ametryn_CONF15_water

Title:	ametryn_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402988
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_CONF15_water
S	0.576153	2.751477	0.446232
N	-1.925279	-1.423122	-0.516254
N	2.623436	-1.544571	-0.601546
N	0.347602	-1.520634	-0.533092
N	-0.770327	0.514422	-0.049207
N	1.592883	0.447866	-0.093753
C	-3.235381	-0.879343	-0.196731
C	-3.573777	-1.072033	1.276696
C	-4.273336	-1.532713	-1.095344
C	-0.755389	-0.795606	-0.354387
C	1.494960	-0.854661	-0.396534
C	3.958173	-1.042775	-0.351643
C	0.426133	1.051321	0.058205
C	4.372990	-1.096876	1.108470
C	-1.132722	3.305846	0.562455
H	-3.209358	0.187535	-0.415365
H	-1.870686	-2.420988	-0.658778
H	-2.826981	-0.606667	1.921134
H	-4.541050	-0.625679	1.510779
H	-3.624769	-2.133321	1.528853
H	-4.060774	-1.351409	-2.148880
H	-5.263773	-1.133214	-0.879721
H	-4.310809	-2.612444	-0.936020
H	4.639913	-1.644166	-0.951782
H	4.031250	-0.024198	-0.728382
H	2.515039	-2.537211	-0.735522
H	5.388571	-0.716519	1.224013
H	3.716638	-0.491353	1.733294
H	4.355389	-2.119201	1.487432
H	-1.667267	2.806002	1.365499
H	-1.664215	3.173562	-0.375783
H	-1.086437	4.370072	0.786580

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	1.750315
S1	C15	1.800302
N2	C7	1.454014
N2	H17	1.009470
N2	C10	1.337393
N3	C11	1.338456
N3	H26	1.007489
N3	C12	1.447679
N4	C11	1.333641
N4	C10	1.331987
N5	C13	1.315794
N5	C10	1.345188
N6	C11	1.340836
N6	C13	1.322329
C7	H16	1.089361
C7	C8	1.524017
C7	C9	1.520443
C8	H20	1.092024
C8	H18	1.090674
C8	H19	1.090708
C9	H21	1.089950
C9	H22	1.089522
C9	H23	1.092066
C12	C14	1.518858
C12	H24	1.089315
C12	H25	1.088472
C14	H29	1.090445
C14	H28	1.089890
C14	H27	1.090608
C15	H32	1.088555
C15	H31	1.086404
C15	H30	1.086491

Solvation input


CPCM Dielectric	-0.02321669Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1025.28929401	Eh
Nuclear Repulsion	1136.27770548	Eh
Electronic Energy	-2161.56699949	Eh
One Electron Energy	-3657.67920449	Eh
Two Electron Energy	1496.11220500	Eh
Potential Energy	-2047.09529094	Eh
Kinetic Energy	1021.80599693	Eh
Virial Ratio	2.00340896
Dispersion correction	-0.011907861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07053	8.12608	-0.94445
y	-7.19979	6.06297	-1.13681
z	3.45462	-3.44246	0.01216
μ [Debye]			3.75678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.28929401	Eh
Final Single Point Energy	-1025.30120187
CPCM Dielectric	-0.02321669	Eh
Nuclear Repulsion	1136.27770548	Eh
Dispersion correction	-0.011907861	Eh

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