dimethametryn_CONF22_gas

Title:	dimethametryn_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402860
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_CONF22_gas
S	-1.707495	2.543305	-0.212023
N	1.766408	-0.983807	-0.480087
N	-0.396734	-1.645443	-0.263353
N	0.151731	0.657142	-0.370491
N	-2.586178	-2.244692	-0.058486
N	-2.102587	-0.005202	-0.131382
C	3.666452	0.102318	0.691227
C	2.885815	-0.077233	-0.624193
C	2.804539	0.755603	1.765424
C	4.268891	-1.198384	1.211372
C	3.770150	-0.540452	-1.776801
C	0.471467	-0.644751	-0.367866
C	-1.669616	-1.268959	-0.151587
C	-1.138880	0.890566	-0.246809
C	-3.996120	-2.015959	0.156648
C	-4.351110	-1.704976	1.603098
C	-0.164415	3.464104	-0.349842
H	4.490629	0.787711	0.460329
H	2.462383	0.893063	-0.887693
H	3.397196	0.976007	2.654512
H	2.364680	1.689657	1.415574
H	1.985607	0.103260	2.072022
H	4.943948	-1.667271	0.494425
H	4.844753	-1.016915	2.119598
H	3.491398	-1.921198	1.468344
H	4.630899	0.118801	-1.891383
H	4.152319	-1.551652	-1.624594
H	3.214419	-0.535216	-2.713946
H	1.943096	-1.974869	-0.483604
H	-2.220508	-3.178831	-0.002877
H	-4.318239	-1.198057	-0.486909
H	-4.522855	-2.910315	-0.179609
H	-3.858783	-0.789786	1.928417
H	-5.427289	-1.564230	1.709970
H	-4.051498	-2.514125	2.270176
H	-0.435491	4.518162	-0.323621
H	0.344472	3.249240	-1.285915
H	0.502292	3.245110	0.480526

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	C14	1.748165
S1	C17	1.802210
N2	C8	1.447658
N2	H29	1.006695
N2	C12	1.343289
N3	C13	1.332089
N3	C12	1.328940
N4	C12	1.340583
N4	C14	1.317369
N5	H30	1.004700
N5	C13	1.341942
N5	C15	1.444485
N6	C14	1.320778
N6	C13	1.336022
C7	C8	1.540118
C7	H18	1.096515
C7	C9	1.524328
C7	C10	1.524896
C8	H19	1.090963
C8	C11	1.524836
C9	H21	1.090105
C9	H20	1.091008
C9	H22	1.090964
C10	H24	1.090606
C10	H25	1.092241
C10	H23	1.090674
C11	H27	1.091671
C11	H28	1.089544
C11	H26	1.090244
C15	H31	1.089445
C15	C16	1.521495
C15	H32	1.091050
C16	H35	1.090634
C16	H34	1.090593
C16	H33	1.088940
C17	H38	1.087183
C17	H36	1.088673
C17	H37	1.086906

Total SCF energy

	Value	Units
Total Energy	-1103.90757756	Eh
Nuclear Repulsion	1399.08935926	Eh
Electronic Energy	-2502.99693681	Eh
One Electron Energy	-4286.30806116	Eh
Two Electron Energy	1783.31112435	Eh
Potential Energy	-2203.96850412	Eh
Kinetic Energy	1100.06092656	Eh
Virial Ratio	2.00349676
Dispersion correction	-0.016675015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04127	-16.23865	0.80261
y	-4.26104	3.72182	-0.53921
z	6.35141	-6.35315	-0.00174
μ [Debye]			2.45772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90757756	Eh
Final Single Point Energy	-1103.92425257
Nuclear Repulsion	1399.08935926	Eh
Dispersion correction	-0.016675015	Eh

Report data

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