pyrithiobac-Na_CONF6_octanol

Title:	pyrithiobac-Na_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429214
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11ClN2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
pyrithiobac-Na_CONF6_octanol
Cl	-4.566442	0.193695	-1.175720
S	0.601141	-1.434713	-0.639210
O	5.098545	0.100389	0.376431
O	1.575533	2.497039	2.225639
O	-1.845312	0.834351	-2.600401
O	-1.581557	-1.361803	-2.949657
N	2.941408	-0.538789	-0.036736
N	1.151302	0.687281	0.895061
C	-0.977568	-1.044001	0.064950
C	-2.008209	-0.580787	-0.750961
C	-1.193088	-1.240553	1.423324
C	-3.251538	-0.328041	-0.179279
C	-2.431480	-0.962529	1.973371
C	-3.470683	-0.511119	1.174293
C	1.665086	-0.286171	0.180544
C	3.801122	0.288366	0.544626
C	2.023534	1.500964	1.480500
C	3.395718	1.352083	1.341230
C	-1.792015	-0.427442	-2.222110
C	5.536498	-0.990861	-0.427414
C	0.168262	2.660508	2.375359
H	-0.393857	-1.611546	2.050301
H	-2.598528	-1.114843	3.031145
H	-4.444595	-0.314479	1.601032
H	4.101460	2.015660	1.820386
H	5.208785	-1.948974	-0.023313
H	6.622796	-0.949839	-0.410286
H	5.191201	-0.898795	-1.457512
H	-0.321571	2.850739	1.419814
H	0.040464	3.526390	3.020480
H	-0.293079	1.791929	2.846715
H	-1.722041	0.910222	-3.561395

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.730340
S2	C15	1.767236
S2	C9	1.772236
O3	C16	1.321715
O3	C20	1.424358
O4	C17	1.322158
O4	C21	1.424623
O5	C19	1.318357
O5	H32	0.971834
O6	C19	1.202767
N7	C15	1.319100
N7	C16	1.327130
N8	C17	1.328762
N8	C15	1.312295
C9	C11	1.389339
C9	C10	1.393736
C10	C19	1.494836
C10	C12	1.391606
C11	C13	1.383280
C11	H22	1.081437
C12	C14	1.383365
C13	H23	1.081661
C13	C14	1.386449
C14	H24	1.081332
C16	C18	1.389397
C17	C18	1.387246
C18	H25	1.080739
C20	H27	1.087207
C20	H28	1.090325
C20	H26	1.090263
C21	H30	1.087320
C21	H29	1.090500
C21	H31	1.090615

Solvation input


CPCM Dielectric	-0.02927619Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1770.93888219	Eh
Nuclear Repulsion	1948.03607311	Eh
Electronic Energy	-3718.97495531	Eh
One Electron Energy	-6304.55177491	Eh
Two Electron Energy	2585.57681960	Eh
Potential Energy	-3536.92191597	Eh
Kinetic Energy	1765.98303377	Eh
Virial Ratio	2.00280628
Dispersion correction	-0.015178362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.98657	-16.92820	0.05836
y	3.98524	-2.94653	1.03872
z	11.34098	-9.87326	1.46773
μ [Debye]			4.57280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.93888219	Eh
Final Single Point Energy	-1770.95406056
CPCM Dielectric	-0.02927619	Eh
Nuclear Repulsion	1948.03607311	Eh
Dispersion correction	-0.015178362	Eh

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