dimethametryn_CONF28_gas

Title:	dimethametryn_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402859
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_CONF28_gas
S	-2.549493	2.561390	0.031115
N	1.857923	0.407427	0.486564
N	0.069876	-0.963127	0.013926
N	-0.184615	1.380597	0.264396
N	-1.769941	-2.219385	-0.467535
N	-2.067567	0.038480	-0.215362
C	3.812975	-0.620005	-0.606009
C	2.843293	-0.648050	0.588562
C	4.852101	-1.733475	-0.505389
C	3.062093	-0.723070	-1.929660
C	3.548153	-0.542245	1.938088
C	0.546701	0.251163	0.245952
C	-1.244677	-1.010996	-0.213128
C	-1.464386	1.190759	0.028948
C	-3.183185	-2.469643	-0.631224
C	-3.947335	-2.531951	0.683405
C	-1.429094	3.912194	0.442582
H	4.343621	0.341409	-0.584494
H	2.288530	-1.587816	0.552882
H	5.483457	-1.752076	-1.394345
H	5.512572	-1.617275	0.353216
H	4.371413	-2.711763	-0.427895
H	2.488257	-1.650126	-1.983754
H	2.366655	0.102526	-2.073246
H	3.758881	-0.714020	-2.768874
H	4.156591	0.363700	2.001282
H	2.818405	-0.514574	2.746584
H	4.205459	-1.391203	2.118133
H	2.146055	1.356285	0.661741
H	-1.135628	-2.994003	-0.382473
H	-3.602683	-1.690521	-1.266588
H	-3.283682	-3.410695	-1.174047
H	-5.002721	-2.738149	0.502036
H	-3.559916	-3.317535	1.333104
H	-3.876762	-1.582118	1.211138
H	-0.962828	3.756195	1.411771
H	-2.039068	4.813139	0.479060
H	-0.656759	4.032212	-0.312305

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	1.802573
S1	C14	1.748168
N2	C12	1.342243
N2	C8	1.447546
N2	H29	1.006995
N3	C12	1.325028
N3	C13	1.334876
N4	C12	1.345654
N4	C14	1.315024
N5	C13	1.341950
N5	H30	1.004799
N5	C15	1.444535
N6	C13	1.333624
N6	C14	1.323352
C7	C8	1.538853
C7	H18	1.098346
C7	C9	1.526343
C7	C10	1.525286
C8	C11	1.526186
C8	H19	1.091877
C9	H22	1.092755
C9	H21	1.089462
C9	H20	1.090504
C10	H25	1.090814
C10	H23	1.091626
C10	H24	1.088972
C11	H26	1.093127
C11	H27	1.089479
C11	H28	1.088668
C15	H31	1.089356
C15	H32	1.091025
C15	C16	1.521860
C16	H35	1.088883
C16	H33	1.090528
C16	H34	1.090571
C17	H36	1.086769
C17	H37	1.088623
C17	H38	1.086628

Total SCF energy

	Value	Units
Total Energy	-1103.90791572	Eh
Nuclear Repulsion	1382.17715323	Eh
Electronic Energy	-2486.08506895	Eh
One Electron Energy	-4252.52183032	Eh
Two Electron Energy	1766.43676137	Eh
Potential Energy	-2203.96529052	Eh
Kinetic Energy	1100.05737480	Eh
Virial Ratio	2.00350031
Dispersion correction	-0.015606013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.83055	-17.89057	0.93998
y	-11.49252	11.01176	-0.48076
z	0.65792	-0.44039	0.21752
μ [Debye]			2.73998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90791572	Eh
Final Single Point Energy	-1103.92352174
Nuclear Repulsion	1382.17715323	Eh
Dispersion correction	-0.015606013	Eh

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