pyrithiobac-Na_CONF6_water

Title:	pyrithiobac-Na_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429208
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_water
Cl	-4.585290	0.205331	-1.125333
S	0.601581	-1.402573	-0.692153
O	5.101424	0.086065	0.412081
O	1.569026	2.506114	2.206807
O	-1.927765	0.840972	-2.620286
O	-1.602372	-1.348914	-2.957281
N	2.943429	-0.540448	-0.042329
N	1.147885	0.712155	0.848138
C	-0.972284	-1.040757	0.036602
C	-2.016813	-0.569826	-0.757312
C	-1.163605	-1.251269	1.396242
C	-3.249470	-0.320699	-0.160454
C	-2.392340	-0.978621	1.970786
C	-3.444731	-0.517304	1.195029
C	1.665518	-0.271946	0.149978
C	3.799422	0.281061	0.553826
C	2.017625	1.509624	1.458512
C	3.389555	1.345613	1.345383
C	-1.826835	-0.414491	-2.230654
C	5.556271	-1.010633	-0.376482
C	0.161298	2.674342	2.357008
H	-0.352974	-1.628021	2.004898
H	-2.541342	-1.142102	3.029131
H	-4.410679	-0.323464	1.640809
H	4.092711	1.998622	1.842114
H	5.219311	-1.965449	0.026331
H	6.641395	-0.970271	-0.335124
H	5.235436	-0.922936	-1.414189
H	-0.318180	2.923580	1.410634
H	0.038148	3.504094	3.047454
H	-0.311618	1.786229	2.776466
H	-1.832542	0.910285	-3.585265

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	1.729773
S2	C15	1.766200
S2	C9	1.771735
O3	C16	1.324132
O3	C20	1.425294
O4	C17	1.324454
O4	C21	1.425678
O5	C19	1.318403
O5	H32	0.972140
O6	C19	1.204789
N7	C15	1.319898
N7	C16	1.327781
N8	C17	1.328518
N8	C15	1.312946
C9	C11	1.389079
C9	C10	1.393957
C10	C19	1.493639
C10	C12	1.392030
C11	C13	1.383556
C11	H22	1.081447
C12	C14	1.383515
C13	H23	1.081213
C13	C14	1.386412
C14	H24	1.081365
C16	C18	1.388461
C17	C18	1.386322
C18	H25	1.080551
C20	H27	1.086662
C20	H28	1.089707
C20	H26	1.089713
C21	H30	1.086448
C21	H29	1.089790
C21	H31	1.090110

Solvation input


CPCM Dielectric	-0.03504070Eh
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	-1770.93368144	Eh
Nuclear Repulsion	1947.42731342	Eh
Electronic Energy	-3718.36099486	Eh
One Electron Energy	-6303.44997454	Eh
Two Electron Energy	2585.08897968	Eh
Potential Energy	-3536.90430780	Eh
Kinetic Energy	1765.97062637	Eh
Virial Ratio	2.00281038
Dispersion correction	-0.015162596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.11932	-17.10062	0.01870
y	3.83419	-2.77457	1.05962
z	11.40666	-9.81818	1.58848
μ [Debye]			4.85370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.93368144	Eh
Final Single Point Energy	-1770.94884403
CPCM Dielectric	-0.0350407	Eh
Nuclear Repulsion	1947.42731342	Eh
Dispersion correction	-0.015162596	Eh

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