Isoxathion_CONF36_octanol

Title:	Isoxathion_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382790
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_octanol
S	-1.669272	-1.507206	1.473217
P	-2.198768	-0.841329	-0.243485
O	-1.023536	-0.718564	-1.373917
O	-2.866292	0.601155	-0.271682
O	-3.149143	-1.739751	-1.139255
O	1.604655	1.422289	-1.226693
N	0.357647	1.082940	-1.645206
C	2.116567	0.458906	-0.449256
C	3.460111	0.638148	0.078220
C	0.131738	-0.078893	-1.111477
C	1.209963	-0.545964	-0.334287
C	-2.928811	1.500625	0.855888
C	-4.151693	-2.603541	-0.561969
C	4.257470	1.717194	-0.306334
C	3.967507	-0.300406	0.978606
C	5.541652	1.845343	0.199258
C	5.251000	-0.166405	1.478372
C	-1.675406	2.326187	0.991256
C	-5.310275	-1.840867	0.030374
C	6.043053	0.906225	1.089694
H	1.291128	-1.477238	0.198077
H	-3.794234	2.131288	0.658544
H	-3.127246	0.934195	1.767088
H	-4.479929	-3.229301	-1.390112
H	-3.682279	-3.250538	0.181780
H	3.890050	2.456703	-1.005629
H	3.360603	-1.139981	1.292758
H	-1.459060	2.881350	0.078732
H	-1.815620	3.048505	1.796796
H	-0.808999	1.713733	1.243752
H	-6.074629	-2.554204	0.341649
H	-5.023105	-1.268753	0.913812
H	-5.760767	-1.163473	-0.695038
H	6.153808	2.683110	-0.107889
H	5.633031	-0.901239	2.174719
H	7.046734	1.009635	1.481029

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	1.915939
P2	O4	1.589699
P2	O3	1.635273
P2	O5	1.585175
O3	C10	1.346370
O4	C12	1.443734
O5	C13	1.443779
O6	N7	1.358433
O6	C8	1.339615
N7	C10	1.298367
C8	C9	1.454465
C8	C11	1.358276
C9	C14	1.395709
C9	C15	1.396076
C10	C11	1.408811
C11	H21	1.075765
C12	H23	1.091103
C12	C18	1.506951
C12	H22	1.088870
C13	C19	1.508262
C13	H24	1.088639
C13	H25	1.091841
C14	H26	1.082074
C14	C16	1.386062
C15	C17	1.383863
C15	H27	1.082548
C16	H34	1.082094
C16	C20	1.387884
C17	H35	1.082048
C17	C20	1.388868
C18	H30	1.090649
C18	H29	1.091008
C18	H28	1.089822
C19	H32	1.090983
C19	H31	1.090862
C19	H33	1.089967
C20	H36	1.082226

Solvation input


CPCM Dielectric	-0.02254254Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38601032	Eh
Nuclear Repulsion	1884.16307889	Eh
Electronic Energy	-3484.54908920	Eh
One Electron Energy	-5942.15361905	Eh
Two Electron Energy	2457.60452985	Eh
Potential Energy	-3195.67181471	Eh
Kinetic Energy	1595.28580439	Eh
Virial Ratio	2.00319705
Dispersion correction	-0.016474727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.31113	6.33630	0.02517
y	3.36411	-3.66198	-0.29788
z	8.63093	-7.30539	1.32554
μ [Debye]			3.45387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38601032	Eh
Final Single Point Energy	-1600.40248504
CPCM Dielectric	-0.02254254	Eh
Nuclear Repulsion	1884.16307889	Eh
Dispersion correction	-0.016474727	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License