dimethametryn_CONF58_water

Title:	dimethametryn_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402815
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
dimethametryn_CONF58_water
S	-1.256136	2.718881	-0.043477
N	1.809359	-1.017761	-0.696036
N	-0.391983	-1.561076	-0.490858
N	0.310797	0.699715	-0.369708
N	-2.616224	-2.036168	-0.355417
N	-1.985917	0.169375	-0.195292
C	3.442763	-0.021669	0.875775
C	2.990992	-0.179058	-0.588602
C	3.967628	-1.319591	1.478017
C	4.466244	1.097964	1.020696
C	4.065588	-0.740884	-1.507320
C	0.547706	-0.613310	-0.506739
C	-1.639131	-1.121554	-0.339349
C	-0.967527	1.001864	-0.219874
C	-4.001455	-1.773493	-0.027034
C	-4.282916	-1.747766	1.464556
C	-3.047164	2.820585	0.117057
H	2.552495	0.275541	1.440200
H	2.716247	0.811056	-0.954413
H	4.908562	-1.627216	1.018109
H	4.156162	-1.196270	2.545641
H	3.259156	-2.143043	1.369904
H	4.694341	1.278490	2.072239
H	5.407951	0.858907	0.522900
H	4.096455	2.034995	0.599628
H	4.304623	-1.778999	-1.269337
H	3.740702	-0.704688	-2.547087
H	4.986281	-0.163740	-1.431396
H	1.952251	-2.016537	-0.711147
H	-2.316357	-2.998470	-0.359592
H	-4.303302	-0.834500	-0.484975
H	-4.594878	-2.553748	-0.500955
H	-5.343383	-1.566997	1.643431
H	-4.023470	-2.697967	1.931196
H	-3.720373	-0.959415	1.963402
H	-3.403589	2.293112	0.998032
H	-3.552529	2.445853	-0.769319
H	-3.278737	3.878905	0.228029

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	C17	1.801082
S1	C14	1.750017
N2	C12	1.338351
N2	C8	1.453004
N2	H29	1.009059
N3	C12	1.334739
N3	C13	1.330982
N4	C12	1.341245
N4	C14	1.322065
N5	C13	1.338465
N5	H30	1.007950
N5	C15	1.447653
N6	C14	1.315584
N6	C13	1.344437
C7	C8	1.540542
C7	C10	1.523842
C7	H18	1.095211
C7	C9	1.524067
C8	H19	1.090701
C8	C11	1.521331
C9	H21	1.091134
C9	H22	1.091647
C9	H20	1.091561
C10	H23	1.091036
C10	H25	1.091819
C10	H24	1.091678
C11	H26	1.091539
C11	H27	1.089943
C11	H28	1.089282
C15	C16	1.518131
C15	H32	1.088830
C15	H31	1.087442
C16	H35	1.089403
C16	H34	1.089930
C16	H33	1.090534
C17	H38	1.089028
C17	H36	1.086915
C17	H37	1.086959

Solvation input


CPCM Dielectric	-0.02360846Eh
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	-1103.92227133	Eh
Nuclear Repulsion	1380.58954552	Eh
Electronic Energy	-2484.51181685	Eh
One Electron Energy	-4250.05222277	Eh
Two Electron Energy	1765.54040592	Eh
Potential Energy	-2203.94223528	Eh
Kinetic Energy	1100.01996395	Eh
Virial Ratio	2.00354749
Dispersion correction	-0.015775872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62726	-12.18605	-0.55879
y	-6.70661	5.40797	-1.29864
z	7.02171	-6.76009	0.26162
μ [Debye]			3.65450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92227133	Eh
Final Single Point Energy	-1103.93804721
CPCM Dielectric	-0.02360846	Eh
Nuclear Repulsion	1380.58954552	Eh
Dispersion correction	-0.015775872	Eh

Report data

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