dimethametryn_CONF5_octanol

Title:	dimethametryn_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402835
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_CONF5_octanol
S	-1.178847	2.699498	-0.113502
N	1.815179	-1.138583	-0.431001
N	-0.406183	-1.615556	-0.332037
N	0.346309	0.629432	-0.285985
N	-2.641440	-2.032903	-0.216834
N	-1.965216	0.161540	-0.148685
C	3.848855	-0.481542	0.789365
C	3.020275	-0.332846	-0.498320
C	5.129623	0.344275	0.723537
C	3.039619	-0.088090	2.020653
C	3.793646	-0.704778	-1.758292
C	0.558131	-0.693381	-0.350394
C	-1.645091	-1.141606	-0.230593
C	-0.926156	0.968181	-0.189379
C	-4.039571	-1.718339	-0.025323
C	-4.438703	-1.578704	1.434574
C	-2.971902	2.837398	-0.001088
H	4.129170	-1.538602	0.884740
H	2.701558	0.707793	-0.578590
H	5.667900	0.292427	1.671518
H	5.814775	-0.002029	-0.050396
H	4.911312	1.397754	0.529122
H	3.642528	-0.188690	2.925055
H	2.708606	0.951799	1.962827
H	2.156793	-0.712840	2.155140
H	4.634112	-0.033031	-1.926329
H	4.186179	-1.723180	-1.700907
H	3.147339	-0.642249	-2.634638
H	1.922220	-2.141323	-0.476347
H	-2.364124	-3.001510	-0.212393
H	-4.276984	-0.804813	-0.568800
H	-4.613489	-2.518306	-0.493078
H	-3.898118	-0.764228	1.918310
H	-5.505538	-1.365027	1.516202
H	-4.239194	-2.497005	1.989380
H	-3.190137	3.903889	0.042698
H	-3.356560	2.366740	0.900735
H	-3.464625	2.417313	-0.874961

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	1.801860
S1	C14	1.751305
N2	C12	1.335991
N2	H29	1.009456
N2	C8	1.451207
N3	C12	1.334408
N3	C13	1.330343
N4	C12	1.341213
N4	C14	1.320322
N5	H30	1.007533
N5	C13	1.336904
N5	C15	1.445821
N6	C14	1.316044
N6	C13	1.344388
C7	H18	1.097747
C7	C8	1.538437
C7	C9	1.525344
C7	C10	1.525037
C8	C11	1.524456
C8	H19	1.091308
C9	H20	1.091375
C9	H22	1.093286
C9	H21	1.090106
C10	H23	1.091587
C10	H24	1.092832
C10	H25	1.089854
C11	H27	1.092940
C11	H28	1.090690
C11	H26	1.088974
C15	H31	1.089157
C15	C16	1.519902
C15	H32	1.090011
C16	H35	1.091279
C16	H34	1.091081
C16	H33	1.090690
C17	H36	1.089471
C17	H37	1.087550
C17	H38	1.087613

Solvation input


CPCM Dielectric	-0.02043960Eh
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	-1103.93303851	Eh
Nuclear Repulsion	1382.88686006	Eh
Electronic Energy	-2486.81989856	Eh
One Electron Energy	-4254.67446045	Eh
Two Electron Energy	1767.85456189	Eh
Potential Energy	-2203.94574052	Eh
Kinetic Energy	1100.01270201	Eh
Virial Ratio	2.00356390
Dispersion correction	-0.015912471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25874	-10.76246	-0.50371
y	-5.13164	3.84264	-1.28900
z	6.03566	-5.97254	0.06312
μ [Debye]			3.52132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93303851	Eh
Final Single Point Energy	-1103.94895098
CPCM Dielectric	-0.0204396	Eh
Nuclear Repulsion	1382.88686006	Eh
Dispersion correction	-0.015912471	Eh

Report data

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