ametryn_CONF4_water

Title:	ametryn_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402986
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_CONF4_water
S	0.913969	3.089516	-0.029377
N	-2.297654	-0.653417	0.090254
N	2.143494	-1.607741	-0.442791
N	-0.072728	-1.184474	-0.159496
N	-0.807095	1.064760	0.018764
N	1.498624	0.590118	-0.206235
C	-2.797676	-2.016846	0.070679
C	-3.698801	-2.235710	-1.136617
C	-3.523818	-2.332407	1.370626
C	-1.023755	-0.269000	-0.019863
C	1.171508	-0.706639	-0.255144
C	3.562760	-1.335295	-0.386722
C	0.458548	1.400353	-0.077126
C	4.166657	-1.606799	0.979711
C	-0.664934	3.941079	0.128506
H	-1.932711	-2.671168	-0.015358
H	-2.979443	0.083958	0.190620
H	-4.562935	-1.568499	-1.109078
H	-3.163153	-2.059233	-2.069728
H	-4.071227	-3.260505	-1.153188
H	-4.376512	-1.666262	1.517699
H	-2.861199	-2.231937	2.230595
H	-3.900936	-3.355487	1.356384
H	4.053326	-1.955630	-1.137342
H	3.729891	-0.302223	-0.677997
H	1.859266	-2.573518	-0.384854
H	4.025471	-2.647589	1.272937
H	5.238673	-1.407819	0.965372
H	3.716487	-0.974434	1.745283
H	-1.174853	3.680496	1.052381
H	-1.314310	3.747091	-0.721109
H	-0.430897	5.004633	0.150251

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	1.800839
S1	C13	1.750131
N2	H17	1.009273
N2	C10	1.335186
N2	C7	1.452358
N3	H26	1.008398
N3	C12	1.446266
N3	C11	1.338638
N4	C11	1.336263
N4	C10	1.327419
N5	C10	1.351795
N5	C13	1.312886
N6	C13	1.324729
N6	C11	1.338273
C7	C9	1.522079
C7	H16	1.087982
C7	C8	1.522331
C8	H19	1.090302
C8	H20	1.090496
C8	H18	1.092088
C9	H21	1.092001
C9	H22	1.090277
C9	H23	1.090465
C12	H24	1.090367
C12	C14	1.518402
C12	H25	1.086283
C14	H28	1.090421
C14	H27	1.090486
C14	H29	1.090247
C15	H32	1.089217
C15	H30	1.086953
C15	H31	1.086815

Solvation input


CPCM Dielectric	-0.02329656Eh
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	-1025.28878014	Eh
Nuclear Repulsion	1126.28180585	Eh
Electronic Energy	-2151.57058599	Eh
One Electron Energy	-3637.67581018	Eh
Two Electron Energy	1486.10522419	Eh
Potential Energy	-2047.10033303	Eh
Kinetic Energy	1021.81155289	Eh
Virial Ratio	2.00340300
Dispersion correction	-0.011268407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62190	6.55174	-1.07017
y	-13.22102	12.04021	-1.18080
z	2.96951	-2.78919	0.18032
μ [Debye]			4.07645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.28878014	Eh
Final Single Point Energy	-1025.30004854
CPCM Dielectric	-0.02329656	Eh
Nuclear Repulsion	1126.28180585	Eh
Dispersion correction	-0.011268407	Eh

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