Isoxathion_CONF79_gas

Title:	Isoxathion_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382827
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_CONF79_gas
S	-4.018126	-0.854896	1.107152
P	-2.538230	-0.350390	0.017041
O	-1.265208	0.067718	0.966973
O	-2.716417	0.848531	-1.001920
O	-1.917582	-1.421951	-0.985351
O	1.476328	1.495665	-0.462148
N	0.141580	1.466078	-0.224531
C	2.082276	0.458141	0.120569
C	3.525859	0.346804	-0.025383
C	-0.051276	0.401492	0.492183
C	1.148088	-0.295842	0.756912
C	-3.555041	1.978690	-0.724720
C	-2.033072	-2.830595	-0.758126
C	4.210292	-0.682204	0.620968
C	4.244520	1.256628	-0.801210
C	5.582518	-0.800428	0.494579
C	5.618386	1.134954	-0.922570
C	-2.994743	2.890095	0.343518
C	-1.101830	-3.325374	0.325554
C	6.291854	0.108165	-0.278072
H	1.270850	-1.197205	1.330424
H	-3.628884	2.499729	-1.677929
H	-4.552305	1.624977	-0.451936
H	-3.069440	-3.078362	-0.518128
H	-1.788425	-3.287036	-1.716208
H	3.669769	-1.394056	1.231259
H	3.734341	2.062240	-1.310942
H	-3.618656	3.781956	0.410886
H	-2.997661	2.415066	1.324478
H	-1.977731	3.198292	0.107991
H	-1.370809	-2.922134	1.302117
H	-1.167780	-4.411937	0.390265
H	-0.066205	-3.065744	0.106319
H	6.100677	-1.602533	1.002707
H	6.165163	1.846954	-1.526126
H	7.365242	0.016565	-0.375961

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	1.906033
P2	O3	1.642489
P2	O5	1.593184
P2	O4	1.583491
O3	C10	1.345534
O4	C12	1.434360
O5	C13	1.431519
O6	N7	1.356057
O6	C8	1.335361
N7	C10	1.297773
C8	C9	1.455208
C8	C11	1.358724
C9	C15	1.395049
C9	C14	1.394660
C10	C11	1.412385
C11	H21	1.075380
C12	H22	1.088826
C12	H23	1.092730
C12	C18	1.511862
C13	H24	1.092267
C13	H25	1.089088
C13	C19	1.512078
C14	C16	1.383096
C14	H26	1.082291
C15	C17	1.384572
C15	H27	1.081259
C16	C20	1.387692
C16	H34	1.081691
C17	H35	1.081753
C17	C20	1.386807
C18	H30	1.088472
C18	H29	1.089928
C18	H28	1.090515
C19	H33	1.089950
C19	H32	1.090484
C19	H31	1.090242
C20	H36	1.081728

Total SCF energy

	Value	Units
Total Energy	-1600.36610617	Eh
Nuclear Repulsion	1885.41139742	Eh
Electronic Energy	-3485.77750359	Eh
One Electron Energy	-5943.86919940	Eh
Two Electron Energy	2458.09169581	Eh
Potential Energy	-3195.68939791	Eh
Kinetic Energy	1595.32329174	Eh
Virial Ratio	2.00316100
Dispersion correction	-0.016418509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96689	-4.47611	1.49078
y	-3.03781	2.43480	-0.60301
z	-0.62218	0.39699	-0.22519
μ [Debye]			4.12740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36610617	Eh
Final Single Point Energy	-1600.38252468
Nuclear Repulsion	1885.41139742	Eh
Dispersion correction	-0.016418509	Eh

Report data

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