dimethametryn_CONF73_octanol

Title:	dimethametryn_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402826
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_CONF73_octanol
S	-1.974667	2.480902	-0.367394
N	1.697699	-0.815335	0.087249
N	-0.428446	-1.617818	-0.073990
N	-0.006278	0.713306	-0.128260
N	-2.578357	-2.353010	-0.248842
N	-2.224254	-0.084342	-0.272936
C	3.900125	-0.253262	0.986572
C	2.752190	0.184733	0.061312
C	4.660769	-1.478013	0.487709
C	4.864040	0.899783	1.240939
C	3.182803	0.484290	-1.370050
C	0.390672	-0.568739	-0.043032
C	-1.724029	-1.325786	-0.192016
C	-1.307719	0.866196	-0.238219
C	-4.019016	-2.238078	-0.298605
C	-4.666466	-2.110341	1.069402
C	-0.507464	3.521866	-0.270999
H	3.436742	-0.510000	1.945565
H	2.329372	1.096271	0.486893
H	4.013736	-2.336330	0.292690
H	5.212383	-1.266741	-0.430513
H	5.388975	-1.800662	1.233834
H	4.341840	1.790997	1.594841
H	5.596489	0.626150	2.002279
H	5.421107	1.175400	0.343448
H	2.344825	0.884499	-1.942339
H	3.979322	1.228960	-1.400162
H	3.537901	-0.410345	-1.883706
H	1.959372	-1.789497	0.067426
H	-2.178012	-3.268586	-0.118457
H	-4.284821	-1.385891	-0.922047
H	-4.394318	-3.126830	-0.806733
H	-4.431362	-2.967518	1.701708
H	-4.335322	-1.207304	1.582949
H	-5.751843	-2.058133	0.970404
H	0.002247	3.413097	0.682861
H	-0.857740	4.548807	-0.362870
H	0.185711	3.316762	-1.082884

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	1.801550
S1	C14	1.751794
N2	C12	1.336451
N2	C8	1.453534
N2	H29	1.008889
N3	C12	1.331345
N3	C13	1.333322
N4	C12	1.344795
N4	C14	1.314996
N5	C13	1.337271
N5	H30	1.007748
N5	C15	1.446093
N6	C13	1.340879
N6	C14	1.320895
C7	C8	1.538083
C7	C9	1.525601
C7	H18	1.095585
C7	C10	1.524253
C8	H19	1.091236
C8	C11	1.524454
C9	H20	1.092425
C9	H22	1.091370
C9	H21	1.091808
C10	H24	1.091327
C10	H23	1.091880
C10	H25	1.091686
C11	H27	1.090817
C11	H26	1.090820
C11	H28	1.091013
C15	H31	1.088832
C15	H32	1.090379
C15	C16	1.518865
C16	H33	1.090797
C16	H35	1.091132
C16	H34	1.090350
C17	H36	1.086961
C17	H37	1.088918
C17	H38	1.087068

Solvation input


CPCM Dielectric	-0.02062694Eh
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	-1103.93285508	Eh
Nuclear Repulsion	1373.48636842	Eh
Electronic Energy	-2477.41922349	Eh
One Electron Energy	-4235.61647525	Eh
Two Electron Energy	1758.19725175	Eh
Potential Energy	-2203.94543322	Eh
Kinetic Energy	1100.01257814	Eh
Virial Ratio	2.00356385
Dispersion correction	-0.015586643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28615	-19.06026	1.22589
y	-3.35129	2.58815	-0.76314
z	3.67917	-3.48712	0.19205
μ [Debye]			3.70271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93285508	Eh
Final Single Point Energy	-1103.94844172
CPCM Dielectric	-0.02062694	Eh
Nuclear Repulsion	1373.48636842	Eh
Dispersion correction	-0.015586643	Eh

Report data

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