537	Eh
Two Electron Energy	1501.09299283	Eh
Potential Energy	-2047.12591424	Eh
Kinetic Energy	1021.85150181	Eh
Virial Ratio	2.00334971
Dispersion correction	-0.012109371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.97830	8.37707	-0.60123
y	-20.09586	19.02360	-1.07226
z	4.25002	-4.00579	0.24422
μ [Debye]			3.18573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.27441242	Eh
Nuclear Repulsion	1141.99504012	Eh
Dispersion correction	-0.012109371	Eh

Report data

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