dimethametryn_CONF31_gas

Title:	dimethametryn_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402858
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_CONF31_gas
S	-2.415314	2.576106	-0.036824
N	1.907131	0.267573	0.469315
N	0.025806	-1.052848	0.341773
N	-0.100113	1.310973	0.234734
N	-1.902548	-2.260758	0.228138
N	-2.073028	0.020956	0.089388
C	3.670421	-1.138653	-0.564827
C	2.838150	-0.819060	0.690186
C	2.780220	-1.597979	-1.713973
C	4.558933	0.019938	-1.005951
C	3.696043	-0.516785	1.913715
C	0.574804	0.152594	0.344964
C	-1.303209	-1.060394	0.215505
C	-1.401025	1.160881	0.114258
C	-3.318012	-2.464206	0.025733
C	-3.734368	-2.448558	-1.438433
C	-1.200389	3.905270	0.050245
H	4.322021	-1.975482	-0.286491
H	2.230425	-1.698035	0.909173
H	2.127429	-2.418214	-1.415079
H	2.143117	-0.786815	-2.069367
H	3.381652	-1.936864	-2.558787
H	5.156065	-0.263552	-1.873416
H	3.964577	0.887396	-1.301186
H	5.255517	0.334627	-0.228152
H	4.422819	-1.311916	2.083307
H	4.252517	0.416337	1.807705
H	3.075918	-0.431742	2.805551
H	2.249185	1.213915	0.491112
H	-1.285421	-3.053335	0.252869
H	-3.576826	-3.420516	0.483021
H	-3.859872	-1.693620	0.572732
H	-3.215482	-3.219737	-2.009031
H	-4.806054	-2.627221	-1.532160
H	-3.514403	-1.481137	-1.887694
H	-0.483637	3.841261	-0.764016
H	-0.669088	3.893805	0.998210
H	-1.760085	4.834916	-0.036321

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	1.802859
S1	C14	1.747704
N2	C12	1.343048
N2	H29	1.006498
N2	C8	1.447878
N3	C12	1.324575
N3	C13	1.335021
N4	C12	1.345179
N4	C14	1.315072
N5	C13	1.341730
N5	C15	1.444264
N5	H30	1.004806
N6	C13	1.333358
N6	C14	1.323494
C7	H18	1.096511
C7	C8	1.539439
C7	C9	1.524459
C7	C10	1.525247
C8	C11	1.524590
C8	H19	1.090817
C9	H22	1.090997
C9	H21	1.090959
C9	H20	1.090073
C10	H23	1.090609
C10	H24	1.092202
C10	H25	1.090518
C11	H28	1.089568
C11	H27	1.091613
C11	H26	1.090504
C15	H32	1.089322
C15	H31	1.091158
C15	C16	1.522294
C16	H35	1.089093
C16	H34	1.090512
C16	H33	1.090661
C17	H36	1.086670
C17	H38	1.088575
C17	H37	1.086761

Total SCF energy

	Value	Units
Total Energy	-1103.90825769	Eh
Nuclear Repulsion	1388.75266684	Eh
Electronic Energy	-2492.66092453	Eh
One Electron Energy	-4265.66810410	Eh
Two Electron Energy	1773.00717957	Eh
Potential Energy	-2203.96761999	Eh
Kinetic Energy	1100.05936231	Eh
Virial Ratio	2.00349881
Dispersion correction	-0.015892504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41236	-17.48865	0.92371
y	-9.52420	8.97986	-0.54435
z	-4.88766	4.99900	0.11134
μ [Debye]			2.73990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90825769	Eh
Final Single Point Energy	-1103.92415019
Nuclear Repulsion	1388.75266684	Eh
Dispersion correction	-0.015892504	Eh

Report data

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