dimethametryn_CONF45_octanol

Title:	dimethametryn_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402838
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_CONF45_octanol
S	-1.999550	2.996041	-0.148724
N	2.083196	0.418999	0.315615
N	0.134221	-0.800242	0.411240
N	0.117966	1.549741	0.118143
N	-1.846832	-1.916897	0.488058
N	-1.921286	0.358325	0.173862
C	3.801020	-0.997247	-0.732042
C	2.985630	-0.696037	0.537017
C	4.783304	-2.142314	-0.504267
C	2.892316	-1.319224	-1.913350
C	3.852165	-0.394527	1.754285
C	0.748455	0.372268	0.286239
C	-1.196523	-0.757388	0.351781
C	-1.195786	1.454714	0.073321
C	-3.275463	-2.098009	0.355300
C	-3.737710	-2.257804	-1.084080
C	-3.741539	2.537471	-0.166554
H	4.379095	-0.096974	-0.977374
H	2.365793	-1.566875	0.757051
H	5.554663	-1.895736	0.225286
H	4.269216	-3.041937	-0.155288
H	5.294643	-2.399329	-1.433617
H	2.276279	-2.198966	-1.711273
H	2.225593	-0.493913	-2.163294
H	3.483405	-1.533626	-2.805649
H	4.456561	-1.254392	2.040237
H	4.529414	0.442086	1.565390
H	3.229199	-0.136741	2.611601
H	2.491914	1.337363	0.223900
H	-1.268940	-2.739386	0.558835
H	-3.537773	-2.986760	0.929736
H	-3.787234	-1.259053	0.825617
H	-3.251045	-3.108286	-1.564602
H	-4.814767	-2.429005	-1.118031
H	-3.523816	-1.365197	-1.673345
H	-4.296752	3.466776	-0.295454
H	-4.046652	2.076924	0.771096
H	-3.976987	1.873723	-0.996171

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	1.752435
S1	C17	1.801424
N2	C12	1.335882
N2	C8	1.451451
N2	H29	1.009383
N3	C12	1.329544
N3	C13	1.332761
N4	C12	1.346185
N4	C14	1.317947
N5	C15	1.446172
N5	H30	1.007699
N5	C13	1.336389
N6	C14	1.318532
N6	C13	1.342294
C7	C8	1.538213
C7	H18	1.097657
C7	C9	1.525759
C7	C10	1.524763
C8	C11	1.524314
C8	H19	1.091316
C9	H20	1.089974
C9	H21	1.093341
C9	H22	1.091428
C10	H25	1.091582
C10	H23	1.092832
C10	H24	1.090014
C11	H27	1.092826
C11	H28	1.090656
C11	H26	1.089234
C15	H32	1.089475
C15	H31	1.090258
C15	C16	1.520204
C16	H35	1.090748
C16	H34	1.091107
C16	H33	1.091359
C17	H36	1.090176
C17	H38	1.088238
C17	H37	1.088295

Solvation input


CPCM Dielectric	-0.02087486Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1103.93335739	Eh
Nuclear Repulsion	1379.98076003	Eh
Electronic Energy	-2483.91411743	Eh
One Electron Energy	-4248.69962218	Eh
Two Electron Energy	1764.78550475	Eh
Potential Energy	-2203.93845035	Eh
Kinetic Energy	1100.00509295	Eh
Virial Ratio	2.00357113
Dispersion correction	-0.015832593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.43156	-11.47592	-0.04436
y	-17.85567	16.28723	-1.56844
z	-4.05528	4.18053	0.12525
μ [Debye]			4.00093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93335739	Eh
Final Single Point Energy	-1103.94918999
CPCM Dielectric	-0.02087486	Eh
Nuclear Repulsion	1379.98076003	Eh
Dispersion correction	-0.015832593	Eh

Report data

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