dimethametryn_CONF32_gas

Title:	dimethametryn_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402857
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_CONF32_gas
S	-2.531536	2.566218	-0.157377
N	1.900801	0.478635	0.351261
N	0.073996	-0.918925	0.427793
N	-0.155688	1.420154	0.121909
N	-1.805144	-2.203343	0.513697
N	-2.077394	0.048806	0.185877
C	3.691986	-0.790403	-0.762477
C	2.894967	-0.557436	0.533020
C	4.731138	-1.894585	-0.586608
C	2.765722	-1.123173	-1.927984
C	3.773862	-0.202138	1.728092
C	0.571407	0.302491	0.300700
C	-1.257627	-0.987315	0.367682
C	-1.453276	1.210613	0.077546
C	-3.217917	-2.478443	0.393565
C	-3.699081	-2.581779	-1.046170
C	-1.370402	3.941439	-0.261143
H	4.224646	0.140153	-1.000843
H	2.343894	-1.471814	0.760988
H	5.500341	-1.636746	0.140530
H	4.261571	-2.826061	-0.261010
H	5.238155	-2.099204	-1.530132
H	3.340906	-1.306153	-2.836614
H	2.180147	-2.020589	-1.719134
H	2.065613	-0.316827	-2.142019
H	4.375040	0.689176	1.530820
H	3.158176	-0.005612	2.605098
H	4.458702	-1.009701	1.981111
H	2.208796	1.431578	0.246257
H	-1.154665	-2.966375	0.578534
H	-3.411575	-3.410614	0.926512
H	-3.769389	-1.695617	0.913008
H	-3.169785	-3.366010	-1.588548
H	-4.764056	-2.814570	-1.076609
H	-3.546493	-1.638353	-1.568219
H	-0.777325	4.027129	0.645350
H	-1.972444	4.840165	-0.382110
H	-0.707013	3.837054	-1.115212

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	1.747998
S1	C17	1.802840
N2	C12	1.341966
N2	C8	1.447358
N2	H29	1.006969
N3	C12	1.324925
N3	C13	1.334732
N4	C12	1.345290
N4	C14	1.315146
N5	C13	1.341573
N5	C15	1.444313
N5	H30	1.004761
N6	C13	1.333648
N6	C14	1.323274
C7	C8	1.538774
C7	H18	1.098399
C7	C9	1.526429
C7	C10	1.525486
C8	C11	1.525415
C8	H19	1.091668
C9	H20	1.089442
C9	H21	1.092774
C9	H22	1.090492
C10	H23	1.090838
C10	H24	1.091729
C10	H25	1.089109
C11	H26	1.093056
C11	H27	1.089418
C11	H28	1.088661
C15	H32	1.089385
C15	H31	1.091091
C15	C16	1.521524
C16	H35	1.088977
C16	H34	1.090546
C16	H33	1.090572
C17	H38	1.086469
C17	H37	1.088483
C17	H36	1.086652

Total SCF energy

	Value	Units
Total Energy	-1103.90793730	Eh
Nuclear Repulsion	1383.77354402	Eh
Electronic Energy	-2487.68148132	Eh
One Electron Energy	-4255.70750758	Eh
Two Electron Energy	1768.02602627	Eh
Potential Energy	-2203.97030393	Eh
Kinetic Energy	1100.06236663	Eh
Virial Ratio	2.00349578
Dispersion correction	-0.015642283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94740	-17.97604	0.97137
y	-12.09454	11.62683	-0.46771
z	-4.43938	4.48108	0.04170
μ [Debye]			2.74237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.9079373	Eh
Final Single Point Energy	-1103.92357958
Nuclear Repulsion	1383.77354402	Eh
Dispersion correction	-0.015642283	Eh

Report data

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