dimethametryn_CONF39_octanol

Title:	dimethametryn_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402840
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_CONF39_octanol
S	-2.017551	2.952510	0.379327
N	2.035308	0.296682	0.515590
N	0.118925	-0.863675	-0.019262
N	0.084541	1.461849	0.430101
N	-1.834880	-1.911017	-0.542866
N	-1.921081	0.342842	-0.120027
C	3.942691	-0.742800	-0.636162
C	2.933846	-0.842999	0.520415
C	4.924882	-1.909922	-0.621090
C	3.235088	-0.675844	-1.985420
C	3.595855	-0.943193	1.890328
C	0.716417	0.279976	0.302997
C	-1.196765	-0.783128	-0.216837
C	-1.212138	1.406521	0.202478
C	-3.266086	-2.038249	-0.710272
C	-4.025388	-2.179205	0.598996
C	-3.730933	2.558111	-0.011336
H	4.513315	0.184888	-0.499503
H	2.321658	-1.732462	0.362209
H	4.400654	-2.868810	-0.648701
H	5.579676	-1.871686	-1.493386
H	5.567926	-1.907669	0.259071
H	2.586609	0.195759	-2.072181
H	3.961204	-0.616514	-2.798105
H	2.625141	-1.566218	-2.157130
H	4.183751	-1.854782	1.988036
H	4.260859	-0.095654	2.074622
H	2.842090	-0.956265	2.678430
H	2.424161	1.193643	0.767355
H	-1.277198	-2.750107	-0.548966
H	-3.639303	-1.182368	-1.271834
H	-3.434051	-2.917797	-1.331541
H	-3.896939	-1.300672	1.231485
H	-5.092428	-2.297393	0.404593
H	-3.690401	-3.053805	1.158541
H	-4.293364	3.479021	0.134739
H	-4.131304	1.798963	0.655219
H	-3.847555	2.240013	-1.044331

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	1.752155
S1	C17	1.801068
N2	C12	1.336020
N2	C8	1.451298
N2	H29	1.009520
N3	C12	1.329957
N3	C13	1.332878
N4	C12	1.346197
N4	C14	1.317668
N5	C15	1.446570
N5	H30	1.007531
N5	C13	1.336271
N6	C13	1.342317
N6	C14	1.318341
C7	C8	1.538011
C7	H18	1.097676
C7	C10	1.525019
C7	C9	1.525484
C8	C11	1.524781
C8	H19	1.091306
C9	H22	1.090043
C9	H21	1.091383
C9	H20	1.093180
C10	H23	1.089837
C10	H24	1.091431
C10	H25	1.092834
C11	H26	1.089111
C11	H28	1.090613
C11	H27	1.092940
C15	H31	1.089576
C15	H32	1.089859
C15	C16	1.520063
C16	H33	1.090120
C16	H34	1.091025
C16	H35	1.090978
C17	H36	1.088918
C17	H38	1.087136
C17	H37	1.086691

Solvation input


CPCM Dielectric	-0.02087121Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1103.93323986	Eh
Nuclear Repulsion	1378.67769602	Eh
Electronic Energy	-2482.61093589	Eh
One Electron Energy	-4246.09717555	Eh
Two Electron Energy	1763.48623967	Eh
Potential Energy	-2203.94610351	Eh
Kinetic Energy	1100.01286365	Eh
Virial Ratio	2.00356394
Dispersion correction	-0.015830577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.49078	-11.54992	-0.05914
y	-16.60836	15.05692	-1.55144
z	-2.46650	2.28566	-0.18084
μ [Debye]			3.97300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93323986	Eh
Final Single Point Energy	-1103.94907044
CPCM Dielectric	-0.02087121	Eh
Nuclear Repulsion	1378.67769602	Eh
Dispersion correction	-0.015830577	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License