dimethametryn_CONF67_gas

Title:	dimethametryn_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402850
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_CONF67_gas
S	-2.479480	2.590823	-0.458367
N	1.878001	0.493669	0.496181
N	0.032153	-0.871308	0.540648
N	-0.144599	1.444604	0.061971
N	-1.869933	-2.123914	0.609237
N	-2.086106	0.100900	0.100369
C	3.147498	-1.370798	-0.520005
C	2.823795	-0.572388	0.757076
C	3.828305	-0.528661	-1.592330
C	3.960101	-2.622062	-0.204443
C	4.044346	0.025226	1.443503
C	0.552255	0.334450	0.363264
C	-1.295795	-0.928162	0.407575
C	-1.439036	1.245660	-0.053273
C	-3.276386	-2.392141	0.418062
C	-3.664827	-2.594394	-1.038619
C	-1.294571	3.945132	-0.567068
H	2.180846	-1.701323	-0.912397
H	2.339808	-1.261898	1.453581
H	4.833415	-0.221587	-1.295414
H	3.928857	-1.095685	-2.518571
H	3.256688	0.369734	-1.829630
H	4.972102	-2.384084	0.128542
H	3.485358	-3.222140	0.574149
H	4.055350	-3.252717	-1.089181
H	4.544211	0.768129	0.818449
H	3.759999	0.511006	2.376766
H	4.776534	-0.743820	1.683723
H	2.219068	1.422978	0.317026
H	-1.236103	-2.887516	0.767124
H	-3.518450	-3.280529	1.003755
H	-3.847622	-1.567286	0.842750
H	-3.113127	-3.421251	-1.487561
H	-4.729025	-2.817852	-1.122545
H	-3.464996	-1.692748	-1.615781
H	-1.869399	4.832201	-0.828220
H	-0.549973	3.759430	-1.336721
H	-0.794037	4.109416	0.384232

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	1.748167
S1	C17	1.802770
N2	C12	1.341872
N2	C8	1.448817
N2	H29	1.006001
N3	C12	1.325075
N3	C13	1.335809
N4	C12	1.344926
N4	C14	1.314697
N5	C13	1.341687
N5	C15	1.444508
N5	H30	1.004867
N6	C13	1.333393
N6	C14	1.323926
C7	C8	1.540512
C7	C10	1.524980
C7	H18	1.094365
C7	C9	1.523999
C8	C11	1.522521
C8	H19	1.093063
C9	H20	1.092108
C9	H22	1.090950
C9	H21	1.090665
C10	H24	1.091641
C10	H23	1.091631
C10	H25	1.090669
C11	H26	1.091999
C11	H27	1.089869
C11	H28	1.088686
C15	H32	1.089521
C15	H31	1.091267
C15	C16	1.521089
C16	H35	1.089043
C16	H34	1.090639
C16	H33	1.090694
C17	H37	1.086866
C17	H36	1.088815
C17	H38	1.087426

Total SCF energy

	Value	Units
Total Energy	-1103.90852824	Eh
Nuclear Repulsion	1382.94007246	Eh
Electronic Energy	-2486.84860070	Eh
One Electron Energy	-4254.00216905	Eh
Two Electron Energy	1767.15356835	Eh
Potential Energy	-2203.96422283	Eh
Kinetic Energy	1100.05569459	Eh
Virial Ratio	2.00350240
Dispersion correction	-0.015556097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98179	-19.07096	0.91082
y	-12.25199	11.74243	-0.50956
z	-3.42542	3.52620	0.10079
μ [Debye]			2.66514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90852824	Eh
Final Single Point Energy	-1103.92408434
Nuclear Repulsion	1382.94007246	Eh
Dispersion correction	-0.015556097	Eh

Report data

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