Isoxathion_CONF153_gas

Title:	Isoxathion_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382858
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_CONF153_gas
S	-2.489910	1.426238	1.726938
P	-2.536684	-0.025340	0.489680
O	-1.384005	-1.174705	0.646935
O	-2.356012	0.353310	-1.051230
O	-3.831808	-0.926460	0.602711
O	1.679412	-1.276369	-0.791818
N	0.409332	-1.728448	-0.641634
C	1.903465	-0.226696	0.003926
C	3.219452	0.391749	-0.043683
C	-0.116932	-0.952202	0.253487
C	0.778158	0.035975	0.719182
C	-2.423796	1.695226	-1.555113
C	-3.984323	-2.272826	0.121247
C	3.465870	1.549784	0.693291
C	4.243702	-0.149864	-0.820539
C	4.710529	2.152102	0.657905
C	5.487556	0.457932	-0.852927
C	-1.053539	2.326144	-1.619287
C	-3.829811	-2.422415	-1.375592
C	5.726602	1.607499	-0.114765
H	0.593304	0.790229	1.463552
H	-2.864739	1.607640	-2.547737
H	-3.094800	2.295316	-0.937299
H	-3.287956	-2.925557	0.649787
H	-4.992499	-2.548133	0.427664
H	2.679828	1.986756	1.295455
H	4.073961	-1.047144	-1.399683
H	-0.639374	2.463607	-0.621359
H	-0.361978	1.720887	-2.204392
H	-1.126133	3.307534	-2.089235
H	-4.109663	-3.439535	-1.652073
H	-4.483434	-1.738589	-1.915819
H	-2.805525	-2.264239	-1.708315
H	4.887359	3.050684	1.233553
H	6.274656	0.029025	-1.458529
H	6.699704	2.079242	-0.142410

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	1.907898
P2	O4	1.597004
P2	O3	1.635371
P2	O5	1.581815
O3	C10	1.345282
O4	C12	1.435002
O5	C13	1.437974
O6	N7	1.356478
O6	C8	1.336122
N7	C10	1.296439
C8	C9	1.454841
C8	C11	1.359008
C9	C14	1.394596
C9	C15	1.394969
C10	C11	1.412286
C11	H21	1.075712
C12	H22	1.089681
C12	C18	1.509894
C12	H23	1.091810
C13	H24	1.091027
C13	H25	1.089084
C13	C19	1.512210
C14	H26	1.082316
C14	C16	1.383190
C15	H27	1.081356
C15	C17	1.384788
C16	C20	1.387810
C16	H34	1.081707
C17	C20	1.386914
C17	H35	1.081777
C18	H29	1.089468
C18	H30	1.090526
C18	H28	1.089169
C19	H33	1.088525
C19	H32	1.089351
C19	H31	1.090547
C20	H36	1.081773

Total SCF energy

	Value	Units
Total Energy	-1600.36552684	Eh
Nuclear Repulsion	1901.85451406	Eh
Electronic Energy	-3502.22004090	Eh
One Electron Energy	-5976.57188603	Eh
Two Electron Energy	2474.35184513	Eh
Potential Energy	-3195.67996136	Eh
Kinetic Energy	1595.31443452	Eh
Virial Ratio	2.00316620
Dispersion correction	-0.017081638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29066	-0.71670	0.57395
y	3.69312	-3.29471	0.39842
z	-11.07805	10.27754	-0.80052
μ [Debye]			2.70075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36552684	Eh
Final Single Point Energy	-1600.38260848
Nuclear Repulsion	1901.85451406	Eh
Dispersion correction	-0.017081638	Eh

Report data

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