dimethametryn_CONF19_water

Title:	dimethametryn_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402824
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_CONF19_water
S	-1.697136	2.588744	-0.406093
N	1.730191	-0.988992	-0.388424
N	-0.391687	-1.555956	0.209464
N	0.135367	0.673411	-0.396516
N	-2.528305	-2.062800	0.813677
N	-2.080630	0.108984	0.200036
C	3.751153	0.117322	0.530828
C	2.853341	-0.120612	-0.696597
C	2.998214	0.833065	1.645198
C	4.400047	-1.157478	1.057664
C	3.620051	-0.680989	-1.887005
C	0.464686	-0.612312	-0.179834
C	-1.649061	-1.146973	0.386041
C	-1.131913	0.947495	-0.181660
C	-3.960723	-1.866851	0.882827
C	-4.672197	-2.101978	-0.438023
C	-0.196742	3.474467	-0.863166
H	4.549275	0.783434	0.185296
H	2.436599	0.843548	-0.985245
H	2.566786	1.774974	1.301208
H	2.188125	0.218833	2.045006
H	3.668263	1.063260	2.475663
H	5.006887	-1.659352	0.303142
H	5.056748	-0.929412	1.898529
H	3.655892	-1.871196	1.418112
H	4.498340	-0.069710	-2.097938
H	3.960533	-1.702977	-1.712617
H	2.995305	-0.686717	-2.780403
H	1.938256	-1.956489	-0.189242
H	-2.192157	-3.012839	0.839131
H	-4.343468	-2.554856	1.636467
H	-4.161797	-0.862647	1.249137
H	-4.318074	-1.418647	-1.210020
H	-4.519873	-3.121954	-0.792267
H	-5.745512	-1.947377	-0.320716
H	-0.490850	4.514980	-0.994701
H	0.219121	3.110188	-1.798927
H	0.554341	3.423390	-0.078870

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	1.801278
S1	C14	1.750299
N2	C8	1.452763
N2	H29	1.009463
N2	C12	1.336750
N3	C13	1.333955
N3	C12	1.332438
N4	C14	1.314262
N4	C12	1.344800
N5	C13	1.339657
N5	H30	1.008076
N5	C15	1.447411
N6	C13	1.340999
N6	C14	1.322443
C7	C8	1.539237
C7	H18	1.095489
C7	C9	1.523491
C7	C10	1.524380
C8	H19	1.089310
C8	C11	1.522806
C9	H20	1.091628
C9	H22	1.091617
C9	H21	1.092415
C10	H23	1.090613
C10	H25	1.092283
C10	H24	1.091020
C11	H27	1.091237
C11	H28	1.090184
C11	H26	1.090663
C15	H31	1.089871
C15	C16	1.518593
C15	H32	1.087676
C16	H34	1.090432
C16	H35	1.090719
C16	H33	1.090103
C17	H38	1.087131
C17	H37	1.086872
C17	H36	1.089251

Solvation input


CPCM Dielectric	-0.02376117Eh
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	-1103.92193881	Eh
Nuclear Repulsion	1393.18018399	Eh
Electronic Energy	-2497.10212280	Eh
One Electron Energy	-4275.12289452	Eh
Two Electron Energy	1778.02077172	Eh
Potential Energy	-2203.93772732	Eh
Kinetic Energy	1100.01578851	Eh
Virial Ratio	2.00355099
Dispersion correction	-0.016411852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.69242	-15.43540	1.25702
y	-5.43568	4.58837	-0.84730
z	0.64373	-0.77147	-0.12775
μ [Debye]			3.86682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92193881	Eh
Final Single Point Energy	-1103.93835066
CPCM Dielectric	-0.02376117	Eh
Nuclear Repulsion	1393.18018399	Eh
Dispersion correction	-0.016411852	Eh

Report data

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