dimethametryn_CONF1_gas

Title:	dimethametryn_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402862
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_CONF1_gas
S	-1.193806	2.655240	-0.338023
N	1.802388	-1.198249	-0.296068
N	-0.387303	-1.633504	0.136034
N	0.340443	0.580252	-0.290739
N	-2.590712	-2.000432	0.582403
N	-1.942721	0.156033	0.140173
C	3.913771	-0.364503	0.656778
C	2.985426	-0.408331	-0.569936
C	5.151619	0.487943	0.387747
C	3.178416	0.153796	1.888958
C	3.670775	-0.948134	-1.821502
C	0.553358	-0.731528	-0.146711
C	-1.610818	-1.135854	0.272850
C	-0.919813	0.940159	-0.135841
C	-3.988716	-1.651534	0.672782
C	-4.689726	-1.582693	-0.676660
C	-2.973452	2.774668	-0.078468
H	4.248206	-1.390888	0.860991
H	2.634695	0.605956	-0.769249
H	5.763796	0.570161	1.286457
H	5.785912	0.073787	-0.395183
H	4.871880	1.501468	0.090758
H	3.851790	0.203527	2.745804
H	2.783785	1.156773	1.716312
H	2.341916	-0.484846	2.169550
H	4.491157	-0.307119	-2.139767
H	4.080297	-1.947601	-1.653350
H	2.961638	-1.007994	-2.646341
H	1.904196	-2.191871	-0.167009
H	-2.320484	-2.968170	0.606224
H	-4.468862	-2.395504	1.310245
H	-4.074613	-0.694196	1.185080
H	-4.636239	-2.536239	-1.202967
H	-5.743169	-1.330825	-0.547926
H	-4.234455	-0.818987	-1.305940
H	-3.252384	2.448115	0.919932
H	-3.522048	2.190602	-0.812932
H	-3.227589	3.826848	-0.195518

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	1.748557
S1	C17	1.802435
N2	C12	1.341720
N2	H29	1.007127
N2	C8	1.448638
N3	C12	1.333547
N3	C13	1.327917
N4	C12	1.336729
N4	C14	1.319762
N5	C13	1.342948
N5	H30	1.005041
N5	C15	1.443715
N6	C14	1.318096
N6	C13	1.340423
C7	H18	1.098643
C7	C8	1.539017
C7	C9	1.526863
C7	C10	1.525663
C8	C11	1.525617
C8	H19	1.091566
C9	H20	1.090505
C9	H21	1.089418
C9	H22	1.092561
C10	H23	1.090913
C10	H24	1.091560
C10	H25	1.089187
C11	H26	1.088678
C11	H27	1.093123
C11	H28	1.089412
C15	H31	1.091050
C15	C16	1.522218
C15	H32	1.089185
C16	H35	1.089271
C16	H33	1.090463
C16	H34	1.090758
C17	H36	1.086850
C17	H38	1.088747
C17	H37	1.086981

Total SCF energy

	Value	Units
Total Energy	-1103.90746207	Eh
Nuclear Repulsion	1385.85500943	Eh
Electronic Energy	-2489.76247150	Eh
One Electron Energy	-4259.93129221	Eh
Two Electron Energy	1770.16882071	Eh
Potential Energy	-2203.96143628	Eh
Kinetic Energy	1100.05397421	Eh
Virial Ratio	2.00350300
Dispersion correction	-0.016076831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89981	-10.26847	-0.36865
y	-4.68540	3.83930	-0.84610
z	1.04452	-0.91457	0.12995
μ [Debye]			2.36903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90746207	Eh
Final Single Point Energy	-1103.9235389
Nuclear Repulsion	1385.85500943	Eh
Dispersion correction	-0.016076831	Eh

Report data

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