dimethametryn_CONF44_octanol

Title:	dimethametryn_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402839
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_CONF44_octanol
S	-2.421624	2.603226	0.087728
N	1.905530	0.257253	0.392141
N	0.009651	-1.044657	0.308925
N	-0.101102	1.320733	0.225910
N	-1.924837	-2.242854	0.224326
N	-2.087650	0.045922	0.134036
C	3.710414	-1.132891	-0.597037
C	2.839985	-0.827851	0.633727
C	2.869572	-1.629465	-1.766999
C	4.581642	0.043779	-1.021528
C	3.661041	-0.515499	1.878554
C	0.575140	0.155331	0.309291
C	-1.323047	-1.049270	0.219019
C	-1.404045	1.179418	0.150932
C	-3.344812	-2.460515	0.057926
C	-3.791525	-2.496090	-1.394049
C	-1.221640	3.946668	0.117750
H	4.373652	-1.950533	-0.292456
H	2.241900	-1.716717	0.836447
H	2.233246	-2.468945	-1.480920
H	2.225797	-0.842555	-2.164940
H	3.507870	-1.968087	-2.585535
H	5.212420	-0.232772	-1.868371
H	3.979957	0.899076	-1.338429
H	5.246889	0.379959	-0.224812
H	4.408163	-1.291252	2.052928
H	4.186686	0.437721	1.797010
H	3.020805	-0.465129	2.760117
H	2.266327	1.199402	0.415321
H	-1.316227	-3.045691	0.223905
H	-3.580810	-3.408506	0.542026
H	-3.888674	-1.688175	0.600551
H	-3.267272	-3.273452	-1.951734
H	-4.860373	-2.706842	-1.455219
H	-3.612041	-1.541893	-1.890361
H	-0.578891	3.890043	0.991801
H	-1.798634	4.868299	0.168156
H	-0.614894	3.966311	-0.783186

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	1.751197
S1	C17	1.801582
N2	C12	1.336858
N2	H29	1.009137
N2	C8	1.452247
N3	C12	1.326555
N3	C13	1.335735
N4	C12	1.349969
N4	C14	1.312727
N5	C13	1.336721
N5	C15	1.446165
N5	H30	1.007449
N6	C13	1.338389
N6	C14	1.323788
C7	H18	1.095989
C7	C8	1.538010
C7	C9	1.523946
C7	C10	1.524396
C8	C11	1.523578
C8	H19	1.090359
C9	H22	1.091829
C9	H21	1.091802
C9	H20	1.091549
C10	H23	1.091561
C10	H24	1.092696
C10	H25	1.091021
C11	H28	1.090684
C11	H27	1.091595
C11	H26	1.091050
C15	H32	1.089375
C15	H31	1.090291
C15	C16	1.519556
C16	H35	1.090427
C16	H34	1.091144
C16	H33	1.090938
C17	H38	1.086376
C17	H37	1.088516
C17	H36	1.086415

Solvation input


CPCM Dielectric	-0.02054255Eh
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	-1103.93378278	Eh
Nuclear Repulsion	1383.73558637	Eh
Electronic Energy	-2487.66936915	Eh
One Electron Energy	-4256.23245781	Eh
Two Electron Energy	1768.56308866	Eh
Potential Energy	-2203.94981561	Eh
Kinetic Energy	1100.01603283	Eh
Virial Ratio	2.00356154
Dispersion correction	-0.015708490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.47511	-17.09615	1.37896
y	-9.72031	8.99253	-0.72778
z	-5.15198	5.30024	0.14826
μ [Debye]			3.98113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93378278	Eh
Final Single Point Energy	-1103.94949127
CPCM Dielectric	-0.02054255	Eh
Nuclear Repulsion	1383.73558637	Eh
Dispersion correction	-0.015708490	Eh

Report data

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