dimethametryn_CONF40_water

Title:	dimethametryn_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402820
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_CONF40_water
S	-1.696977	2.600127	-0.248926
N	1.759094	-0.941590	-0.600821
N	-0.400322	-1.591228	-0.314021
N	0.151646	0.708268	-0.477590
N	-2.587450	-2.190229	-0.100100
N	-2.098612	0.055840	-0.164562
C	3.614957	0.056413	0.716666
C	2.905930	-0.051519	-0.646172
C	2.721446	0.693336	1.773418
C	4.158749	-1.277426	1.216173
C	3.846134	-0.506204	-1.754508
C	0.475814	-0.596782	-0.453317
C	-1.673884	-1.215403	-0.188989
C	-1.130684	0.945195	-0.311160
C	-3.984900	-1.986505	0.217016
C	-4.257446	-1.807147	1.700298
C	-0.179492	3.557272	-0.407307
H	4.465673	0.726906	0.552305
H	2.532686	0.940014	-0.901647
H	3.276545	0.848509	2.700234
H	2.342709	1.665089	1.452059
H	1.863795	0.061527	2.013954
H	4.859489	-1.732749	0.515399
H	4.691256	-1.140195	2.158587
H	3.357953	-1.996648	1.403103
H	3.364746	-0.429305	-2.729528
H	4.741389	0.115843	-1.774529
H	4.164701	-1.541540	-1.622820
H	1.952810	-1.930089	-0.536688
H	-2.224551	-3.126607	-0.017144
H	-4.355095	-1.130055	-0.343180
H	-4.525232	-2.856295	-0.155123
H	-3.937750	-2.680944	2.269132
H	-3.740756	-0.934271	2.099492
H	-5.325775	-1.670901	1.872355
H	-0.468815	4.600736	-0.293534
H	0.280432	3.429627	-1.383689
H	0.534350	3.306459	0.373361

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	1.750246
S1	C17	1.801103
N2	C8	1.452417
N2	H29	1.009341
N2	C12	1.336958
N3	C13	1.333731
N3	C12	1.332644
N4	C14	1.314612
N4	C12	1.344927
N5	H30	1.007661
N5	C13	1.338951
N5	C15	1.447388
N6	C14	1.322622
N6	C13	1.340541
C7	C8	1.540031
C7	H18	1.095579
C7	C9	1.523403
C7	C10	1.524580
C8	H19	1.089824
C8	C11	1.522869
C9	H21	1.091337
C9	H20	1.091422
C9	H22	1.092065
C10	H24	1.091119
C10	H25	1.092473
C10	H23	1.090614
C11	H28	1.091214
C11	H26	1.090097
C11	H27	1.090332
C15	H31	1.088288
C15	C16	1.518742
C15	H32	1.089486
C16	H35	1.090639
C16	H33	1.090550
C16	H34	1.090063
C17	H38	1.087161
C17	H37	1.086805
C17	H36	1.088793

Solvation input


CPCM Dielectric	-0.02379976Eh
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	-1103.92170206	Eh
Nuclear Repulsion	1397.21229644	Eh
Electronic Energy	-2501.13399850	Eh
One Electron Energy	-4283.19245266	Eh
Two Electron Energy	1782.05845416	Eh
Potential Energy	-2203.93914510	Eh
Kinetic Energy	1100.01744304	Eh
Virial Ratio	2.00354927
Dispersion correction	-0.016599196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.99939	-15.69612	1.30327
y	-4.93258	4.11541	-0.81717
z	7.26290	-7.09883	0.16407
μ [Debye]			3.93215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92170206	Eh
Final Single Point Energy	-1103.93830126
CPCM Dielectric	-0.02379976	Eh
Nuclear Repulsion	1397.21229644	Eh
Dispersion correction	-0.016599196	Eh

Report data

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