Pyraclofos_CONF676_gas

Title:	Pyraclofos_CONF676_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393695
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF676_gas
Cl	-6.987387	-0.508570	1.293694
S	4.589205	-0.464167	-0.687227
P	2.792786	0.174818	0.089968
O	1.878207	0.243834	-1.255747
O	3.139874	1.698059	0.402259
O	2.168734	-0.590802	1.186487
N	-1.547511	0.676453	-0.656242
N	-1.336213	1.715982	-1.459886
C	4.146001	-2.167975	-1.195750
C	4.154646	-3.174812	-0.058868
C	0.566574	0.593730	-1.130607
C	-2.839425	0.412043	-0.171412
C	-0.420491	-0.041295	-0.425285
C	-0.056785	1.687109	-1.754817
C	3.847013	-4.578317	-0.565210
C	2.885039	2.281155	1.691489
C	-3.019528	-0.350531	0.975294
C	-3.943867	0.911506	-0.850967
C	-4.296815	-0.637988	1.425589
C	-5.219156	0.634907	-0.393553
C	1.455231	2.751365	1.817733
C	-5.393726	-0.146930	0.737803
H	4.897831	-2.422250	-1.945337
H	3.186528	-2.146071	-1.714010
H	5.132012	-3.158116	0.427463
H	3.426309	-2.878666	0.696468
H	-0.393254	-0.931926	0.177096
H	2.862994	-4.627608	-1.033650
H	3.856323	-5.298332	0.252531
H	4.580352	-4.909547	-1.302262
H	0.382489	2.431916	-2.399401
H	3.580010	3.117001	1.763867
H	3.130606	1.570370	2.482618
H	-2.171754	-0.713092	1.540836
H	-3.801254	1.514269	-1.735963
H	-4.433195	-1.233235	2.317446
H	-6.077677	1.021109	-0.924851
H	1.325983	3.275850	2.765225
H	1.189539	3.437337	1.013790
H	0.758281	1.913886	1.802250

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	C22	1.726138
S2	P3	2.058994
S2	C9	1.832481
P3	O6	1.475794
P3	O5	1.593191
P3	O4	1.628547
O4	C11	1.363257
O5	C16	1.437726
N7	N8	1.330831
N7	C13	1.355978
N7	C12	1.404996
N8	C14	1.313299
C9	H24	1.090716
C9	H23	1.091689
C9	C10	1.518649
C10	C15	1.523432
C10	H25	1.091806
C10	H26	1.090280
C11	C13	1.369319
C11	C14	1.404882
C12	C17	1.388845
C12	C18	1.389622
C13	H27	1.075560
C14	H31	1.078512
C15	H29	1.089591
C15	H30	1.091213
C15	H28	1.090944
C16	H33	1.091514
C16	C21	1.510426
C16	H32	1.089432
C17	C19	1.384507
C17	H34	1.081670
C18	C20	1.382786
C18	H35	1.080222
C19	H36	1.080892
C19	C22	1.384703
C20	H37	1.080966
C20	C22	1.386258
C21	H38	1.090656
C21	H40	1.089656
C21	H39	1.089713

Total SCF energy

	Value	Units
Total Energy	-2079.45076779	Eh
Nuclear Repulsion	2241.77411247	Eh
Electronic Energy	-4321.22488026	Eh
One Electron Energy	-7314.23017475	Eh
Two Electron Energy	2993.00529449	Eh
Potential Energy	-4153.03725983	Eh
Kinetic Energy	2073.58649204	Eh
Virial Ratio	2.00282808
Dispersion correction	-0.018659251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.58290	-26.97701	0.60588
y	-8.66377	8.44557	-0.21820
z	1.80683	-1.73868	0.06815
μ [Debye]			1.64600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45076779	Eh
Final Single Point Energy	-2079.46942704
Nuclear Repulsion	2241.77411247	Eh
Dispersion correction	-0.018659251	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License