dimethametryn_CONF70_water

Title:	dimethametryn_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402812
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_CONF70_water
S	-2.457844	2.675364	-0.318032
N	1.797374	0.209054	0.059336
N	-0.142196	-0.988178	0.372805
N	-0.173854	1.338745	-0.085375
N	-2.115629	-2.089524	0.646436
N	-2.206651	0.156101	0.152215
C	3.888023	-0.854074	-0.643404
C	2.691005	-0.907010	0.320090
C	4.808255	0.340718	-0.413883
C	4.683580	-2.153737	-0.594595
C	3.080375	-0.956817	1.792771
C	0.463902	0.166794	0.127463
C	-1.477630	-0.943594	0.373047
C	-1.482731	1.246046	-0.057810
C	-3.534774	-2.303797	0.459134
C	-3.912766	-2.622804	-0.976898
C	-1.232876	3.974222	-0.555208
H	3.466766	-0.767056	-1.650439
H	2.133450	-1.813515	0.083936
H	5.305934	0.287311	0.555846
H	5.587805	0.366724	-1.176706
H	4.286319	1.298256	-0.467325
H	5.194977	-2.286030	0.360389
H	4.042539	-3.022934	-0.752925
H	5.447085	-2.162487	-1.373810
H	3.596668	-0.048353	2.105786
H	2.192928	-1.064942	2.417050
H	3.732417	-1.804504	2.003669
H	2.201164	1.127544	-0.042297
H	-1.531941	-2.910437	0.688390
H	-3.825385	-3.127451	1.110447
H	-4.074255	-1.426554	0.809221
H	-3.412331	-3.527786	-1.323488
H	-4.988225	-2.785028	-1.057751
H	-3.645353	-1.808100	-1.650311
H	-0.616624	4.113524	0.329269
H	-1.796696	4.889006	-0.732110
H	-0.603456	3.782365	-1.420173

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	1.801064
S1	C14	1.749717
N2	C12	1.335880
N2	H29	1.008464
N2	C8	1.453330
N3	C12	1.327218
N3	C13	1.336178
N4	C12	1.351111
N4	C14	1.312445
N5	C15	1.447400
N5	H30	1.008142
N5	C13	1.339754
N6	C13	1.337747
N6	C14	1.325198
C7	C9	1.525462
C7	H18	1.095057
C7	C8	1.537522
C7	C10	1.524604
C8	C11	1.524099
C8	H19	1.090132
C9	H21	1.090997
C9	H22	1.091857
C9	H20	1.091289
C10	H25	1.090959
C10	H24	1.091561
C10	H23	1.091340
C11	H28	1.090050
C11	H27	1.090402
C11	H26	1.090800
C15	H32	1.087730
C15	H31	1.089527
C15	C16	1.518826
C16	H35	1.090292
C16	H34	1.090626
C16	H33	1.090666
C17	H38	1.086804
C17	H37	1.089044
C17	H36	1.086955

Solvation input


CPCM Dielectric	-0.02382626Eh
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	-1103.92191011	Eh
Nuclear Repulsion	1367.11042536	Eh
Electronic Energy	-2471.03233547	Eh
One Electron Energy	-4222.90308888	Eh
Two Electron Energy	1751.87075341	Eh
Potential Energy	-2203.93994413	Eh
Kinetic Energy	1100.01803401	Eh
Virial Ratio	2.00354892
Dispersion correction	-0.015103773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34137	-19.89908	1.44229
y	-11.49053	10.74728	-0.74325
z	-1.29689	1.22665	-0.07024
μ [Debye]			4.12802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92191011	Eh
Final Single Point Energy	-1103.93701389
CPCM Dielectric	-0.02382626	Eh
Nuclear Repulsion	1367.11042536	Eh
Dispersion correction	-0.015103773	Eh

Report data

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