dimethametryn_CONF63_octanol

Title:	dimethametryn_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402830
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_CONF63_octanol
S	-2.424607	2.714654	-0.438470
N	1.832871	0.446202	0.592963
N	-0.001932	-0.886120	0.228281
N	-0.139744	1.477633	0.106755
N	-1.876237	-2.123452	-0.141511
N	-2.072095	0.165619	-0.246924
C	3.269155	-1.242518	-0.512004
C	2.756297	-0.652624	0.815125
C	4.098006	-0.253798	-1.322194
C	4.035929	-2.539542	-0.281698
C	3.857954	-0.167876	1.746080
C	0.534984	0.325303	0.300815
C	-1.309643	-0.916268	-0.047506
C	-1.414441	1.310693	-0.158595
C	-3.277468	-2.389075	-0.378631
C	-4.046661	-2.714472	0.890059
C	-1.258273	4.078806	-0.286806
H	2.377092	-1.492821	-1.095534
H	2.201820	-1.442198	1.328034
H	5.048019	-0.021224	-0.836456
H	4.333059	-0.666597	-2.304915
H	3.569148	0.686650	-1.488843
H	4.988022	-2.370823	0.225002
H	3.459404	-3.245118	0.320939
H	4.259076	-3.029467	-1.230976
H	4.408499	0.676296	1.326343
H	3.439520	0.151009	2.701427
H	4.574817	-0.961451	1.952573
H	2.196999	1.386812	0.595853
H	-1.276376	-2.908430	0.059327
H	-3.714223	-1.526927	-0.877402
H	-3.344288	-3.225822	-1.076622
H	-5.089313	-2.932067	0.653247
H	-3.632402	-3.590143	1.391581
H	-4.030080	-1.880425	1.592376
H	-0.463981	4.013954	-1.026689
H	-0.828335	4.135989	0.710564
H	-1.830492	4.987649	-0.471082

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	1.801180
S1	C14	1.752105
N2	C12	1.335843
N2	C8	1.452408
N2	H29	1.008635
N3	C12	1.327059
N3	C13	1.336815
N4	C12	1.349363
N4	C14	1.312681
N5	C13	1.336847
N5	H30	1.008147
N5	C15	1.445763
N6	C13	1.338499
N6	C14	1.323444
C7	C8	1.540217
C7	C10	1.524223
C7	H18	1.094959
C7	C9	1.523473
C8	C11	1.521613
C8	H19	1.092679
C9	H20	1.092042
C9	H22	1.091744
C9	H21	1.091510
C10	H24	1.092424
C10	H23	1.091646
C10	H25	1.091306
C11	H26	1.091744
C11	H27	1.090625
C11	H28	1.089171
C15	H31	1.087578
C15	H32	1.091697
C15	C16	1.518919
C16	H35	1.090485
C16	H33	1.091124
C16	H34	1.090841
C17	H36	1.087443
C17	H38	1.089673
C17	H37	1.087595

Solvation input


CPCM Dielectric	-0.02049323Eh
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	-1103.93422712	Eh
Nuclear Repulsion	1374.28720873	Eh
Electronic Energy	-2478.22143584	Eh
One Electron Energy	-4237.27004400	Eh
Two Electron Energy	1759.04860816	Eh
Potential Energy	-2203.94320810	Eh
Kinetic Energy	1100.00898098	Eh
Virial Ratio	2.00356838
Dispersion correction	-0.015258470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.54364	-18.25416	1.28948
y	-12.42593	11.72149	-0.70444
z	1.91553	-1.62421	0.29132
μ [Debye]			3.80749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93422712	Eh
Final Single Point Energy	-1103.94948559
CPCM Dielectric	-0.02049323	Eh
Nuclear Repulsion	1374.28720873	Eh
Dispersion correction	-0.015258470	Eh

Report data

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