dimethametryn_CONF53_gas

Title:	dimethametryn_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402852
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_CONF53_gas
S	-1.216676	2.638140	-0.093743
N	1.798311	-1.173047	-0.492675
N	-0.374822	-1.670716	-0.027485
N	0.330263	0.578905	-0.277744
N	-2.562742	-2.089791	0.449095
N	-1.936919	0.100785	0.179659
C	3.505042	0.222496	0.634014
C	2.952447	-0.319805	-0.697506
C	4.007092	-0.874647	1.565343
C	4.580637	1.278165	0.399377
C	3.971417	-1.084146	-1.531781
C	0.551037	-0.739809	-0.257112
C	-1.595652	-1.195218	0.188397
C	-0.926897	0.914780	-0.055040
C	-3.958466	-1.758054	0.607868
C	-4.693885	-1.561850	-0.710110
C	-2.986814	2.717552	0.239897
H	2.661295	0.721826	1.120040
H	2.610882	0.541888	-1.275865
H	4.294610	-0.455820	2.530423
H	3.241724	-1.627346	1.759622
H	4.886757	-1.381787	1.163181
H	5.498050	0.847989	-0.006930
H	4.239062	2.051673	-0.290609
H	4.845972	1.771441	1.335087
H	4.310189	-1.995299	-1.033979
H	3.542481	-1.368735	-2.492416
H	4.851606	-0.476032	-1.732702
H	1.928204	-2.168747	-0.430429
H	-2.287676	-3.053947	0.380252
H	-4.420065	-2.562584	1.182475
H	-4.034262	-0.855151	1.212783
H	-4.262695	-0.731800	-1.268329
H	-4.641728	-2.455953	-1.332042
H	-5.746641	-1.339210	-0.532196
H	-3.225893	2.292460	1.211119
H	-3.558563	2.202716	-0.527663
H	-3.250064	3.773782	0.235538

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	1.747982
S1	C17	1.803056
N2	C12	1.341222
N2	H29	1.006064
N2	C8	1.449830
N3	C12	1.332866
N3	C13	1.327829
N4	C12	1.337226
N4	C14	1.320174
N5	C13	1.342940
N5	H30	1.004986
N5	C15	1.443365
N6	C14	1.318262
N6	C13	1.340210
C7	C10	1.525253
C7	H18	1.094285
C7	C8	1.540259
C7	C9	1.524189
C8	H19	1.092557
C8	C11	1.522673
C9	H20	1.090625
C9	H22	1.092124
C9	H21	1.090912
C10	H25	1.090540
C10	H24	1.091361
C10	H23	1.091688
C11	H26	1.092142
C11	H27	1.089861
C11	H28	1.088533
C15	H32	1.089450
C15	H31	1.091107
C15	C16	1.521973
C16	H34	1.090385
C16	H35	1.090650
C16	H33	1.089273
C17	H38	1.088550
C17	H36	1.086800
C17	H37	1.086785

Total SCF energy

	Value	Units
Total Energy	-1103.90802788	Eh
Nuclear Repulsion	1385.51646363	Eh
Electronic Energy	-2489.42449151	Eh
One Electron Energy	-4259.22628351	Eh
Two Electron Energy	1769.80179200	Eh
Potential Energy	-2203.96781493	Eh
Kinetic Energy	1100.05978705	Eh
Virial Ratio	2.00349821
Dispersion correction	-0.016019806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86766	-11.26905	-0.40139
y	-5.19740	4.38953	-0.80786
z	1.10004	-1.00152	0.09852
μ [Debye]			2.30655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90802788	Eh
Final Single Point Energy	-1103.92404769
Nuclear Repulsion	1385.51646363	Eh
Dispersion correction	-0.016019806	Eh

Report data

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