dimethametryn_CONF30_water

Title:	dimethametryn_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402821
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_water
S	-2.272474	2.708815	0.010340
N	1.835526	0.093577	0.730649
N	-0.028396	-1.063244	0.019339
N	-0.064949	1.282156	0.367926
N	-1.912056	-2.102912	-0.716339
N	-2.028538	0.164327	-0.326286
C	3.737457	-0.940776	-0.474702
C	2.763721	-1.021478	0.714853
C	3.009867	-1.077949	-1.806206
C	4.594292	0.320644	-0.463019
C	3.481227	-1.100442	2.055791
C	0.553918	0.081065	0.354281
C	-1.317241	-0.969827	-0.323510
C	-1.330395	1.234267	0.024215
C	-3.329894	-2.273934	-0.946023
C	-4.060745	-2.843723	0.256940
C	-1.080368	3.959696	0.519510
H	4.405025	-1.803011	-0.369362
H	2.171246	-1.927783	0.592486
H	3.722309	-1.099736	-2.632565
H	2.425071	-1.997763	-1.854553
H	2.333378	-0.239682	-1.985792
H	3.988818	1.221495	-0.585810
H	5.169690	0.427138	0.457278
H	5.308374	0.301176	-1.287654
H	4.003335	-0.173164	2.296747
H	2.775388	-1.302347	2.861730
H	4.218156	-1.904433	2.047731
H	2.216233	1.003151	0.945121
H	-1.360259	-2.941241	-0.618502
H	-3.754109	-1.314988	-1.229781
H	-3.454750	-2.937339	-1.802538
H	-5.118209	-2.979156	0.027417
H	-3.654838	-3.815860	0.540066
H	-3.984284	-2.179679	1.118570
H	-0.253068	4.036819	-0.181096
H	-0.701254	3.771636	1.520609
H	-1.620613	4.905364	0.524026

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	1.749856
S1	C17	1.801409
N2	C12	1.335788
N2	H29	1.009089
N2	C8	1.450911
N3	C12	1.326921
N3	C13	1.336934
N4	C12	1.351222
N4	C14	1.312168
N5	H30	1.008389
N5	C15	1.446467
N5	C13	1.338656
N6	C14	1.324774
N6	C13	1.338752
C7	C10	1.524953
C7	H18	1.095533
C7	C9	1.523518
C7	C8	1.539388
C8	H19	1.089674
C8	C11	1.522880
C9	H20	1.091292
C9	H21	1.091046
C9	H22	1.092053
C10	H24	1.090583
C10	H25	1.091016
C10	H23	1.092341
C11	H28	1.090656
C11	H27	1.090189
C11	H26	1.091101
C15	H31	1.086303
C15	H32	1.090556
C15	C16	1.518526
C16	H35	1.090508
C16	H33	1.090529
C16	H34	1.090858
C17	H37	1.086873
C17	H38	1.089116
C17	H36	1.086840

Solvation input


CPCM Dielectric	-0.02371985Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1103.92210078	Eh
Nuclear Repulsion	1383.22026005	Eh
Electronic Energy	-2487.14236083	Eh
One Electron Energy	-4255.22086077	Eh
Two Electron Energy	1768.07849994	Eh
Potential Energy	-2203.94298317	Eh
Kinetic Energy	1100.02088239	Eh
Virial Ratio	2.00354649
Dispersion correction	-0.015670130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74975	-16.36057	1.38918
y	-10.15854	9.33513	-0.82341
z	0.30512	0.00407	0.30919
μ [Debye]			4.17926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92210078	Eh
Final Single Point Energy	-1103.93777091
CPCM Dielectric	-0.02371985	Eh
Nuclear Repulsion	1383.22026005	Eh
Dispersion correction	-0.015670130	Eh

Report data

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