ametryn_CONF8_water

Title:	ametryn_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402984
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_CONF8_water
S	0.984299	3.020953	0.034065
N	-2.284788	-0.669625	0.209971
N	2.112630	-1.681857	-0.549460
N	-0.089031	-1.230017	-0.183878
N	-0.770894	1.025792	0.094351
N	1.512350	0.517695	-0.250272
C	-2.805696	-2.023452	0.135036
C	-3.458065	-2.285535	-1.216139
C	-3.779867	-2.257095	1.279271
C	-1.014278	-0.301983	0.028498
C	1.159157	-0.771468	-0.313418
C	3.534203	-1.412538	-0.500788
C	0.495118	1.342477	-0.047622
C	4.096923	-1.353441	0.909021
C	-0.563251	3.890059	0.337138
H	-1.960081	-2.698723	0.253830
H	-2.953740	0.076566	0.328601
H	-4.306360	-1.617336	-1.376548
H	-2.750710	-2.137787	-2.032880
H	-3.825037	-3.311053	-1.271979
H	-4.626092	-1.568505	1.225587
H	-3.295893	-2.126556	2.247351
H	-4.176614	-3.271486	1.237187
H	4.027057	-2.205014	-1.062731
H	3.738792	-0.484176	-1.030521
H	1.824005	-2.644796	-0.475826
H	3.943309	-2.296284	1.435232
H	5.169825	-1.160213	0.878522
H	3.631067	-0.559396	1.492571
H	-0.297920	4.937558	0.462206
H	-1.045891	3.545048	1.246545
H	-1.248016	3.804112	-0.501827

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	1.800586
S1	C13	1.750215
N2	H17	1.009144
N2	C10	1.335024
N2	C7	1.452518
N3	H26	1.007957
N3	C12	1.447678
N3	C11	1.339266
N4	C11	1.336047
N4	C10	1.327566
N5	C10	1.351502
N5	C13	1.312719
N6	C13	1.325177
N6	C11	1.338161
C7	H16	1.088654
C7	C8	1.523137
C7	C9	1.520813
C8	H18	1.091708
C8	H20	1.090630
C8	H19	1.090526
C9	H22	1.090161
C9	H23	1.090031
C9	H21	1.092307
C12	H24	1.089359
C12	C14	1.519114
C12	H25	1.088269
C14	H28	1.090590
C14	H27	1.090618
C14	H29	1.089982
C15	H30	1.087794
C15	H31	1.085815
C15	H32	1.086348

Solvation input


CPCM Dielectric	-0.02334968Eh
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	-1025.28939697	Eh
Nuclear Repulsion	1130.33370377	Eh
Electronic Energy	-2155.62310074	Eh
One Electron Energy	-3645.79759996	Eh
Two Electron Energy	1490.17449922	Eh
Potential Energy	-2047.10228361	Eh
Kinetic Energy	1021.81288663	Eh
Virial Ratio	2.00340230
Dispersion correction	-0.011478611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81525	6.71880	-1.09646
y	-12.43160	11.28319	-1.14841
z	2.72169	-2.45737	0.26432
μ [Debye]			4.09137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.28939697	Eh
Final Single Point Energy	-1025.30087559
CPCM Dielectric	-0.02334968	Eh
Nuclear Repulsion	1130.33370377	Eh
Dispersion correction	-0.011478611	Eh

Report data

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