ametryn_CONF8_gas

Title:	ametryn_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402997
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_gas
S	1.018631	2.999313	0.073683
N	-2.297239	-0.647198	0.148704
N	2.107579	-1.716732	-0.472661
N	-0.099333	-1.239115	-0.175200
N	-0.753211	1.023648	0.093914
N	1.528642	0.484245	-0.193911
C	-2.817830	-1.996271	0.082679
C	-3.546385	-2.239883	-1.234663
C	-3.713306	-2.268893	1.284383
C	-1.009269	-0.294805	0.013254
C	1.154800	-0.793127	-0.271847
C	3.523541	-1.432532	-0.476970
C	0.522248	1.325498	-0.016458
C	4.121493	-1.306687	0.916946
C	-0.557617	3.834482	0.333649
H	-1.952988	-2.656997	0.130950
H	-2.941567	0.118192	0.262159
H	-4.409652	-1.578996	-1.338167
H	-2.884185	-2.066512	-2.082271
H	-3.909249	-3.266733	-1.293902
H	-4.583072	-1.607388	1.293437
H	-3.170172	-2.126209	2.218127
H	-4.086201	-3.293089	1.262764
H	4.013877	-2.235145	-1.030023
H	3.689788	-0.513223	-1.036826
H	1.795020	-2.671485	-0.445970
H	3.977030	-2.219143	1.496525
H	5.193246	-1.114100	0.857825
H	3.661310	-0.480077	1.456349
H	-0.328632	4.894259	0.430223
H	-1.042794	3.488555	1.242439
H	-1.228112	3.688168	-0.508856

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	1.802678
S1	C13	1.748193
N2	H17	1.006902
N2	C10	1.342160
N2	C7	1.447540
N3	H26	1.004967
N3	C12	1.444208
N3	C11	1.342073
N4	C11	1.334577
N4	C10	1.324847
N5	C10	1.345507
N5	C13	1.315329
N6	C13	1.323641
N6	C11	1.333233
C7	H16	1.089422
C7	C8	1.524969
C7	C9	1.523251
C8	H19	1.089498
C8	H20	1.090688
C8	H18	1.092115
C9	H21	1.092778
C9	H22	1.089601
C9	H23	1.090181
C12	H24	1.091093
C12	C14	1.521968
C12	H25	1.089131
C14	H28	1.090523
C14	H27	1.090577
C14	H29	1.089040
C15	H30	1.088526
C15	H31	1.086721
C15	H32	1.086640

Total SCF energy

	Value	Units
Total Energy	-1025.27406087	Eh
Nuclear Repulsion	1132.28898560	Eh
Electronic Energy	-2157.56304647	Eh
One Electron Energy	-3649.03937185	Eh
Two Electron Energy	1491.47632539	Eh
Potential Energy	-2047.12452785	Eh
Kinetic Energy	1021.85046698	Eh
Virial Ratio	2.00335039
Dispersion correction	-0.011521589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95769	7.24549	-0.71220
y	-12.25935	11.43379	-0.82555
z	2.41440	-2.30891	0.10550
μ [Debye]			2.78429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.27406087	Eh
Final Single Point Energy	-1025.28558246
Nuclear Repulsion	1132.2889856	Eh
Dispersion correction	-0.011521589	Eh

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