pyrithiobac-Na_CONF4_water

Title:	pyrithiobac-Na_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429210
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_CONF4_water
Cl	-2.991457	-2.199381	-2.475023
S	-0.798272	1.101902	1.211045
O	3.422466	-1.189876	0.000934
O	3.580526	3.225522	1.437623
O	-0.957342	0.682605	-2.180554
O	-3.063728	1.094177	-1.535863
N	1.488797	-0.093919	0.540704
N	1.562936	2.148472	1.282016
C	-1.296531	-0.523508	0.717040
C	-1.863737	-0.702430	-0.539918
C	-1.156888	-1.597446	1.585084
C	-2.284819	-1.971423	-0.913257
C	-1.567594	-2.858819	1.186905
C	-2.135967	-3.053523	-0.063037
C	0.949757	1.022228	0.970617
C	2.811291	-0.090396	0.416159
C	2.883725	2.138090	1.145952
C	3.585338	1.021445	0.709214
C	-2.042899	0.460597	-1.464384
C	2.629621	-2.329607	-0.326926
C	2.892440	4.389452	1.888820
H	-0.721934	-1.448803	2.563948
H	-1.449924	-3.700696	1.854963
H	-2.461405	-4.038077	-0.369525
H	4.660885	1.021101	0.606855
H	1.951528	-2.123029	-1.154602
H	2.053870	-2.683613	0.528290
H	3.334651	-3.100111	-0.626417
H	2.352161	4.205497	2.816863
H	2.200318	4.766597	1.136249
H	3.663377	5.134064	2.067527
H	-1.088273	1.439151	-2.776585

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	1.729282
S2	C15	1.766284
S2	C9	1.770384
O3	C16	1.324690
O3	C20	1.426563
O4	C21	1.425403
O4	C17	1.324051
O5	C19	1.319326
O5	H32	0.971986
O6	C19	1.203588
N7	C16	1.328350
N7	C15	1.311935
N8	C17	1.327820
N8	C15	1.319615
C9	C10	1.390568
C9	C11	1.387928
C10	C19	1.496452
C10	C12	1.388177
C11	C13	1.385023
C11	H22	1.081413
C12	C14	1.384186
C13	H23	1.081159
C13	C14	1.386835
C14	H24	1.081292
C16	C18	1.386081
C17	C18	1.389207
C18	H25	1.080407
C20	H28	1.086480
C20	H26	1.089739
C20	H27	1.090048
C21	H31	1.086613
C21	H29	1.089497
C21	H30	1.089786

Solvation input


CPCM Dielectric	-0.03525488Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1770.93547873	Eh
Nuclear Repulsion	1967.24893816	Eh
Electronic Energy	-3738.18441689	Eh
One Electron Energy	-6343.08102101	Eh
Two Electron Energy	2604.89660412	Eh
Potential Energy	-3536.91356665	Eh
Kinetic Energy	1765.97808792	Eh
Virial Ratio	2.00280716
Dispersion correction	-0.015863000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.30362	-15.74954	1.55408
y	2.56419	-3.72362	-1.15943
z	9.20529	-8.78600	0.41928
μ [Debye]			5.04227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.93547873	Eh
Final Single Point Energy	-1770.95134173
CPCM Dielectric	-0.03525488	Eh
Nuclear Repulsion	1967.24893816	Eh
Dispersion correction	-0.015863000	Eh

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