Isoxathion_CONF80_gas

Title:	Isoxathion_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382825
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_CONF80_gas
S	-1.823742	1.305383	1.715487
P	-2.288490	0.270786	0.184559
O	-1.216211	0.344607	-1.059213
O	-3.601988	0.661088	-0.625137
O	-2.465510	-1.275076	0.460192
O	1.853332	-1.091356	-1.128897
N	0.526992	-1.085633	-1.408638
C	2.193928	0.007257	-0.446995
C	3.591118	0.167152	-0.073210
C	0.078979	0.019322	-0.895447
C	1.087794	0.773246	-0.258564
C	-4.034963	2.024947	-0.752066
C	-2.832509	-2.235333	-0.551531
C	3.972397	1.238709	0.733781
C	4.562528	-0.733418	-0.510247
C	5.297124	1.409401	1.093413
C	5.887013	-0.558457	-0.145878
C	-5.156395	2.315568	0.216162
C	-1.997926	-3.478326	-0.366918
C	6.259257	0.510282	0.655520
H	0.982120	1.715969	0.247069
H	-3.199988	2.709863	-0.586988
H	-4.359450	2.138981	-1.786269
H	-3.896115	-2.444036	-0.428126
H	-2.684533	-1.826105	-1.552543
H	3.229499	1.940975	1.088959
H	4.288980	-1.570020	-1.138221
H	-5.517473	3.333336	0.065232
H	-5.994820	1.635720	0.067916
H	-4.812126	2.228217	1.245809
H	-0.945835	-3.270655	-0.554420
H	-2.105874	-3.885020	0.637992
H	-2.323630	-4.240555	-1.075167
H	5.578718	2.244723	1.720276
H	6.632160	-1.262869	-0.490431
H	7.295100	0.642529	0.938212

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	1.905288
P2	O4	1.591609
P2	O5	1.580190
P2	O3	1.643837
O3	C10	1.345417
O4	C12	1.436555
O5	C13	1.442347
O6	N7	1.355531
O6	C8	1.337141
N7	C10	1.298078
C8	C9	1.455136
C8	C11	1.358594
C9	C14	1.394576
C9	C15	1.394871
C10	C11	1.411286
C11	H21	1.074969
C12	H22	1.092494
C12	H23	1.089895
C12	C18	1.509813
C13	H24	1.090891
C13	H25	1.091508
C13	C19	1.508523
C14	C16	1.383247
C14	H26	1.082232
C15	C17	1.384788
C15	H27	1.081241
C16	H34	1.081672
C16	C20	1.387755
C17	H35	1.081738
C17	C20	1.386725
C18	H29	1.089553
C18	H30	1.089185
C18	H28	1.090417
C19	H31	1.088660
C19	H32	1.089448
C19	H33	1.090272
C20	H36	1.081839

Total SCF energy

	Value	Units
Total Energy	-1600.36878326	Eh
Nuclear Repulsion	1865.02430393	Eh
Electronic Energy	-3465.39308719	Eh
One Electron Energy	-5903.17067053	Eh
Two Electron Energy	2437.77758334	Eh
Potential Energy	-3195.68639250	Eh
Kinetic Energy	1595.31760924	Eh
Virial Ratio	2.00316625
Dispersion correction	-0.015533778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79685	5.92604	0.12919
y	-1.61595	1.99349	0.37755
z	-1.13033	0.69196	-0.43837
μ [Debye]			1.50676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36878326	Eh
Final Single Point Energy	-1600.38431704
Nuclear Repulsion	1865.02430393	Eh
Dispersion correction	-0.015533778	Eh

Report data

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