Isoxathion_CONF155_gas

Title:	Isoxathion_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382857
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_CONF155_gas
S	-1.802715	1.144763	1.682363
P	-2.219141	0.194472	0.083681
O	-1.146998	0.380774	-1.147318
O	-3.542042	0.595227	-0.704805
O	-2.343343	-1.371854	0.267114
O	1.957108	-0.975169	-1.286722
N	0.634800	-0.974762	-1.584006
C	2.264807	0.072374	-0.515385
C	3.651975	0.224328	-0.101720
C	0.156199	0.077105	-0.993242
C	1.140286	0.799378	-0.284195
C	-4.082249	1.924793	-0.661958
C	-2.560520	-2.295649	-0.819496
C	4.035733	1.347494	0.630305
C	4.610908	-0.736602	-0.422491
C	5.349219	1.507153	1.033406
C	5.924589	-0.571763	-0.016460
C	-5.190766	2.021565	0.358626
C	-2.923697	-3.632639	-0.222973
C	6.298698	0.547727	0.711303
H	1.005348	1.689574	0.303059
H	-3.295768	2.649815	-0.441061
H	-4.449037	2.125937	-1.668218
H	-3.362571	-1.931521	-1.464674
H	-1.647571	-2.367110	-1.412761
H	3.305377	2.104207	0.885199
H	4.335220	-1.616430	-0.987169
H	-5.629703	3.018911	0.328282
H	-5.981023	1.299936	0.155483
H	-4.809997	1.851193	1.364380
H	-3.077067	-4.355024	-1.024626
H	-2.128294	-4.008611	0.419139
H	-3.841734	-3.574237	0.360049
H	5.633063	2.383567	1.600158
H	6.659234	-1.324334	-0.269708
H	7.326059	0.672769	1.026145

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	1.905846
P2	O3	1.643033
P2	O4	1.591346
P2	O5	1.581914
O3	C10	1.346951
O4	C12	1.435759
O5	C13	1.442666
O6	C8	1.336782
O6	N7	1.355314
N7	C10	1.297877
C8	C9	1.455487
C8	C11	1.358871
C9	C14	1.394501
C9	C15	1.394931
C10	C11	1.411685
C11	H21	1.074953
C12	H22	1.092248
C12	H23	1.089748
C12	C18	1.509890
C13	C19	1.508403
C13	H25	1.091121
C13	H24	1.091847
C14	H26	1.082130
C14	C16	1.383194
C15	C17	1.384843
C15	H27	1.081186
C16	H34	1.081608
C16	C20	1.387717
C17	H35	1.081758
C17	C20	1.386670
C18	H28	1.090085
C18	H30	1.088831
C18	H29	1.089276
C19	H33	1.089090
C19	H32	1.089187
C19	H31	1.089959
C20	H36	1.081772

Total SCF energy

	Value	Units
Total Energy	-1600.36882276	Eh
Nuclear Repulsion	1857.05672887	Eh
Electronic Energy	-3457.42555163	Eh
One Electron Energy	-5887.22493940	Eh
Two Electron Energy	2429.79938777	Eh
Potential Energy	-3195.68457431	Eh
Kinetic Energy	1595.31575155	Eh
Virial Ratio	2.00316744
Dispersion correction	-0.015017186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07645	8.16177	0.08532
y	-2.48531	2.81417	0.32885
z	0.31955	-0.63258	-0.31302
μ [Debye]			1.17421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36882276	Eh
Final Single Point Energy	-1600.38383995
Nuclear Repulsion	1857.05672887	Eh
Dispersion correction	-0.015017186	Eh

Report data

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