dimethametryn_CONF20_octanol

Title:	dimethametryn_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402845
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_CONF20_octanol
S	-2.462997	2.692060	-0.200203
N	1.892761	0.470720	0.384149
N	0.021678	-0.870233	0.438575
N	-0.131336	1.474172	0.130803
N	-1.886171	-2.107914	0.479716
N	-2.094077	0.159483	0.149180
C	3.710717	-0.760373	-0.720124
C	2.866550	-0.590454	0.554939
C	4.743551	-1.870898	-0.556146
C	2.833654	-1.040232	-1.935889
C	3.702063	-0.305709	1.797777
C	0.565778	0.334908	0.323748
C	-1.311004	-0.907628	0.352297
C	-1.429753	1.300192	0.053303
C	-3.293284	-2.397626	0.318149
C	-3.634593	-2.941592	-1.059613
C	-1.282347	4.052602	-0.228012
H	4.247722	0.181480	-0.892300
H	2.305150	-1.512381	0.715518
H	5.283093	-2.033796	-1.490695
H	5.488625	-1.643298	0.206159
H	4.266862	-2.816809	-0.285411
H	2.243304	-1.949497	-1.798281
H	2.144284	-0.223273	-2.149417
H	3.446538	-1.181345	-2.828024
H	4.359068	-1.140027	2.039732
H	4.325055	0.582401	1.665460
H	3.057634	-0.138855	2.661560
H	2.240417	1.413266	0.285015
H	-1.255069	-2.888229	0.575665
H	-3.574294	-3.124475	1.082878
H	-3.861106	-1.491447	0.521795
H	-3.086548	-3.861913	-1.270683
H	-4.699765	-3.170077	-1.122208
H	-3.401009	-2.219771	-1.843851
H	-1.866868	4.958977	-0.381365
H	-0.571440	3.954429	-1.045045
H	-0.747496	4.140359	0.715190

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	1.751900
S1	C17	1.801605
N2	C12	1.335282
N2	C8	1.450353
N2	H29	1.009498
N3	C12	1.327251
N3	C13	1.335995
N4	C12	1.349488
N4	C14	1.312312
N5	C13	1.337064
N5	C15	1.445685
N5	H30	1.008160
N6	C13	1.339099
N6	C14	1.323532
C7	C8	1.538595
C7	H18	1.097773
C7	C9	1.525418
C7	C10	1.525007
C8	C11	1.524404
C8	H19	1.091286
C9	H21	1.089975
C9	H22	1.093287
C9	H20	1.091340
C10	H25	1.091533
C10	H23	1.092800
C10	H24	1.090068
C11	H27	1.092871
C11	H28	1.090527
C11	H26	1.089167
C15	H32	1.088602
C15	H31	1.091827
C15	C16	1.520072
C16	H35	1.091154
C16	H34	1.091199
C16	H33	1.091739
C17	H37	1.087460
C17	H36	1.089356
C17	H38	1.087840

Solvation input


CPCM Dielectric	-0.02061069Eh
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	-1103.93313110	Eh
Nuclear Repulsion	1376.91222289	Eh
Electronic Energy	-2480.84535399	Eh
One Electron Energy	-4242.55269154	Eh
Two Electron Energy	1761.70733755	Eh
Potential Energy	-2203.94136944	Eh
Kinetic Energy	1100.00823834	Eh
Virial Ratio	2.00356806
Dispersion correction	-0.015362786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10658	-17.68626	1.42032
y	-13.23348	12.57650	-0.65698
z	-4.17228	4.26571	0.09343
μ [Debye]			3.98476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.9331311	Eh
Final Single Point Energy	-1103.94849389
CPCM Dielectric	-0.02061069	Eh
Nuclear Repulsion	1376.91222289	Eh
Dispersion correction	-0.015362786	Eh

Report data

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