ametryn_CONF9_octanol

Title:	ametryn_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402990
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_CONF9_octanol
S	-0.100106	3.513269	-0.193579
N	-2.076881	-0.909396	0.106985
N	2.479659	-0.693635	-0.369910
N	0.211363	-0.866221	-0.105471
N	-1.067722	1.126350	-0.042515
N	1.280391	1.244381	-0.272466
C	-2.196711	-2.355025	0.161468
C	-3.179580	-2.832968	-0.897840
C	-2.608629	-2.808132	1.555989
C	-0.945290	-0.211222	-0.016981
C	1.289222	-0.101857	-0.241954
C	2.700869	-2.122251	-0.329169
C	0.078800	1.770050	-0.168013
C	2.785881	-2.689612	1.077899
C	1.601068	4.086704	-0.346992
H	-1.211657	-2.761721	-0.063281
H	-2.924435	-0.366457	0.184947
H	-4.177691	-2.422177	-0.727941
H	-2.858031	-2.538385	-1.897497
H	-3.263284	-3.920275	-0.880076
H	-3.584708	-2.402288	1.831245
H	-1.885603	-2.487453	2.306994
H	-2.676988	-3.896041	1.602345
H	1.908983	-2.621106	-0.887623
H	3.630871	-2.314579	-0.864033
H	3.279901	-0.083537	-0.416492
H	3.591361	-2.222581	1.646067
H	1.853836	-2.543304	1.624018
H	2.984345	-3.761796	1.039020
H	2.063602	3.734154	-1.266034
H	2.204228	3.789010	0.507687
H	1.551396	5.174685	-0.376238

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	1.752562
S1	C15	1.801765
N2	C10	1.335407
N2	C7	1.451610
N2	H17	1.009559
N3	H26	1.007361
N3	C11	1.335558
N3	C12	1.446215
N4	C11	1.328405
N4	C10	1.332179
N5	C10	1.343406
N5	C13	1.320838
N6	C11	1.346613
N6	C13	1.315697
C7	H16	1.089149
C7	C9	1.523047
C7	C8	1.522036
C8	H19	1.090636
C8	H18	1.092630
C8	H20	1.090669
C9	H21	1.092339
C9	H22	1.090692
C9	H23	1.091040
C12	H25	1.089942
C12	H24	1.089867
C12	C14	1.519528
C14	H29	1.091090
C14	H27	1.090748
C14	H28	1.090119
C15	H31	1.087612
C15	H30	1.087597
C15	H32	1.089507

Solvation input


CPCM Dielectric	-0.02056953Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1025.29936811	Eh
Nuclear Repulsion	1134.51753015	Eh
Electronic Energy	-2159.81689825	Eh
One Electron Energy	-3654.04344154	Eh
Two Electron Energy	1494.22654329	Eh
Potential Energy	-2047.10832274	Eh
Kinetic Energy	1021.80895463	Eh
Virial Ratio	2.00341592
Dispersion correction	-0.011785497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24156	0.65255	0.89411
y	-20.56140	19.10846	-1.45294
z	3.35672	-3.36308	-0.00636
μ [Debye]			4.33637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.29936811	Eh
Final Single Point Energy	-1025.3111536
CPCM Dielectric	-0.02056953	Eh
Nuclear Repulsion	1134.51753015	Eh
Dispersion correction	-0.011785497	Eh

Report data

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