pyrithiobac-Na_CONF1_octanol

Title:	pyrithiobac-Na_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429218
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_octanol
Cl	-3.976201	0.935221	-1.225072
S	0.509943	-2.009347	-0.278254
O	4.814914	0.240384	0.029060
O	1.091551	2.533227	1.601417
O	-1.136110	-0.852944	-2.852649
O	-0.786203	1.142382	-1.903502
N	2.748359	-0.735207	-0.064766
N	0.862792	0.420095	0.764279
C	-1.125803	-1.489648	0.161230
C	-1.821630	-0.584909	-0.640489
C	-1.715301	-2.014673	1.301007
C	-3.097419	-0.197561	-0.257131
C	-3.002112	-1.633759	1.650982
C	-3.698480	-0.722663	0.876444
C	1.464969	-0.603143	0.206676
C	3.514901	0.298132	0.262029
C	1.637636	1.456147	1.064593
C	3.006533	1.456040	0.837681
C	-1.185339	0.009625	-1.856591
C	5.352056	-0.931477	-0.575898
C	-0.323099	2.569842	1.770621
H	-1.167208	-2.713113	1.918690
H	-3.465190	-2.044343	2.537913
H	-4.700341	-0.421377	1.150793
H	3.633210	2.301016	1.084864
H	5.195777	-1.814810	0.043874
H	6.419198	-0.748279	-0.673822
H	4.927731	-1.107945	-1.564658
H	-0.670733	1.795446	2.454872
H	-0.844889	2.467611	0.818280
H	-0.541701	3.546541	2.195325
H	-0.699770	-0.455823	-3.624920

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	1.729845
S2	C15	1.767666
S2	C9	1.771694
O3	C16	1.321985
O3	C20	1.423992
O4	C17	1.321548
O4	C21	1.425204
O5	H32	0.971854
O5	C19	1.318552
O6	C19	1.201935
N7	C15	1.318413
N7	C16	1.327468
N8	C17	1.328147
N8	C15	1.311699
C9	C11	1.386453
C9	C10	1.394805
C10	C12	1.387314
C10	C19	1.495741
C11	C13	1.386889
C11	H22	1.081553
C12	C14	1.386362
C13	H23	1.081511
C13	C14	1.383811
C14	H24	1.081557
C16	C18	1.389447
C17	C18	1.387576
C18	H25	1.080652
C20	H27	1.087172
C20	H28	1.090339
C20	H26	1.090329
C21	H31	1.087245
C21	H30	1.090720
C21	H29	1.090293

Solvation input


CPCM Dielectric	-0.02802815Eh
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	-1770.93960168	Eh
Nuclear Repulsion	1997.86981563	Eh
Electronic Energy	-3768.80941731	Eh
One Electron Energy	-6404.81405222	Eh
Two Electron Energy	2636.00463491	Eh
Potential Energy	-3536.93699596	Eh
Kinetic Energy	1765.99739429	Eh
Virial Ratio	2.00279854
Dispersion correction	-0.016745137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.37554	-13.73125	-0.35571
y	0.00304	-0.79902	-0.79598
z	8.34592	-7.71893	0.62699
μ [Debye]			2.72960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.93960168	Eh
Final Single Point Energy	-1770.95634681
CPCM Dielectric	-0.02802815	Eh
Nuclear Repulsion	1997.86981563	Eh
Dispersion correction	-0.016745137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License