pyrithiobac-Na_CONF2_octanol

Title:	pyrithiobac-Na_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429217
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_CONF2_octanol
Cl	-4.210742	0.919596	0.028654
S	0.436099	-1.777730	-1.030303
O	1.522217	1.787148	2.239751
O	4.582186	0.755137	-1.096665
O	-1.318576	1.785331	-0.620604
O	-1.344071	0.508475	-2.454724
N	1.046906	0.136281	0.728834
N	2.600167	-0.380759	-0.975419
C	-1.093412	-1.575526	-0.160981
C	-1.910583	-0.457360	-0.356597
C	-1.509941	-2.611156	0.662192
C	-3.143003	-0.418338	0.282521
C	-2.749299	-2.552168	1.282581
C	-3.572801	-1.458278	1.093275
C	1.459681	-0.523902	-0.328817
C	1.872613	1.072959	1.183956
C	3.419510	0.549669	-0.502738
C	3.102491	1.335726	0.598020
C	-1.494560	0.651456	-1.271165
C	0.274670	1.514530	2.871172
C	4.931676	-0.045395	-2.221971
H	-0.865860	-3.465849	0.818927
H	-3.075547	-3.364943	1.917215
H	-4.543714	-1.411887	1.567092
H	3.769445	2.098908	0.973107
H	0.225649	0.491649	3.245728
H	-0.565964	1.692029	2.200424
H	0.214204	2.204383	3.709336
H	4.225416	0.078458	-3.043265
H	4.997145	-1.102314	-1.961666
H	5.911190	0.304718	-2.538025
H	-1.073483	2.497169	-1.234634

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	1.730486
S2	C15	1.764054
S2	C9	1.770879
O3	C16	1.321948
O3	C20	1.424565
O4	C17	1.321659
O4	C21	1.424538
O5	H32	0.971502
O5	C19	1.319042
O6	C19	1.201625
N7	C15	1.313336
N7	C16	1.329020
N8	C15	1.318822
N8	C17	1.326818
C9	C10	1.398688
C9	C11	1.386953
C10	C12	1.388832
C10	C19	1.496323
C11	H22	1.081622
C11	C13	1.387217
C12	C14	1.386912
C13	C14	1.382240
C13	H23	1.081574
C14	H24	1.081354
C16	C18	1.387432
C17	C18	1.389264
C18	H25	1.080724
C20	H26	1.090404
C20	H27	1.089988
C20	H28	1.087231
C21	H31	1.087160
C21	H30	1.090469
C21	H29	1.090260

Solvation input


CPCM Dielectric	-0.02912053Eh
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	-1770.93807905	Eh
Nuclear Repulsion	1997.25283909	Eh
Electronic Energy	-3768.19091815	Eh
One Electron Energy	-6403.17451066	Eh
Two Electron Energy	2634.98359251	Eh
Potential Energy	-3536.92742267	Eh
Kinetic Energy	1765.98934362	Eh
Virial Ratio	2.00280225
Dispersion correction	-0.016561107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04370	-15.07511	-0.03141
y	-0.96242	0.99429	0.03187
z	5.90294	-4.31061	1.59233
μ [Debye]			4.04899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.93807905	Eh
Final Single Point Energy	-1770.95464016
CPCM Dielectric	-0.02912053	Eh
Nuclear Repulsion	1997.25283909	Eh
Dispersion correction	-0.016561107	Eh

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