dimethametryn_CONF18_octanol

Title:	dimethametryn_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402846
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_CONF18_octanol
S	-1.962501	2.996567	0.315596
N	2.032212	0.272744	0.572937
N	0.106424	-0.862500	0.018035
N	0.101883	1.466069	0.447221
N	-1.848859	-1.892682	-0.515389
N	-1.915554	0.371263	-0.110310
C	3.918980	-0.734079	-0.637698
C	2.925167	-0.869277	0.528859
C	4.862567	-1.930686	-0.703639
C	3.194786	-0.567875	-1.969270
C	3.605426	-1.016928	1.885198
C	0.716908	0.273885	0.340623
C	-1.207018	-0.765681	-0.190612
C	-1.191649	1.429302	0.199886
C	-3.277268	-2.036513	-0.682069
C	-3.993194	-2.443655	0.595869
C	-3.666738	2.641894	-0.148668
H	4.520958	0.166172	-0.458596
H	2.306704	-1.750093	0.348545
H	4.306702	-2.868443	-0.786319
H	5.512313	-1.859429	-1.577653
H	5.510806	-2.003788	0.169658
H	2.537809	-1.417222	-2.172750
H	2.589574	0.337848	-2.003343
H	3.910072	-0.504674	-2.791198
H	4.195120	-1.930652	1.945098
H	4.272348	-0.175327	2.089170
H	2.862145	-1.056287	2.682468
H	2.432500	1.168458	0.810679
H	-1.288188	-2.730475	-0.508150
H	-3.683140	-1.101048	-1.062329
H	-3.442578	-2.788223	-1.454910
H	-3.883030	-1.685379	1.372212
H	-5.059465	-2.576938	0.407131
H	-3.604868	-3.386623	0.984312
H	-4.192720	3.595150	-0.113600
H	-4.142015	1.955527	0.547889
H	-3.732034	2.246208	-1.159600

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	1.750406
S1	C17	1.801599
N2	C12	1.335663
N2	C8	1.450353
N2	H29	1.009483
N3	C12	1.329708
N3	C13	1.333431
N4	C12	1.345705
N4	C14	1.317479
N5	H30	1.008118
N5	C15	1.445276
N5	C13	1.337001
N6	C14	1.318979
N6	C13	1.342056
C7	C8	1.538440
C7	H18	1.097683
C7	C10	1.524849
C7	C9	1.525311
C8	C11	1.524536
C8	H19	1.091259
C9	H22	1.090048
C9	H21	1.091397
C9	H20	1.093257
C10	H25	1.091418
C10	H24	1.089852
C10	H23	1.092892
C11	H26	1.089137
C11	H28	1.090713
C11	H27	1.093015
C15	H31	1.088313
C15	H32	1.090724
C15	C16	1.520342
C16	H33	1.090792
C16	H34	1.091018
C16	H35	1.091272
C17	H36	1.089304
C17	H38	1.087573
C17	H37	1.087281

Solvation input


CPCM Dielectric	-0.02084113Eh
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	-1103.93321702	Eh
Nuclear Repulsion	1376.92400993	Eh
Electronic Energy	-2480.85722695	Eh
One Electron Energy	-4242.57997783	Eh
Two Electron Energy	1761.72275088	Eh
Potential Energy	-2203.94709564	Eh
Kinetic Energy	1100.01387862	Eh
Virial Ratio	2.00356299
Dispersion correction	-0.015652958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.35705	-11.42171	-0.06467
y	-17.02856	15.49221	-1.53635
z	-2.85902	2.62143	-0.23759
μ [Debye]			3.95492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93321702	Eh
Final Single Point Energy	-1103.94886998
CPCM Dielectric	-0.02084113	Eh
Nuclear Repulsion	1376.92400993	Eh
Dispersion correction	-0.015652958	Eh

Report data

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