dimethametryn_CONF15_gas

Title:	dimethametryn_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402861
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_CONF15_gas
S	-1.218238	2.678948	-0.599041
N	1.855233	-1.097295	-0.256956
N	-0.317309	-1.531400	0.254567
N	0.356093	0.645322	-0.392833
N	-2.505625	-1.897654	0.769746
N	-1.909241	0.220819	0.122048
C	3.943072	-0.014583	0.523396
C	3.006947	-0.317913	-0.660253
C	3.229148	0.800700	1.595773
C	4.569549	-1.264915	1.132225
C	3.714736	-1.006458	-1.821635
C	0.599031	-0.642381	-0.128891
C	-1.548368	-1.046612	0.366804
C	-0.908070	0.994905	-0.246508
C	-3.908039	-1.565037	0.855053
C	-4.628456	-1.608276	-0.484611
C	-2.992858	2.795263	-0.305857
H	4.752271	0.601197	0.113357
H	2.615358	0.635373	-1.016706
H	2.753597	1.688794	1.179221
H	2.452241	0.213263	2.087738
H	3.930674	1.123907	2.366214
H	3.811067	-1.923759	1.561337
H	5.148470	-1.841121	0.409486
H	5.247610	-0.996328	1.943141
H	3.054952	-1.074124	-2.686068
H	4.602386	-0.447052	-2.119025
H	4.035698	-2.019119	-1.570053
H	1.974034	-2.077051	-0.058947
H	-2.215679	-2.853632	0.879349
H	-4.366104	-2.266711	1.553834
H	-4.003744	-0.573342	1.295588
H	-4.566483	-2.597611	-0.938931
H	-5.683950	-1.363119	-0.360034
H	-4.193906	-0.887165	-1.175596
H	-3.241236	2.561403	0.725991
H	-3.548730	2.135683	-0.967173
H	-3.267949	3.827549	-0.515560

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	1.802432
S1	C14	1.748280
N2	C12	1.342159
N2	H29	1.006600
N2	C8	1.447940
N3	C12	1.333069
N3	C13	1.327826
N4	C12	1.336736
N4	C14	1.319745
N5	C13	1.342749
N5	H30	1.004975
N5	C15	1.443841
N6	C14	1.318099
N6	C13	1.340342
C7	H18	1.096412
C7	C8	1.539274
C7	C9	1.524587
C7	C10	1.525279
C8	H19	1.090484
C8	C11	1.524424
C9	H20	1.090126
C9	H22	1.090954
C9	H21	1.091190
C10	H24	1.090649
C10	H23	1.092478
C10	H25	1.090638
C11	H27	1.090550
C11	H28	1.091692
C11	H26	1.089559
C15	H31	1.091084
C15	C16	1.521700
C15	H32	1.089353
C16	H35	1.089172
C16	H33	1.090427
C16	H34	1.090729
C17	H36	1.086781
C17	H38	1.088699
C17	H37	1.086912

Total SCF energy

	Value	Units
Total Energy	-1103.90789902	Eh
Nuclear Repulsion	1391.37400351	Eh
Electronic Energy	-2495.28190253	Eh
One Electron Energy	-4270.96281768	Eh
Two Electron Energy	1775.68091515	Eh
Potential Energy	-2203.96985795	Eh
Kinetic Energy	1100.06195892	Eh
Virial Ratio	2.00349611
Dispersion correction	-0.016375077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.04809	-9.40421	-0.35612
y	-7.10189	6.30441	-0.79748
z	2.52947	-2.35276	0.17672
μ [Debye]			2.26495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90789902	Eh
Final Single Point Energy	-1103.9242741
Nuclear Repulsion	1391.37400351	Eh
Dispersion correction	-0.016375077	Eh

Report data

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