Isoxathion_CONF49_water

Title:	Isoxathion_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382714
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_CONF49_water
S	-1.763102	-1.003609	2.062461
P	-2.351721	-0.437375	0.335197
O	-1.199232	-0.516459	-0.837379
O	-2.856870	1.061053	0.311731
O	-3.502862	-1.246466	-0.396437
O	1.482090	1.565601	-0.652815
N	0.160446	1.334427	-0.869660
C	2.108782	0.426153	-0.319755
C	3.539749	0.489252	-0.069869
C	0.005975	0.061948	-0.658673
C	1.203456	-0.587468	-0.304874
C	-3.416726	1.709652	-0.861642
C	-3.710056	-2.666897	-0.207500
C	4.236205	1.696605	-0.149832
C	4.232010	-0.681451	0.245344
C	5.602720	1.724631	0.079487
C	5.596977	-0.645430	0.472641
C	-3.154904	3.188108	-0.754373
C	-2.643228	-3.505070	-0.864415
C	6.287085	0.557424	0.388911
H	1.352462	-1.630802	-0.085613
H	-2.970051	1.303991	-1.770499
H	-4.485833	1.497970	-0.880325
H	-3.776219	-2.875737	0.861370
H	-4.684998	-2.858597	-0.650166
H	3.724962	2.619037	-0.390765
H	3.705397	-1.624953	0.309152
H	-3.611265	3.687465	-1.609086
H	-3.591367	3.611739	0.150134
H	-2.088308	3.409840	-0.767351
H	-2.922346	-4.554764	-0.769089
H	-2.550452	-3.279733	-1.926393
H	-1.668962	-3.382343	-0.390674
H	6.134475	2.664462	0.014744
H	6.122950	-1.559413	0.713721
H	7.354284	0.584663	0.564395

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	1.910637
P2	O3	1.646031
P2	O4	1.581459
P2	O5	1.585888
O3	C10	1.348708
O4	C12	1.452902
O5	C13	1.447843
O6	N7	1.359120
O6	C8	1.342391
N7	C10	1.299069
C8	C9	1.453991
C8	C11	1.359141
C9	C14	1.396118
C9	C15	1.396112
C10	C11	1.407436
C11	H21	1.076487
C12	H22	1.090917
C12	H23	1.090022
C12	C18	1.505287
C13	H24	1.091089
C13	C19	1.507380
C13	H25	1.087756
C14	H26	1.081804
C14	C16	1.385906
C15	C17	1.384231
C15	H27	1.082400
C16	H34	1.081775
C16	C20	1.387974
C17	H35	1.081726
C17	C20	1.389287
C18	H30	1.089477
C18	H29	1.089998
C18	H28	1.090026
C19	H32	1.089579
C19	H31	1.090345
C19	H33	1.090269
C20	H36	1.081874

Solvation input


CPCM Dielectric	-0.02750677Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37895978	Eh
Nuclear Repulsion	1867.58711793	Eh
Electronic Energy	-3467.96607771	Eh
One Electron Energy	-5909.46324505	Eh
Two Electron Energy	2441.49716734	Eh
Potential Energy	-3195.64394827	Eh
Kinetic Energy	1595.26498849	Eh
Virial Ratio	2.00320572
Dispersion correction	-0.015645564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12377	2.57798	0.45420
y	-2.05304	0.80039	-1.25264
z	-6.43961	5.14903	-1.29058
μ [Debye]			4.71503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37895978	Eh
Final Single Point Energy	-1600.39460534
CPCM Dielectric	-0.02750677	Eh
Nuclear Repulsion	1867.58711793	Eh
Dispersion correction	-0.015645564	Eh

Report data

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