dimethametryn_CONF47_water

Title:	dimethametryn_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402818
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_CONF47_water
S	-1.814149	2.973773	0.021208
N	2.066775	0.133410	0.602621
N	0.051347	-0.977164	0.453583
N	0.191095	1.385016	0.318094
N	-1.993232	-1.971310	0.322199
N	-1.914830	0.321645	0.175328
C	3.686394	-1.254850	-0.659206
C	2.915837	-1.042561	0.656230
C	2.741743	-1.523220	-1.823641
C	4.634991	-0.109082	-0.995187
C	3.835306	-0.952940	1.866972
C	0.739179	0.161210	0.449424
C	-1.267305	-0.846718	0.308114
C	-1.121228	1.374328	0.190335
C	-3.392076	-2.049238	-0.044484
C	-3.634786	-2.007359	-1.543719
C	-3.577197	2.647043	-0.147289
H	4.289949	-2.155804	-0.503982
H	2.260225	-1.902154	0.791357
H	2.086235	-2.372307	-1.624247
H	2.112845	-0.657399	-2.041890
H	3.304174	-1.750013	-2.730953
H	4.096155	0.822911	-1.181058
H	5.362619	0.077608	-0.204384
H	5.198038	-0.336974	-1.901561
H	3.259758	-0.962060	2.792556
H	4.518969	-1.802274	1.890439
H	4.436886	-0.042748	1.859464
H	2.529010	1.029627	0.564720
H	-1.466621	-2.830851	0.313471
H	-3.774308	-2.983029	0.365777
H	-3.936719	-1.247971	0.451439
H	-4.702451	-2.080715	-1.753657
H	-3.271500	-1.078363	-1.982840
H	-3.138547	-2.837856	-2.047007
H	-4.045944	3.617141	-0.307616
H	-3.994531	2.205330	0.754044
H	-3.789894	2.013299	-1.004436

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	1.800967
S1	C14	1.751276
N2	C12	1.336695
N2	H29	1.009110
N2	C8	1.451443
N3	C12	1.330047
N3	C13	1.333049
N4	C12	1.347347
N4	C14	1.318571
N5	C15	1.448204
N5	H30	1.008070
N5	C13	1.338610
N6	C14	1.318397
N6	C13	1.342383
C7	H18	1.095487
C7	C9	1.523252
C7	C8	1.539219
C7	C10	1.524960
C8	C11	1.522942
C8	H19	1.089489
C9	H22	1.091320
C9	H20	1.091053
C9	H21	1.092150
C10	H24	1.090718
C10	H25	1.091087
C10	H23	1.092476
C11	H28	1.091057
C11	H26	1.089975
C11	H27	1.090557
C15	H32	1.088395
C15	H31	1.089211
C15	C16	1.519331
C16	H34	1.089880
C16	H33	1.090579
C16	H35	1.090540
C17	H36	1.089274
C17	H38	1.087002
C17	H37	1.087051

Solvation input


CPCM Dielectric	-0.02393785Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1103.92219123	Eh
Nuclear Repulsion	1388.56466512	Eh
Electronic Energy	-2492.48685635	Eh
One Electron Energy	-4265.90275366	Eh
Two Electron Energy	1773.41589731	Eh
Potential Energy	-2203.93800507	Eh
Kinetic Energy	1100.01581384	Eh
Virial Ratio	2.00355120
Dispersion correction	-0.016219922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.85785	-10.96935	-0.11150
y	-14.19989	12.55992	-1.63997
z	-6.90429	6.67687	-0.22742
μ [Debye]			4.21788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92219123	Eh
Final Single Point Energy	-1103.93841115
CPCM Dielectric	-0.02393785	Eh
Nuclear Repulsion	1388.56466512	Eh
Dispersion correction	-0.016219922	Eh

Report data

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