dimethametryn_CONF58_octanol

Title:	dimethametryn_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402832
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_CONF58_octanol
S	-1.233869	2.739638	-0.018421
N	1.808841	-1.020186	-0.598283
N	-0.401075	-1.547668	-0.445943
N	0.317515	0.703650	-0.298069
N	-2.621592	-2.014353	-0.289386
N	-1.983824	0.191838	-0.144569
C	3.500225	0.007417	0.882696
C	2.987383	-0.173353	-0.558938
C	4.007828	-1.291169	1.498393
C	4.559706	1.099403	0.965261
C	4.019583	-0.743170	-1.520770
C	0.546735	-0.609398	-0.440646
C	-1.644842	-1.101341	-0.289948
C	-0.959062	1.017261	-0.169343
C	-4.020456	-1.755932	-0.034838
C	-4.396744	-1.878650	1.432971
C	-3.029914	2.853231	0.076199
H	2.639515	0.346602	1.469681
H	2.687451	0.810712	-0.923766
H	4.924710	-1.637634	1.016889
H	4.234241	-1.151797	2.557013
H	3.272010	-2.095349	1.432791
H	4.821584	1.304596	2.004795
H	5.481624	0.819308	0.451380
H	4.206949	2.035842	0.527630
H	4.289591	-1.771355	-1.271160
H	3.633425	-0.741202	-2.540743
H	4.933872	-0.150832	-1.516249
H	1.941354	-2.017571	-0.670442
H	-2.320779	-2.974775	-0.345285
H	-4.268992	-0.764056	-0.407323
H	-4.597181	-2.467667	-0.626418
H	-5.464675	-1.700543	1.566831
H	-4.176209	-2.876448	1.815504
H	-3.857388	-1.153570	2.043503
H	-3.421264	2.339806	0.951096
H	-3.504254	2.465585	-0.822467
H	-3.260787	3.914453	0.161570

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	1.802119
S1	C14	1.750680
N2	C12	1.336603
N2	C8	1.451770
N2	H29	1.008734
N3	C12	1.333688
N3	C13	1.330601
N4	C12	1.340509
N4	C14	1.320822
N5	C13	1.337023
N5	C15	1.445129
N5	H30	1.007980
N6	C13	1.344751
N6	C14	1.316083
C7	C8	1.540777
C7	C10	1.523729
C7	H18	1.095637
C7	C9	1.524162
C8	H19	1.091532
C8	C11	1.521594
C9	H21	1.091496
C9	H22	1.091988
C9	H20	1.092042
C10	H23	1.091474
C10	H25	1.092189
C10	H24	1.091998
C11	H26	1.091959
C11	H27	1.090627
C11	H28	1.089408
C15	C16	1.520235
C15	H32	1.090479
C15	H31	1.088271
C16	H34	1.091132
C16	H33	1.090925
C16	H35	1.090594
C17	H38	1.089396
C17	H36	1.087292
C17	H37	1.087598

Solvation input


CPCM Dielectric	-0.02048861Eh
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	-1103.93377271	Eh
Nuclear Repulsion	1377.47404798	Eh
Electronic Energy	-2481.40782068	Eh
One Electron Energy	-4243.77905875	Eh
Two Electron Energy	1762.37123806	Eh
Potential Energy	-2203.94671889	Eh
Kinetic Energy	1100.01294618	Eh
Virial Ratio	2.00356435
Dispersion correction	-0.015612363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51480	-12.06404	-0.54924
y	-6.92887	5.67951	-1.24936
z	6.16501	-6.09227	0.07274
μ [Debye]			3.47387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93377271	Eh
Final Single Point Energy	-1103.94938507
CPCM Dielectric	-0.02048861	Eh
Nuclear Repulsion	1377.47404798	Eh
Dispersion correction	-0.015612363	Eh

Report data

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