Isoxathion_CONF97_gas

Title:	Isoxathion_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382821
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF97_gas
S	-1.956253	-1.400667	1.464184
P	-2.246066	-0.505476	-0.201770
O	-1.103798	-0.695504	-1.338023
O	-2.335659	1.081978	-0.172144
O	-3.527663	-0.916289	-1.041690
O	2.264677	-0.587778	-1.583490
N	1.034880	-0.964937	-2.015845
C	2.170835	0.103465	-0.446893
C	3.398071	0.602061	0.154782
C	0.208830	-0.491670	-1.134896
C	0.863651	0.207950	-0.094704
C	-2.999276	1.777656	0.893846
C	-4.060942	-2.251075	-1.026824
C	4.596530	0.618550	-0.558499
C	3.379610	1.082827	1.463397
C	5.748125	1.114076	0.029544
C	4.532167	1.579502	2.044772
C	-1.993018	2.347105	1.865960
C	-5.244831	-2.340725	-0.094015
C	5.721110	1.597295	1.329196
H	0.435194	0.706529	0.755631
H	-3.579750	2.566555	0.416310
H	-3.698358	1.116857	1.412510
H	-4.348095	-2.461890	-2.056504
H	-3.290731	-2.970712	-0.740663
H	4.631324	0.250180	-1.574644
H	2.461546	1.056181	2.036035
H	-2.505595	2.952827	2.613919
H	-1.462605	1.550871	2.387389
H	-1.270031	2.985061	1.357698
H	-6.014284	-1.615926	-0.358974
H	-5.685831	-3.335976	-0.156907
H	-4.942023	-2.172581	0.938831
H	6.671832	1.124473	-0.533345
H	4.504186	1.946541	3.061910
H	6.622903	1.985279	1.783683

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.913312
P2	O3	1.622331
P2	O4	1.590256
P2	O5	1.586419
O3	C10	1.343801
O4	C12	1.435510
O5	C13	1.437450
O6	N7	1.357048
O6	C8	1.333595
N7	C10	1.297078
C8	C9	1.454895
C8	C11	1.357823
C9	C14	1.394756
C9	C15	1.394256
C10	C11	1.414305
C11	H21	1.074814
C12	H23	1.092878
C12	H22	1.089657
C12	C18	1.510574
C13	H24	1.089560
C13	H25	1.092241
C13	C19	1.509888
C14	H26	1.081415
C14	C16	1.384742
C15	H27	1.082343
C15	C17	1.383138
C16	H34	1.081752
C16	C20	1.386840
C17	H35	1.081698
C17	C20	1.387786
C18	H29	1.089594
C18	H28	1.090448
C18	H30	1.089967
C19	H31	1.089768
C19	H33	1.089374
C19	H32	1.090395
C20	H36	1.081814

Total SCF energy

	Value	Units
Total Energy	-1600.36774024	Eh
Nuclear Repulsion	1871.19734601	Eh
Electronic Energy	-3471.56508625	Eh
One Electron Energy	-5915.14731143	Eh
Two Electron Energy	2443.58222519	Eh
Potential Energy	-3195.69495076	Eh
Kinetic Energy	1595.32721053	Eh
Virial Ratio	2.00315956
Dispersion correction	-0.015727423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37495	7.87096	-0.50399
y	6.47170	-5.47433	0.99737
z	10.21555	-9.23394	0.98160
μ [Debye]			3.78063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36774024	Eh
Final Single Point Energy	-1600.38346766
Nuclear Repulsion	1871.19734601	Eh
Dispersion correction	-0.015727423	Eh

Report data

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