dimethametryn_CONF16_water

Title:	dimethametryn_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402825
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_CONF16_water
S	-2.433782	2.699271	-0.162338
N	1.840638	0.367333	0.626865
N	0.016521	-0.932032	0.091037
N	-0.133700	1.430655	0.245332
N	-1.838906	-2.128249	-0.455383
N	-2.058881	0.156431	-0.264227
C	3.777790	-0.602108	-0.538447
C	2.817622	-0.706681	0.659388
C	4.834272	-1.701780	-0.502565
C	3.029417	-0.653729	-1.866289
C	3.537013	-0.679509	2.002337
C	0.548237	0.264989	0.306771
C	-1.288549	-0.935548	-0.195694
C	-1.406981	1.287384	-0.040169
C	-3.256046	-2.387813	-0.585578
C	-3.895001	-2.855115	0.710615
C	-1.307220	4.062935	0.177622
H	4.288613	0.366510	-0.466613
H	2.267497	-1.644581	0.575142
H	5.452909	-1.666342	-1.400559
H	5.505228	-1.614570	0.351524
H	4.370163	-2.690485	-0.463384
H	2.511607	-1.607723	-1.989308
H	2.291659	0.143124	-1.963927
H	3.725156	-0.551531	-2.700516
H	4.133231	0.229070	2.114409
H	2.821164	-0.716646	2.823389
H	4.204343	-1.532234	2.114728
H	2.191438	1.305453	0.752199
H	-1.240298	-2.925179	-0.302370
H	-3.743539	-1.486368	-0.947266
H	-3.388528	-3.146768	-1.357430
H	-4.953354	-3.067033	0.555504
H	-3.422813	-3.768433	1.075249
H	-3.813670	-2.096280	1.489837
H	-0.501856	4.111307	-0.550688
H	-0.895495	4.007301	1.182138
H	-1.903553	4.970380	0.096676

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	1.750049
S1	C17	1.801192
N2	C12	1.335378
N2	H29	1.009375
N2	C8	1.452261
N3	C12	1.327450
N3	C13	1.336202
N4	C12	1.351884
N4	C14	1.312738
N5	C13	1.338980
N5	H30	1.008386
N5	C15	1.446586
N6	C13	1.338105
N6	C14	1.324474
C7	H18	1.097416
C7	C10	1.525087
C7	C9	1.525359
C7	C8	1.538722
C8	C11	1.523737
C8	H19	1.090592
C9	H21	1.089613
C9	H20	1.091037
C9	H22	1.092918
C10	H25	1.091069
C10	H24	1.090319
C10	H23	1.092413
C11	H26	1.092498
C11	H27	1.089929
C11	H28	1.088623
C15	H31	1.086771
C15	H32	1.090559
C15	C16	1.518799
C16	H35	1.090703
C16	H33	1.090449
C16	H34	1.090903
C17	H37	1.087044
C17	H38	1.088863
C17	H36	1.086916

Solvation input


CPCM Dielectric	-0.02389666Eh
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	-1103.92200802	Eh
Nuclear Repulsion	1377.08423521	Eh
Electronic Energy	-2481.00624323	Eh
One Electron Energy	-4242.95743655	Eh
Two Electron Energy	1761.95119331	Eh
Potential Energy	-2203.93699633	Eh
Kinetic Energy	1100.01498830	Eh
Virial Ratio	2.00355179
Dispersion correction	-0.015395861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70155	-17.26560	1.43595
y	-12.53178	11.87191	-0.65987
z	0.87643	-0.54207	0.33435
μ [Debye]			4.10575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92200802	Eh
Final Single Point Energy	-1103.93740388
CPCM Dielectric	-0.02389666	Eh
Nuclear Repulsion	1377.08423521	Eh
Dispersion correction	-0.015395861	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License