Pyraclofos_CONF407_gas

Title:	Pyraclofos_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393716
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_CONF407_gas
Cl	-6.722400	-1.009577	-0.995161
S	2.595747	0.813313	-1.759369
P	3.193075	0.732052	0.227058
O	1.967307	1.418987	1.061756
O	4.259482	1.906184	0.316592
O	3.589790	-0.600465	0.716784
N	-1.203715	-0.036861	0.857073
N	-0.672587	-0.843328	1.775494
C	2.453304	-0.971725	-2.142199
C	1.155922	-1.608570	-1.679946
C	0.814850	0.701983	1.155464
C	-2.516534	-0.260786	0.409333
C	-0.334919	0.919432	0.446873
C	0.552602	-0.414553	1.969784
C	1.037979	-3.043127	-2.176754
C	5.315210	1.870837	1.291421
C	-3.368445	-1.065995	1.156865
C	-2.967812	0.304892	-0.776344
C	-4.660275	-1.296896	0.721374
C	-4.265202	0.082542	-1.206009
C	4.819148	2.047133	2.708590
C	-5.108400	-0.719750	-0.456434
H	3.320615	-1.486028	-1.730843
H	2.536645	-1.005178	-3.230420
H	1.111315	-1.595155	-0.590186
H	0.309365	-1.017978	-2.037479
H	-0.575878	1.675692	-0.278941
H	1.859947	-3.659067	-1.809678
H	1.045686	-3.094027	-3.266920
H	0.109053	-3.496349	-1.832034
H	1.211302	-0.909754	2.664844
H	5.976087	2.688776	1.008591
H	5.872658	0.937766	1.190434
H	-3.015886	-1.514164	2.074042
H	-2.314889	0.909028	-1.391334
H	-5.320035	-1.924494	1.303980
H	-4.610305	0.525137	-2.129726
H	5.674698	2.130888	3.379598
H	4.218989	2.949856	2.812779
H	4.226434	1.194992	3.039513

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	1.726042
S2	C9	1.831177
S2	P3	2.075884
P3	O6	1.474047
P3	O5	1.588655
P3	O4	1.634352
O4	C11	1.360527
O5	C16	1.437394
N7	C13	1.355569
N7	C12	1.405029
N7	N8	1.332660
N8	C14	1.312511
C9	C10	1.517382
C9	H24	1.091920
C9	H23	1.089013
C10	H25	1.090755
C10	H26	1.092377
C10	C15	1.522722
C11	C14	1.406607
C11	C13	1.367974
C12	C18	1.389055
C12	C17	1.390294
C13	H27	1.075545
C14	H31	1.078062
C15	H29	1.091381
C15	H30	1.089562
C15	H28	1.090760
C16	C21	1.511796
C16	H33	1.091590
C16	H32	1.088933
C17	C19	1.382676
C17	H34	1.079985
C18	H35	1.081435
C18	C20	1.384656
C19	H36	1.081014
C19	C22	1.386054
C20	H37	1.080851
C20	C22	1.384384
C21	H38	1.090519
C21	H39	1.089016
C21	H40	1.089479

Total SCF energy

	Value	Units
Total Energy	-2079.44987137	Eh
Nuclear Repulsion	2289.31121473	Eh
Electronic Energy	-4368.76108610	Eh
One Electron Energy	-7409.30039901	Eh
Two Electron Energy	3040.53931291	Eh
Potential Energy	-4153.03820854	Eh
Kinetic Energy	2073.58833717	Eh
Virial Ratio	2.00282676
Dispersion correction	-0.020363500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.06289	-25.64773	0.41516
y	-5.40020	5.90704	0.50684
z	0.37544	-0.67016	-0.29471
μ [Debye]			1.82604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44987137	Eh
Final Single Point Energy	-2079.47023487
Nuclear Repulsion	2289.31121473	Eh
Dispersion correction	-0.020363500	Eh

Report data

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