pyrithiobac-Na_CONF1_water

Title:	pyrithiobac-Na_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429213
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_CONF1_water
Cl	-3.907559	0.941757	-1.301668
S	0.508230	-2.041750	-0.198512
O	4.795891	0.272479	-0.026100
O	1.080381	2.521239	1.626715
O	-1.099130	-0.890934	-2.843280
O	-0.669218	1.085558	-1.882498
N	2.739404	-0.739602	-0.062489
N	0.864801	0.389662	0.828834
C	-1.131464	-1.500506	0.195527
C	-1.793867	-0.597599	-0.635835
C	-1.756997	-2.001516	1.326650
C	-3.072930	-0.187214	-0.291482
C	-3.047071	-1.597173	1.637858
C	-3.710199	-0.686513	0.833872
C	1.462166	-0.623304	0.247343
C	3.499005	0.307191	0.239277
C	1.629800	1.443539	1.087623
C	2.989523	1.463081	0.817271
C	-1.119799	-0.030592	-1.844101
C	5.347804	-0.891648	-0.635378
C	-0.332076	2.538132	1.826812
H	-1.235056	-2.698121	1.968239
H	-3.538321	-1.988655	2.517771
H	-4.713616	-0.366367	1.078472
H	3.609836	2.320800	1.033877
H	5.229817	-1.771929	-0.004222
H	6.406766	-0.682353	-0.759998
H	4.905364	-1.085323	-1.612135
H	-0.645840	1.794138	2.558500
H	-0.872270	2.374950	0.893679
H	-0.561996	3.530284	2.205715
H	-0.639130	-0.511960	-3.611018

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	1.729641
S2	C15	1.766570
S2	C9	1.771104
O3	C16	1.324214
O3	C20	1.425138
O4	C17	1.324356
O4	C21	1.426660
O5	H32	0.971927
O5	C19	1.318702
O6	C19	1.204279
N7	C15	1.319416
N7	C16	1.328093
N8	C17	1.327724
N8	C15	1.311898
C9	C11	1.386269
C9	C10	1.394698
C10	C12	1.386722
C10	C19	1.495250
C11	C13	1.387312
C11	H22	1.081350
C12	C14	1.386302
C13	H23	1.081125
C13	C14	1.383992
C14	H24	1.081281
C16	C18	1.389147
C17	C18	1.386477
C18	H25	1.080457
C20	H27	1.086616
C20	H28	1.089641
C20	H26	1.089575
C21	H31	1.086645
C21	H30	1.090493
C21	H29	1.089652

Solvation input


CPCM Dielectric	-0.03366131Eh
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	-1770.93423600	Eh
Nuclear Repulsion	2000.05517922	Eh
Electronic Energy	-3770.98941522	Eh
One Electron Energy	-6409.37990900	Eh
Two Electron Energy	2638.39049378	Eh
Potential Energy	-3536.91542773	Eh
Kinetic Energy	1765.98119173	Eh
Virial Ratio	2.00280470
Dispersion correction	-0.016833803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05395	-13.51571	-0.46175
y	0.15534	-1.00069	-0.84535
z	8.35785	-7.72444	0.63341
μ [Debye]			2.93029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.934236	Eh
Final Single Point Energy	-1770.95106981
CPCM Dielectric	-0.03366131	Eh
Nuclear Repulsion	2000.05517922	Eh
Dispersion correction	-0.016833803	Eh

Report data

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