dimethametryn_CONF30_octanol

Title:	dimethametryn_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402842
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_CONF30_octanol
S	-2.317727	2.702462	0.099641
N	1.856363	0.140321	0.651595
N	-0.011632	-1.030512	-0.012074
N	-0.082970	1.302389	0.400949
N	-1.914352	-2.099076	-0.654054
N	-2.044472	0.162567	-0.256500
C	3.763612	-0.963232	-0.482802
C	2.763624	-0.991069	0.687414
C	3.060924	-1.133936	-1.823969
C	4.636244	0.287287	-0.491360
C	3.447731	-1.049798	2.047617
C	0.557819	0.115627	0.336637
C	-1.315721	-0.959068	-0.295439
C	-1.356157	1.239090	0.087751
C	-3.322499	-2.264720	-0.934025
C	-4.092093	-2.865380	0.230832
C	-1.114404	3.959929	0.567656
H	4.416787	-1.830745	-0.335790
H	2.152913	-1.887488	0.575919
H	3.788781	-1.222443	-2.632712
H	2.438373	-2.030353	-1.844953
H	2.423246	-0.279437	-2.058911
H	4.042572	1.192359	-0.640898
H	5.203856	0.408512	0.432516
H	5.359920	0.243297	-1.307172
H	3.979844	-0.126153	2.282331
H	2.719027	-1.221519	2.840538
H	4.171891	-1.865162	2.077650
H	2.220768	1.042599	0.918793
H	-1.337486	-2.925573	-0.631505
H	-3.737336	-1.295659	-1.202361
H	-3.419705	-2.904974	-1.812583
H	-5.136808	-3.016810	-0.044380
H	-3.682070	-3.834645	0.519538
H	-4.066329	-2.212057	1.103787
H	-0.299731	4.022091	-0.150003
H	-0.714931	3.784359	1.563631
H	-1.651139	4.907946	0.568478

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	1.802290
S1	C14	1.751061
N2	C12	1.336422
N2	H29	1.009104
N2	C8	1.450672
N3	C12	1.326465
N3	C13	1.336431
N4	C12	1.350241
N4	C14	1.312671
N5	H30	1.008157
N5	C15	1.445233
N5	C13	1.336631
N6	C13	1.338155
N6	C14	1.323325
C7	C10	1.524912
C7	C9	1.523693
C7	H18	1.095823
C7	C8	1.539531
C8	H19	1.090397
C8	C11	1.523681
C9	H20	1.091638
C9	H21	1.091592
C9	H22	1.091787
C10	H24	1.091066
C10	H25	1.091417
C10	H23	1.092686
C11	H28	1.090930
C11	H27	1.090514
C11	H26	1.091492
C15	H31	1.087738
C15	H32	1.091439
C15	C16	1.519855
C16	H35	1.090663
C16	H33	1.090918
C16	H34	1.091304
C17	H37	1.087368
C17	H38	1.089413
C17	H36	1.087470

Solvation input


CPCM Dielectric	-0.02051056Eh
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	-1103.93351952	Eh
Nuclear Repulsion	1381.31314666	Eh
Electronic Energy	-2485.24666618	Eh
One Electron Energy	-4251.36672978	Eh
Two Electron Energy	1766.12006360	Eh
Potential Energy	-2203.94647264	Eh
Kinetic Energy	1100.01295312	Eh
Virial Ratio	2.00356411
Dispersion correction	-0.015586190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.88649	-16.56563	1.32086
y	-10.34687	9.52449	-0.82238
z	-0.13346	0.37391	0.24046
μ [Debye]			4.00186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93351952	Eh
Final Single Point Energy	-1103.94910571
CPCM Dielectric	-0.02051056	Eh
Nuclear Repulsion	1381.31314666	Eh
Dispersion correction	-0.015586190	Eh

Report data

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