dimethametryn_CONF47_octanol

Title:	dimethametryn_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402837
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_CONF47_octanol
S	-1.855227	2.972342	0.097233
N	2.077184	0.162090	0.501385
N	0.073591	-0.963924	0.347248
N	0.178334	1.401938	0.322000
N	-1.960296	-1.976369	0.180635
N	-1.910558	0.316916	0.128500
C	3.742305	-1.280242	-0.637427
C	2.919896	-1.010946	0.635570
C	2.843463	-1.599552	-1.825650
C	4.704001	-0.148644	-0.983661
C	3.784949	-0.873889	1.882340
C	0.745094	0.183071	0.390364
C	-1.247397	-0.846440	0.217732
C	-1.132853	1.379714	0.191586
C	-3.385417	-2.049167	-0.055707
C	-3.764995	-1.951987	-1.524735
C	-3.609215	2.602431	-0.074710
H	4.338533	-2.173711	-0.420186
H	2.253453	-1.861963	0.777919
H	2.152860	-2.415274	-1.604188
H	2.251402	-0.733731	-2.129115
H	3.438143	-1.900659	-2.690351
H	4.173419	0.777788	-1.216596
H	5.409166	0.063611	-0.178483
H	5.294890	-0.405763	-1.864719
H	3.165734	-0.831753	2.779171
H	4.456153	-1.728357	1.980243
H	4.398660	0.028484	1.862112
H	2.522595	1.066751	0.541585
H	-1.431849	-2.834643	0.185465
H	-3.726951	-2.999406	0.354593
H	-3.883095	-1.265391	0.514543
H	-4.846607	-2.035695	-1.641316
H	-3.456869	-0.997782	-1.952635
H	-3.304015	-2.751320	-2.106657
H	-4.114926	3.564253	-0.149742
H	-3.996169	2.072764	0.792673
H	-3.815107	2.031935	-0.976597

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	1.800798
S1	C14	1.751340
N2	C12	1.336873
N2	H29	1.009167
N2	C8	1.450580
N3	C12	1.329802
N3	C13	1.332511
N4	C12	1.345930
N4	C14	1.317844
N5	C15	1.446419
N5	H30	1.007926
N5	C13	1.336541
N6	C14	1.318463
N6	C13	1.342066
C7	H18	1.095887
C7	C9	1.523729
C7	C8	1.539285
C7	C10	1.524877
C8	C11	1.523659
C8	H19	1.090247
C9	H22	1.091796
C9	H20	1.091504
C9	H21	1.091913
C10	H24	1.091156
C10	H25	1.091569
C10	H23	1.092727
C11	H26	1.090646
C11	H27	1.090970
C11	H28	1.091479
C15	H32	1.089575
C15	H31	1.089929
C15	C16	1.520384
C16	H34	1.090205
C16	H33	1.091092
C16	H35	1.090903
C17	H36	1.089254
C17	H38	1.086857
C17	H37	1.087490

Solvation input


CPCM Dielectric	-0.02074024Eh
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	-1103.93357006	Eh
Nuclear Repulsion	1386.60588933	Eh
Electronic Energy	-2490.53945939	Eh
One Electron Energy	-4261.95654843	Eh
Two Electron Energy	1771.41708904	Eh
Potential Energy	-2203.94751166	Eh
Kinetic Energy	1100.01394160	Eh
Virial Ratio	2.00356325
Dispersion correction	-0.016166309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.81588	-10.95182	-0.13595
y	-14.30376	12.69314	-1.61062
z	-6.32618	6.26661	-0.05956
μ [Debye]			4.11122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93357006	Eh
Final Single Point Energy	-1103.94973637
CPCM Dielectric	-0.02074024	Eh
Nuclear Repulsion	1386.60588933	Eh
Dispersion correction	-0.016166309	Eh

Report data

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