metribuzin_CONF2_octanol

Title:	metribuzin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402758
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H14N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
metribuzin_CONF2_octanol
S	3.239474	0.036099	-0.094204
O	-1.159092	2.049830	0.560856
N	0.815512	1.015258	0.219090
N	-0.419928	-1.289127	-0.346866
N	0.924132	-1.233350	-0.363790
N	1.554463	2.153782	0.484979
C	-2.666831	-0.450951	-0.082868
C	-1.160245	-0.273408	-0.060527
C	-3.023564	-1.883486	-0.480567
C	-3.289261	0.503870	-1.111457
C	-3.248484	-0.177276	1.310889
C	-0.568641	1.029580	0.268803
C	1.504030	-0.113192	-0.088010
C	3.687825	-1.650303	-0.549174
H	-2.654745	-2.139608	-1.474206
H	-4.109762	-1.991326	-0.492005
H	-2.625576	-2.618900	0.219111
H	-4.364102	0.323778	-1.175501
H	-2.870933	0.342680	-2.107094
H	-3.150182	1.551400	-0.851682
H	-2.826659	-0.854080	2.056608
H	-3.078009	0.844089	1.646014
H	-4.328143	-0.339072	1.295649
H	1.368365	2.845471	-0.233516
H	1.261236	2.539137	1.375815
H	4.776382	-1.666075	-0.574268
H	3.308956	-1.916548	-1.533011
H	3.341841	-2.371978	0.186449

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	C13	1.741865
S1	C14	1.803321
O2	C12	1.214429
N3	C13	1.357117
N3	C12	1.385120
N3	N6	1.383106
N4	N5	1.345323
N4	C8	1.289087
N5	C13	1.291158
N6	H25	1.013938
N6	H24	1.014545
C7	C8	1.517176
C7	C9	1.528914
C7	C11	1.534854
C7	C10	1.535284
C8	C12	1.468411
C9	H15	1.090387
C9	H16	1.091598
C9	H17	1.090311
C10	H20	1.088184
C10	H19	1.091913
C10	H18	1.091704
C11	H22	1.088374
C11	H21	1.091832
C11	H23	1.091821
C14	H26	1.088960
C14	H27	1.087365
C14	H28	1.087042

Solvation input


CPCM Dielectric	-0.02200654Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1005.74402676	Eh
Nuclear Repulsion	1061.48633173	Eh
Electronic Energy	-2067.23035850	Eh
One Electron Energy	-3483.23384611	Eh
Two Electron Energy	1416.00348761	Eh
Potential Energy	-2008.22072251	Eh
Kinetic Energy	1002.47669575	Eh
Virial Ratio	2.00325926
Dispersion correction	-0.011882621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31873	16.17196	0.85323
y	-5.16088	5.74546	0.58458
z	-1.22055	1.24663	0.02608
μ [Debye]			2.62977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1005.74402676	Eh
Final Single Point Energy	-1005.75590938
CPCM Dielectric	-0.02200654	Eh
Nuclear Repulsion	1061.48633173	Eh
Dispersion correction	-0.011882621	Eh

Report data

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