dimethametryn_CONF22_water

Title:	dimethametryn_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402823
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_CONF22_water
S	-1.682924	2.608742	-0.317558
N	1.758842	-0.951365	-0.557784
N	-0.406202	-1.589641	-0.279623
N	0.156827	0.704537	-0.472522
N	-2.597201	-2.178017	-0.084124
N	-2.099325	0.066553	-0.175546
C	3.631114	0.065979	0.720440
C	2.904491	-0.062306	-0.630911
C	2.750555	0.718524	1.778492
C	4.184086	-1.259746	1.231029
C	3.830997	-0.529682	-1.745577
C	0.475343	-0.601140	-0.425739
C	-1.679737	-1.206511	-0.174115
C	-1.126614	0.949451	-0.329081
C	-3.996423	-1.970261	0.219095
C	-4.288362	-1.870475	1.707028
C	-0.153349	3.546830	-0.481774
H	4.478689	0.735017	0.535118
H	2.526405	0.925125	-0.894351
H	3.313585	0.877570	2.699824
H	2.377575	1.690555	1.451013
H	1.889311	0.096219	2.030685
H	4.875916	-1.722658	0.526338
H	4.729559	-1.108646	2.163877
H	3.387680	-1.978191	1.438827
H	4.727440	0.089918	-1.781015
H	4.148457	-1.564653	-1.608215
H	3.338871	-0.460229	-2.715788
H	1.950147	-1.939270	-0.479263
H	-2.235403	-3.112933	0.020032
H	-4.339691	-1.075489	-0.295716
H	-4.548149	-2.806496	-0.209915
H	-3.762025	-1.030727	2.161700
H	-5.356612	-1.726517	1.872520
H	-3.990325	-2.780780	2.228821
H	-0.437153	4.597200	-0.438099
H	0.335333	3.358685	-1.434295
H	0.534025	3.336488	0.334031

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	1.750103
S1	C17	1.801826
N2	C8	1.451993
N2	H29	1.009316
N2	C12	1.336960
N3	C13	1.334096
N3	C12	1.332519
N4	C12	1.344780
N4	C14	1.314450
N5	H30	1.007876
N5	C13	1.339277
N5	C15	1.446695
N6	C14	1.322592
N6	C13	1.340428
C7	C8	1.539671
C7	H18	1.095600
C7	C9	1.523376
C7	C10	1.524476
C8	H19	1.089665
C8	C11	1.522936
C9	H21	1.091421
C9	H20	1.091399
C9	H22	1.092065
C10	H24	1.091136
C10	H25	1.092523
C10	H23	1.090645
C11	H27	1.091244
C11	H28	1.090101
C11	H26	1.090307
C15	H31	1.087879
C15	C16	1.519582
C15	H32	1.089835
C16	H34	1.090536
C16	H35	1.090756
C16	H33	1.090382
C17	H38	1.087320
C17	H36	1.088912
C17	H37	1.086971

Solvation input


CPCM Dielectric	-0.02373997Eh
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	-1103.92180113	Eh
Nuclear Repulsion	1395.79997517	Eh
Electronic Energy	-2499.72177630	Eh
One Electron Energy	-4280.35668633	Eh
Two Electron Energy	1780.63491003	Eh
Potential Energy	-2203.93835551	Eh
Kinetic Energy	1100.01655438	Eh
Virial Ratio	2.00355017
Dispersion correction	-0.016532214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02371	-15.72420	1.29951
y	-5.04513	4.22626	-0.81886
z	7.29474	-7.12977	0.16498
μ [Debye]			3.92663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92180113	Eh
Final Single Point Energy	-1103.93833334
CPCM Dielectric	-0.02373997	Eh
Nuclear Repulsion	1395.79997517	Eh
Dispersion correction	-0.016532214	Eh

Report data

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