dimethametryn_CONF60_octanol

Title:	dimethametryn_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402831
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_CONF60_octanol
S	-1.268087	2.690121	0.060891
N	1.823259	-1.025825	-0.595165
N	-0.382250	-1.580444	-0.453581
N	0.313878	0.677164	-0.268268
N	-2.608084	-2.060552	-0.328632
N	-1.982248	0.139178	-0.135385
C	3.523193	-0.003805	0.883104
C	2.994183	-0.166549	-0.554966
C	4.045029	-1.307319	1.475443
C	4.578263	1.092927	0.967782
C	4.022684	-0.706012	-1.538875
C	0.555857	-0.632067	-0.432207
C	-1.631495	-1.148178	-0.302648
C	-0.966427	0.974574	-0.135417
C	-4.011973	-1.784899	-0.108685
C	-4.403834	-1.747167	1.358192
C	-3.061106	2.761142	0.211919
H	2.668191	0.322932	1.485033
H	2.679555	0.820286	-0.899433
H	3.308882	-2.111723	1.417807
H	4.952309	-1.648227	0.972603
H	4.292996	-1.177185	2.530454
H	4.844980	1.291066	2.007412
H	5.498676	0.821700	0.446547
H	4.218100	2.030885	0.539596
H	4.923360	-0.092705	-1.541585
H	4.320185	-1.730123	-1.304782
H	3.621426	-0.700990	-2.552957
H	1.968265	-2.020140	-0.684628
H	-2.318255	-3.023587	-0.393222
H	-4.269285	-0.842941	-0.590928
H	-4.573996	-2.564253	-0.623956
H	-5.474867	-1.563992	1.458000
H	-4.181426	-2.693482	1.853226
H	-3.879820	-0.952631	1.890115
H	-3.414097	2.217004	1.085126
H	-3.556390	2.386225	-0.680790
H	-3.314089	3.814289	0.333033

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	1.800769
S1	C14	1.752894
N2	C12	1.337127
N2	C8	1.452940
N2	H29	1.008808
N3	C12	1.334137
N3	C13	1.330507
N4	C12	1.341460
N4	C14	1.321092
N5	C13	1.336723
N5	H30	1.007774
N5	C15	1.447503
N6	C14	1.315211
N6	C13	1.344727
C7	C8	1.540903
C7	C10	1.524193
C7	H18	1.095493
C7	C9	1.523918
C8	H19	1.091555
C8	C11	1.522140
C9	H22	1.091545
C9	H20	1.091925
C9	H21	1.091890
C10	H23	1.091434
C10	H25	1.092166
C10	H24	1.091975
C11	H27	1.091838
C11	H28	1.090594
C11	H26	1.089665
C15	C16	1.518785
C15	H32	1.090306
C15	H31	1.089060
C16	H35	1.090330
C16	H34	1.090888
C16	H33	1.091158
C17	H38	1.089857
C17	H36	1.087740
C17	H37	1.087565

Solvation input


CPCM Dielectric	-0.02050030Eh
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	-1103.93385404	Eh
Nuclear Repulsion	1378.80971283	Eh
Electronic Energy	-2482.74356687	Eh
One Electron Energy	-4246.46216478	Eh
Two Electron Energy	1763.71859791	Eh
Potential Energy	-2203.93460259	Eh
Kinetic Energy	1100.00074855	Eh
Virial Ratio	2.00357555
Dispersion correction	-0.015754637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58704	-12.13367	-0.54663
y	-6.50246	5.24212	-1.26034
z	5.87756	-5.83255	0.04500
μ [Debye]			3.49372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93385404	Eh
Final Single Point Energy	-1103.94960868
CPCM Dielectric	-0.0205003	Eh
Nuclear Repulsion	1378.80971283	Eh
Dispersion correction	-0.015754637	Eh

Report data

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