Isoxathion_CONF36_gas

Title:	Isoxathion_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382841
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_CONF36_gas
S	-1.703038	-1.778079	1.352350
P	-2.190449	-0.948137	-0.304893
O	-1.035276	-0.833564	-1.444288
O	-2.755714	0.537005	-0.205750
O	-3.234726	-1.704789	-1.227582
O	1.596996	1.302805	-1.418445
N	0.366635	0.925311	-1.846844
C	2.070353	0.434723	-0.518919
C	3.389213	0.682255	0.043614
C	0.111990	-0.172345	-1.203716
C	1.155529	-0.551789	-0.331106
C	-2.704453	1.355461	0.969918
C	-4.284341	-2.505677	-0.672075
C	4.214117	1.689323	-0.457213
C	3.842879	-0.103390	1.103177
C	5.467062	1.899677	0.094813
C	5.095425	0.110257	1.649690
C	-1.365397	2.035577	1.134500
C	-5.356365	-1.680384	0.004589
C	5.912344	1.113394	1.147273
H	1.197732	-1.416886	0.305890
H	-3.499720	2.087343	0.831831
H	-2.943783	0.752944	1.849242
H	-4.693214	-3.051284	-1.521195
H	-3.857869	-3.231726	0.024375
H	3.883573	2.307000	-1.281194
H	3.210983	-0.882611	1.509200
H	-1.081540	2.577916	0.233463
H	-1.420129	2.748413	1.958000
H	-0.580901	1.316893	1.372358
H	-6.188620	-2.327926	0.281912
H	-4.989013	-1.213054	0.918732
H	-5.738178	-0.903116	-0.656312
H	6.099776	2.682004	-0.302746
H	5.433905	-0.505749	2.472065
H	6.891614	1.281677	1.575324

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	1.916462
P2	O5	1.585683
P2	O4	1.592169
P2	O3	1.626583
O3	C10	1.345847
O4	C12	1.433420
O5	C13	1.432376
O6	N7	1.356398
O6	C8	1.336705
N7	C10	1.297423
C8	C9	1.455028
C8	C11	1.358449
C9	C14	1.394805
C9	C15	1.394892
C10	C11	1.412232
C11	H21	1.075145
C12	H23	1.092482
C12	C18	1.510866
C12	H22	1.089573
C13	C19	1.512686
C13	H24	1.088976
C13	H25	1.092734
C14	H26	1.081540
C14	C16	1.385227
C15	C17	1.383182
C15	H27	1.082281
C16	H34	1.081858
C16	C20	1.387151
C17	H35	1.081819
C17	C20	1.387827
C18	H30	1.090191
C18	H29	1.090543
C18	H28	1.089300
C19	H33	1.089365
C19	H32	1.090414
C19	H31	1.090352
C20	H36	1.081904

Total SCF energy

	Value	Units
Total Energy	-1600.36753372	Eh
Nuclear Repulsion	1892.43715648	Eh
Electronic Energy	-3492.80469020	Eh
One Electron Energy	-5957.78500418	Eh
Two Electron Energy	2464.98031398	Eh
Potential Energy	-3195.68943882	Eh
Kinetic Energy	1595.32190510	Eh
Virial Ratio	2.00316277
Dispersion correction	-0.016852082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75728	5.79828	0.04099
y	4.36088	-4.28993	0.07095
z	9.83601	-8.82815	1.00785
μ [Debye]			2.57022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36753372	Eh
Final Single Point Energy	-1600.3843858
Nuclear Repulsion	1892.43715648	Eh
Dispersion correction	-0.016852082	Eh

Report data

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